diff --git a/GITHUB.md b/GITHUB.md
index cee4cc8c..d5902aa2 100644
--- a/GITHUB.md
+++ b/GITHUB.md
@@ -13,12 +13,6 @@ dev:
bugfix:
A fork of the *master* on which the bug fixes are made.
-dev-lcpq:
- Toulouse development branch
-
-dev-lct:
- Paris development branch
-
gh-pages:
This is an independent branch, containing only the web site of QP2.
diff --git a/INSTALL.rst b/INSTALL.rst
index 979c8edd..f1657dbb 100644
--- a/INSTALL.rst
+++ b/INSTALL.rst
@@ -25,8 +25,8 @@ sets all the environment variables required for the normal operation of the
Running this script will also tell you which external dependencies are missing
and need to be installed.
-When all dependencies have been installed, ( the :command:`configure` will tell you)
-source the :file:`quantum_package.rc` in order to load all environment variables and compile the |QP|.
+When all dependencies have been installed, ( the :command:`configure` will tell you)
+source the :file:`quantum_package.rc` in order to load all environment variables and compile the |QP|.
Requirements
@@ -36,7 +36,7 @@ Requirements
- Fortran compiler : GNU Fortran, Intel Fortran or IBM XL Fortran
- `GNU make`_
- `Autoconf`_
-- `Python`_ > 2.6
+- `Python`_ > 3.0
- |IRPF90| : Fortran code generator
- |EZFIO| : Easy Fortran Input/Output library generator
- |BLAS| and |LAPACK|
@@ -44,7 +44,7 @@ Requirements
- `GNU Patch`_
- |ZeroMQ| : networking library
- `GMP `_ : Gnu Multiple Precision Arithmetic Library
-- |OCaml| compiler with |OPAM| package manager
+- |OCaml| compiler with |OPAM| package manager
- `Bubblewrap `_ : Sandboxing tool required by Opam
- `libcap `_ : POSIX capabilities required by Bubblewrap
- |Ninja| : a parallel build system
@@ -74,29 +74,29 @@ Help for installing external dependencies
Using the :command:`configure` executable
-----------------------------------------
-The :command:`configure` executable can help you in installing the minimal dependencies you will need to compile the |QP|.
-The command is to be used as follows:
+The :command:`configure` executable can help you in installing the minimal dependencies you will need to compile the |QP|.
+The command is to be used as follows:
.. code:: bash
./configure --install
-The following packages are supported by the :command:`configure` installer:
+The following packages are supported by the :command:`configure` installer:
-* ninja
-* irpf90
-* zeromq
+* ninja
+* irpf90
+* zeromq
* f77zmq
* gmp
* libcap
* bwrap
* ocaml ( :math:`\approx` 10 minutes)
-* ezfio
-* docopt
-* resultsFile
+* ezfio
+* docopt
+* resultsFile
* bats
-Example:
+Example:
.. code:: bash
@@ -115,7 +115,7 @@ Example:
If the :command:`configure` executable fails to install a specific dependency
-----------------------------------------------------------------------------
-If the :command:`configure` executable does not succeed to install a specific dependency,
+If the :command:`configure` executable does not succeed to install a specific dependency,
there are some proposition of how to download and install the minimal dependencies to compile and use the |QP|.
@@ -140,7 +140,7 @@ IRPF90
------
*IRPF90* is a Fortran code generator for programming using the Implicit Reference
-to Parameters (IRP) method.
+to Parameters (IRP) method.
* Download the latest version of IRPF90
here : ``_ and move
@@ -312,26 +312,26 @@ OCaml
``_
and move it in the :file:`${QP_ROOT}/external` directory
-* If you use OCaml only with the |qp|, you can install the OPAM directory
+* If you use OCaml only with the |qp|, you can install the OPAM directory
containing the compiler and all the installed libraries in the
:file:`${QP_ROOT}/external` directory as
.. code:: bash
-
+
export OPAMROOT=${QP_ROOT}/external/opam
* Run the installer
.. code:: bash
-
+
echo ${QP_ROOT}/bin
${QP_ROOT}/external/opam_installer.sh --no-backup --fresh
The :command:`opam` command can be installed in the :file:`${QP_ROOT}/bin`
directory. To do this, take the output of ``echo ${QP_ROOT}/bin`` and
use it as an answer to where :command:`opam` should be installed.
-
+
* Install the OCaml compiler
@@ -370,11 +370,11 @@ Docopt
*Docopt* is a Python package defining a command-line interface description language.
-If you have *pip* for Python2, you can do
+If you have *pip* for Python3, you can do
.. code:: bash
- pip2 install --user docopt
+ python3 -m pip install --user docopt
Otherwise,
diff --git a/REPLACE b/REPLACE
index ba027024..97df8b76 100755
--- a/REPLACE
+++ b/REPLACE
@@ -220,6 +220,11 @@ qp_name potential_sr_xc_beta_ao_lda --rename=potential_xc_beta_ao_sr_lda
qp_name potential_sr_xc_beta_ao_lda --rename=potential_xc_beta_ao_sr_lda
qp_name potential_sr_xc_beta_ao_pbe --rename=potential_xc_beta_ao_sr_pbe
qp_name potential_sr_xc_beta_ao_pbe --rename=potential_xc_beta_ao_sr_pbe
+qp_name disk_access_nuclear_repulsion --rename=io_nuclear_repulsion
+qp_name nucl_elec_ref_bitmask_energy -r ref_bitmask_n_e_energy
+qp_name ref_bitmask_e_n_energy -r ref_bitmask_n_e_energy
+qp_name read_ao_integrals_e_n -r read_ao_integrals_n_e
+qp_name write_ao_integrals_e_n -r write_ao_integrals_n_e
qp_name psi_energy_bielec -r psi_energy_two_e
qp_name read_ao_integrals_e_n -r read_ao_integrals_n_e
qp_name read_ao_integrals --rename="read_ao_two_e_integrals"
@@ -239,6 +244,15 @@ qp_name write_ao_integrals --rename=write_ao_two_e_integrals
qp_name write_mo_integrals_erf -r write_mo_two_e_integrals_erf
qp_name write_mo_integrals --rename="write_mo_two_e_integrals"
qp_name write_mo_integrals --rename=write_mo_two_e_integrals
+qp_name io_mo_integrals_e_n -r io_mo_integrals_n_e
+qp_name write_mo_integrals_e_n -r write_mo_integrals_n_e
+qp_name read_mo_integrals_e_n -r read_mo_integrals_n_e
+qp_name mo_integrals_e_n -r mo_integrals_n_e
+qp_name ezfio_get_mo_one_e_ints_mo_integrals_e_n -r ezfio_get_mo_one_e_ints_mo_integrals_n_e
+qp_name ezfio_set_mo_one_e_ints_mo_integrals_e_n -r ezfio_set_mo_one_e_ints_mo_integrals_n_e
+qp_name ezfio_has_mo_one_e_ints_mo_integrals_e_n -r ezfio_has_mo_one_e_ints_mo_integrals_n_e
+qp_name ezfio_has_mo_one_e_ints_io_mo_integrals_e_n -r ezfio_has_mo_one_e_ints_io_mo_integrals_n_e
+qp_name ezfio_get_mo_one_e_ints_io_mo_integrals_e_n -r ezfio_get_mo_one_e_ints_io_mo_integrals_n_e
qp_name ao_ortho_canonical_coef_inv_complex -r ao_ortho_cano_coef_inv_cplx
qp_name fock_operator_closed_shell_ref_bitmask -r fock_op_cshell_ref_bitmask
qp_name fock_operator_closed_shell_ref_bitmask_complex -r fock_op_cshell_ref_bitmask_cplx
diff --git a/bin/qp_basis b/bin/qp_basis
index 87a04ccc..8722205b 100755
--- a/bin/qp_basis
+++ b/bin/qp_basis
@@ -1,4 +1,4 @@
-#!/usr/bin/env python2
+#!/usr/bin/env python3
# -*- coding: utf-8 -*-
"""
@@ -12,7 +12,7 @@ Usage:
"""
-from __future__ import print_function
+
import sys
import os
import subprocess
diff --git a/bin/qp_convert_output_to_ezfio b/bin/qp_convert_output_to_ezfio
index 30faa686..e050e9b9 100755
--- a/bin/qp_convert_output_to_ezfio
+++ b/bin/qp_convert_output_to_ezfio
@@ -1,4 +1,4 @@
-#!/usr/bin/env python2
+#!/usr/bin/env python3
"""
convert output of GAMESS/GAU$$IAN to ezfio
@@ -22,7 +22,7 @@ try:
QP_ROOT = os.environ["QP_ROOT"]
QP_EZFIO = os.environ["QP_EZFIO"]
except KeyError:
- print "Error: QP_ROOT environment variable not found."
+ print("Error: QP_ROOT environment variable not found.")
sys.exit(1)
else:
sys.path = [QP_EZFIO + "/Python",
@@ -30,10 +30,11 @@ else:
QP_ROOT + "/install",
QP_ROOT + "/scripts"] + sys.path
+from resultsFile import *
try:
from resultsFile import *
except:
- print "Error: resultsFile Python library not installed"
+ print("Error: resultsFile Python library not installed")
sys.exit(1)
@@ -48,17 +49,17 @@ def write_ezfio(res, filename):
# |_ | _ _ _|_ ._ _ ._ _
# |_ | (/_ (_ |_ | (_) | | _>
#
- print "Electrons\t...\t",
+ print("Electrons\t...\t", end=' ')
ezfio.set_electrons_elec_alpha_num(res.num_alpha)
ezfio.set_electrons_elec_beta_num(res.num_beta)
- print "OK"
+ print("OK")
#
# |\ | _ | _ o
# | \| |_| (_ | (/_ |
#
- print "Nuclei\t\t...\t",
+ print("Nuclei\t\t...\t", end=' ')
# ~#~#~#~ #
# I n i t #
# ~#~#~#~ #
@@ -88,29 +89,29 @@ def write_ezfio(res, filename):
# W r i t e #
# ~#~#~#~#~ #
+ ezfio.set_nuclei_is_complex(False)
ezfio.set_nuclei_nucl_num(len(res.geometry))
ezfio.set_nuclei_nucl_charge(charge)
# Transformt H1 into H
import re
- p = re.compile(ur'(\d*)$')
+ p = re.compile(r'(\d*)$')
label = [p.sub("", x.name).capitalize() for x in res.geometry]
ezfio.set_nuclei_nucl_label(label)
ezfio.set_nuclei_nucl_coord(coord_x + coord_y + coord_z)
- print "OK"
+ print("OK")
# _
# /\ _ _ |_) _. _ o _
# /--\ (_) _> |_) (_| _> | _>
#
- print "AOS\t\t...\t",
+ print("AOS\t\t...\t", end=' ')
# ~#~#~#~ #
# I n i t #
# ~#~#~#~ #
- import string
at = []
num_prim = []
power_x = []
@@ -131,9 +132,9 @@ def write_ezfio(res, filename):
at.append(i + 1)
num_prim.append(len(b.prim))
s = b.sym
- power_x.append(string.count(s, "x"))
- power_y.append(string.count(s, "y"))
- power_z.append(string.count(s, "z"))
+ power_x.append(str.count(s, "x"))
+ power_y.append(str.count(s, "y"))
+ power_z.append(str.count(s, "z"))
coefficient.append(b.coef)
exponent.append([p.expo for p in b.prim])
@@ -175,14 +176,14 @@ def write_ezfio(res, filename):
ezfio.set_ao_basis_ao_expo(expo)
ezfio.set_ao_basis_ao_basis("Read by resultsFile")
- print "OK"
+ print("OK")
# _
# |\/| _ _ |_) _. _ o _
# | | (_) _> |_) (_| _> | _>
#
- print "MOS\t\t...\t",
+ print("MOS\t\t...\t", end=' ')
# ~#~#~#~ #
# I n i t #
# ~#~#~#~ #
@@ -205,9 +206,9 @@ def write_ezfio(res, filename):
virtual = []
active = [(allMOs[i].eigenvalue, i) for i in range(len(allMOs))]
- closed = map(lambda x: x[1], closed)
- active = map(lambda x: x[1], active)
- virtual = map(lambda x: x[1], virtual)
+ closed = [x[1] for x in closed]
+ active = [x[1] for x in active]
+ virtual = [x[1] for x in virtual]
MOindices = closed + active + virtual
MOs = []
@@ -223,7 +224,7 @@ def write_ezfio(res, filename):
MOmap[i] = MOindices.index(i)
energies = []
- for i in xrange(mo_num):
+ for i in range(mo_num):
energies.append(MOs[i].eigenvalue)
if res.occ_num is not None:
@@ -237,11 +238,11 @@ def write_ezfio(res, filename):
MoMatrix = []
sym0 = [i.sym for i in res.mo_sets[MO_type]]
sym = [i.sym for i in res.mo_sets[MO_type]]
- for i in xrange(len(sym)):
+ for i in range(len(sym)):
sym[MOmap[i]] = sym0[i]
MoMatrix = []
- for i in xrange(len(MOs)):
+ for i in range(len(MOs)):
m = MOs[i]
for coef in m.vector:
MoMatrix.append(coef)
@@ -256,10 +257,10 @@ def write_ezfio(res, filename):
ezfio.set_mo_basis_mo_num(mo_num)
ezfio.set_mo_basis_mo_occ(OccNum)
ezfio.set_mo_basis_mo_coef(MoMatrix)
- print "OK"
+ print("OK")
- print "Pseudos\t\t...\t",
+ print("Pseudos\t\t...\t", end=' ')
try:
lmax = 0
nucl_charge_remove = []
@@ -327,7 +328,7 @@ def write_ezfio(res, filename):
else:
ezfio.set_pseudo_do_pseudo(True)
- print "OK"
+ print("OK")
@@ -335,7 +336,7 @@ def write_ezfio(res, filename):
def get_full_path(file_path):
file_path = os.path.expanduser(file_path)
file_path = os.path.expandvars(file_path)
- file_path = os.path.abspath(file_path)
+# file_path = os.path.abspath(file_path)
return file_path
@@ -354,15 +355,15 @@ if __name__ == '__main__':
except:
raise
else:
- print FILE, 'recognized as', str(RES_FILE).split('.')[-1].split()[0]
+ print(FILE, 'recognized as', str(RES_FILE).split('.')[-1].split()[0])
write_ezfio(RES_FILE, EZFIO_FILE)
sys.stdout.flush()
if os.system("qp_run save_ortho_mos "+EZFIO_FILE) != 0:
- print """Warning: You need to run
+ print("""Warning: You need to run
qp run save_ortho_mos
to be sure your MOs will be orthogonal, which is not the case when
-the MOs are read from output files (not enough precision in output)."""
+the MOs are read from output files (not enough precision in output).""")
diff --git a/bin/qp_name b/bin/qp_name
index f0551652..d15e16d0 100755
--- a/bin/qp_name
+++ b/bin/qp_name
@@ -1,4 +1,4 @@
-#!/usr/bin/env python2
+#!/usr/bin/env python3
"""
Displays the names of all the files in which the provider/subroutine/function
@@ -30,7 +30,7 @@ try:
from docopt import docopt
from qp_path import QP_SRC, QP_ROOT
except ImportError:
- print "source .quantum_package.rc"
+ print("source .quantum_package.rc")
raise
@@ -38,7 +38,7 @@ def main(arguments):
"""Main function"""
# Check that name exist in */IRPF90_man
- print "Checking that name exists..."
+ print("Checking that name exists...")
all_modules = os.listdir(QP_SRC)
f = arguments[""]+".l"
@@ -52,21 +52,21 @@ def main(arguments):
if found: break
if not found:
- print "Error:"
- print "The variable/subroutine/function \""+arguments[""] \
- + "\" was not found in the sources."
- print "Did you compile the code at the root?"
- print "Continue? [y/N] ",
+ print("Error:")
+ print("The variable/subroutine/function \""+arguments[""] \
+ + "\" was not found in the sources.")
+ print("Did you compile the code at the root?")
+ print("Continue? [y/N] ", end=' ')
cont = sys.stdin.read(1).strip() in ["y", "Y"]
if not cont:
- print "Aborted"
+ print("Aborted")
sys.exit(1)
# Now search in all the files
if arguments["--rename"]:
- print "Replacing..."
+ print("Replacing...")
else:
- print "Searching..."
+ print("Searching...")
name = re.compile(r"\b"+arguments[""]+r"\b", re.IGNORECASE)
@@ -84,15 +84,15 @@ def main(arguments):
with open(filename, "r") as f:
f_in = f.read()
if name.search(f_in):
- print filename
+ print(filename)
if arguments["--rename"]:
f_new = name.sub(arguments["--rename"], f_in)
with open(filename, "w") as f:
f.write(f_new)
- print "Done"
+ print("Done")
with open(os.path.join(QP_ROOT, "REPLACE"), 'a') as f:
- print >>f, "qp_name "+" ".join(sys.argv[1:])
+ print("qp_name "+" ".join(sys.argv[1:]), file=f)
diff --git a/bin/qp_plugins b/bin/qp_plugins
index b32f907f..ef0f5a45 100755
--- a/bin/qp_plugins
+++ b/bin/qp_plugins
@@ -1,4 +1,4 @@
-#!/usr/bin/env python2
+#!/usr/bin/env python3
# -*- coding: utf-8 -*-
"""
Usage:
@@ -43,9 +43,9 @@ try:
from module_handler import get_l_module_descendant
from qp_path import QP_SRC, QP_PLUGINS, QP_DATA, QP_ROOT
except ImportError:
- print "Please check if you have sourced the ${QP_ROOT}/quantum_package.rc"
- print "(`source ${QP_ROOT}/quantum_package.rc`)"
- print sys.exit(1)
+ print("Please check if you have sourced the ${QP_ROOT}/quantum_package.rc")
+ print("(`source ${QP_ROOT}/quantum_package.rc`)")
+ print(sys.exit(1))
def save_new_module(path, l_child):
@@ -58,7 +58,7 @@ def save_new_module(path, l_child):
try:
os.makedirs(path)
except OSError:
- print "The module ({0}) already exists...".format(path)
+ print("The module ({0}) already exists...".format(path))
sys.exit(1)
with open(os.path.join(path, "NEED"), "w") as f:
@@ -105,7 +105,7 @@ def main(arguments):
if arguments["list"]:
if arguments["--repositories"]:
for repo in get_repositories():
- print repo
+ print(repo)
else:
# Search in QP_PLUGINS all directories with a NEED file
@@ -121,7 +121,7 @@ def main(arguments):
for (x, y) in l_tmp:
d_tmp[x] = y
repo_of_plugin[y] = x.replace(QP_PLUGINS+'/','')
- l_repository = d_tmp.keys()
+ l_repository = list(d_tmp.keys())
if l_repository == []:
l_result = []
else:
@@ -142,7 +142,7 @@ def main(arguments):
l_result = [f for f in l_plugins if f not in l_installed]
for module in sorted(l_result):
- print "%-30s %-30s"%(module, repo_of_plugin[module])
+ print("%-30s %-30s"%(module, repo_of_plugin[module]))
if arguments["create"]:
@@ -159,29 +159,29 @@ def main(arguments):
path = os.path.join(QP_PLUGINS, repository, name)
- print "Created plugin:"
- print path, '\n'
+ print("Created plugin:")
+ print(path, '\n')
for children in l_children:
if children not in m_instance.dict_descendant:
- print "Error: {0} is not a valid module.".format(children)
+ print("Error: {0} is not a valid module.".format(children))
sys.exit(1)
- print "Needed modules:"
- print l_children, '\n'
+ print("Needed modules:")
+ print(l_children, '\n')
- print "This corresponds to using the following modules:"
- print l_children + m_instance.l_descendant_unique(l_children), '\n'
+ print("This corresponds to using the following modules:")
+ print(l_children + m_instance.l_descendant_unique(l_children), '\n')
- print "Which is reduced to:"
+ print("Which is reduced to:")
l_child_reduce = m_instance.l_reduce_tree(l_children)
- print l_child_reduce, '\n'
+ print(l_child_reduce, '\n')
- print "Installation",
+ print("Installation", end=' ')
save_new_module(path, l_child_reduce)
- print " [ OK ]"
- print ""
+ print(" [ OK ]")
+ print("")
arguments["create"] = False
arguments["install"] = True
main(arguments)
@@ -228,7 +228,7 @@ def main(arguments):
for (x, y) in [os.path.split(f) for f in l_tmp]:
d_repo_of_plugin[y] = x
d_repo[x] = None
- l_repository = d_repo.keys()
+ l_repository = list(d_repo.keys())
d_plugin = get_dict_child(l_repository)
@@ -236,7 +236,7 @@ def main(arguments):
d_child.update(d_plugin)
normalize_case = {}
- for name in d_local.keys() + d_plugin.keys():
+ for name in list(d_local.keys()) + list(d_plugin.keys()):
normalize_case[name.lower()] = name
l_name = [normalize_case[name.lower()] for name in arguments[""]]
@@ -244,7 +244,7 @@ def main(arguments):
for name in l_name:
if name in d_local:
- print "{0} Is already installed".format(name)
+ print("{0} Is already installed".format(name))
l_module_descendant = get_l_module_descendant(d_child, l_name)
@@ -252,10 +252,10 @@ def main(arguments):
if l_module_to_cp:
- print "Required dependencies:"
- print l_module_to_cp
+ print("Required dependencies:")
+ print(l_module_to_cp)
- print "Installation...",
+ print("Installation...", end=' ')
for module_to_cp in l_module_to_cp:
src = os.path.join(d_repo_of_plugin[module_to_cp], module_to_cp)
@@ -269,10 +269,10 @@ def main(arguments):
subprocess.check_call([install])
os.chdir(wd)
except OSError:
- print "The src directory is broken. Please remove %s" % des
+ print("The src directory is broken. Please remove %s" % des)
raise
subprocess.check_call(["qp_create_ninja", "update"])
- print "[ OK ]"
+ print("[ OK ]")
elif arguments["uninstall"]:
@@ -285,17 +285,17 @@ def main(arguments):
l_failed = [name for name in l_name if name not in d_local]
if l_failed:
- print "Plugins not installed:"
+ print("Plugins not installed:")
for name in sorted(l_failed):
- print "%s" % name
+ print("%s" % name)
sys.exit(1)
l_name_to_remove = l_name + \
[module for module in m_instance.l_module \
for name in l_name if name in d_descendant[module]]
- print "Removing plugins:"
- print l_name_to_remove
+ print("Removing plugins:")
+ print(l_name_to_remove)
for module in set(l_name_to_remove):
@@ -310,7 +310,7 @@ def main(arguments):
try:
os.unlink(os.path.join(QP_SRC, module))
except OSError:
- print "%s is a core module which can't be removed" % module
+ print("%s is a core module which can't be removed" % module)
elif arguments["update"]:
@@ -321,7 +321,7 @@ def main(arguments):
l_repositories = get_repositories()
for repo in l_repositories:
- print "Updating ", repo
+ print("Updating ", repo)
os.chdir(os.path.join(QP_PLUGINS,repo))
git_cmd=["git", "pull"]
subprocess.check_call(git_cmd)
diff --git a/bin/qp_reset b/bin/qp_reset
index b8c07adf..74dd1f78 100755
--- a/bin/qp_reset
+++ b/bin/qp_reset
@@ -95,6 +95,8 @@ qp set_file $ezfio
if [[ $dets -eq 1 ]] ; then
rm --force -- ${ezfio}/determinants/n_det
rm --force -- ${ezfio}/determinants/psi_{det,coef}.gz
+ rm --force -- ${ezfio}/determinants/n_det_qp_edit
+ rm --force -- ${ezfio}/determinants/psi_{det,coef}_qp_edit.gz
fi
if [[ $mos -eq 1 ]] ; then
@@ -110,7 +112,7 @@ qp_edit --check ${ezfio}
if [[ $mos -eq 1 ]] ; then
qp set mo_two_e_ints io_mo_two_e_integrals None
- qp set mo_one_e_ints io_mo_integrals_e_n None
+ qp set mo_one_e_ints io_mo_integrals_n_e None
qp set mo_one_e_ints io_mo_integrals_kinetic None
qp set mo_one_e_ints io_mo_integrals_pseudo None
qp set mo_one_e_ints io_mo_one_e_integrals None
diff --git a/bin/qp_set_frozen_core b/bin/qp_set_frozen_core
index 25b450dd..b00797e2 100755
--- a/bin/qp_set_frozen_core
+++ b/bin/qp_set_frozen_core
@@ -1,4 +1,4 @@
-#!/usr/bin/env python2
+#!/usr/bin/env python3
"""
@@ -49,7 +49,7 @@ import os.path
try:
import qp_path
except ImportError:
- print "source .quantum_package.rc"
+ print("source .quantum_package.rc")
raise
from docopt import docopt
@@ -102,7 +102,7 @@ def main(arguments):
mo_num = ezfio.mo_basis_mo_num
if arguments["--query"]:
- print n_frozen
+ print(n_frozen)
sys.exit(0)
if n_frozen == 0:
diff --git a/bin/qp_set_frozen_large_core b/bin/qp_set_frozen_large_core
index cce5ca70..6950b90c 100755
--- a/bin/qp_set_frozen_large_core
+++ b/bin/qp_set_frozen_large_core
@@ -1,4 +1,4 @@
-#!/usr/bin/env python2
+#!/usr/bin/env python3
"""
@@ -23,7 +23,7 @@ import os.path
try:
import qp_path
except ImportError:
- print "source .quantum_package.rc"
+ print("source .quantum_package.rc")
raise
from docopt import docopt
@@ -62,7 +62,7 @@ def main(arguments):
mo_num = ezfio.mo_basis_mo_num
if arguments["--query"]:
- print n_frozen
+ print(n_frozen)
sys.exit(0)
if n_frozen == 0:
diff --git a/bin/qp_test b/bin/qp_test
index e1730cc8..67b3ea02 100755
--- a/bin/qp_test
+++ b/bin/qp_test
@@ -1,4 +1,4 @@
-#!/usr/bin/env python2
+#!/usr/bin/env python3
# -*- coding: utf-8 -*-
"""
@@ -21,8 +21,8 @@ try:
from docopt import docopt
from qp_path import QP_SRC, QP_TESTS
except ImportError:
- print "Please check if you have sourced the ${QP_ROOT}/quantum_package.rc"
- print "(`source ${QP_ROOT}/quantum_package.rc`)"
+ print("Please check if you have sourced the ${QP_ROOT}/quantum_package.rc")
+ print("(`source ${QP_ROOT}/quantum_package.rc`)")
sys.exit(1)
@@ -54,11 +54,11 @@ def main(arguments):
os.chdir(QP_TESTS)
for bats_file in l_bats:
- print ""
- print "-~-~-~-~-~-~"
- print ""
- print "Running tests for %s"%(bats_file)
- print ""
+ print("")
+ print("-~-~-~-~-~-~")
+ print("")
+ print("Running tests for %s"%(bats_file))
+ print("")
if arguments["-v"]:
p = None
if arguments["TEST"]:
@@ -66,7 +66,7 @@ def main(arguments):
else:
test = ""
try:
- os.system(test+" python2 bats_to_sh.py "+bats_file+
+ os.system(test+" python3 bats_to_sh.py "+bats_file+
"| bash")
except:
if p:
diff --git a/config/gfortran_debug.cfg b/config/gfortran_debug.cfg
index 0acb5fa5..342acae9 100644
--- a/config/gfortran_debug.cfg
+++ b/config/gfortran_debug.cfg
@@ -51,7 +51,7 @@ FCFLAGS : -Ofast
# -g : Extra debugging information
#
[DEBUG]
-FCFLAGS : -g -msse4.2 -fcheck=all -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant -Wuninitialized
+FCFLAGS : -g -msse4.2 -fcheck=all -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant -Wuninitialized -fbacktrace -ffpe-trap=zero,overflow,underflow -finit-real=nan
# OpenMP flags
#################
diff --git a/config/ifort_avx.cfg b/config/ifort_avx.cfg
index 56f1651d..f410e3a6 100644
--- a/config/ifort_avx.cfg
+++ b/config/ifort_avx.cfg
@@ -9,14 +9,14 @@
FC : ifort -fpic
LAPACK_LIB : -mkl=parallel
IRPF90 : irpf90
-IRPF90_FLAGS : --ninja --align=32
+IRPF90_FLAGS : --ninja --align=32
# Global options
################
#
# 1 : Activate
# 0 : Deactivate
-#
+#
[OPTION]
MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
CACHE : 0 ; Enable cache_compile.py
@@ -39,7 +39,7 @@ FCFLAGS : -mavx -O2 -ip -ftz -g
#
[PROFILE]
FC : -p -g
-FCFLAGS : -xSSE4.2 -O2 -ip -ftz
+FCFLAGS : -xSSE4.2 -O2 -ip -ftz
# Debugging flags
#################
diff --git a/config/ifort_avx_mpi.cfg b/config/ifort_avx_mpi.cfg
index 550dbf91..9a839e66 100644
--- a/config/ifort_avx_mpi.cfg
+++ b/config/ifort_avx_mpi.cfg
@@ -9,14 +9,14 @@
FC : mpiifort -fpic
LAPACK_LIB : -mkl=parallel
IRPF90 : irpf90
-IRPF90_FLAGS : --ninja --align=32 -DMPI
+IRPF90_FLAGS : --ninja --align=32 -DMPI
# Global options
################
#
# 1 : Activate
# 0 : Deactivate
-#
+#
[OPTION]
MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
CACHE : 0 ; Enable cache_compile.py
@@ -31,14 +31,14 @@ OPENMP : 1 ; Append OpenMP flags
# -ftz : Flushes denormal results to zero
#
[OPT]
-FCFLAGS : -march=corei7-avx -O2 -ip -ftz -g -traceback
+FCFLAGS : -mavx -axAVX -O2 -ip -ftz -g -traceback
# Profiling flags
#################
#
[PROFILE]
FC : -p -g
-FCFLAGS : -march=corei7 -O2 -ip -ftz
+FCFLAGS : -march=corei7 -O2 -ip -ftz
# Debugging flags
diff --git a/config/ifort_debug.cfg b/config/ifort_debug.cfg
index 32e4d895..f0f90f34 100644
--- a/config/ifort_debug.cfg
+++ b/config/ifort_debug.cfg
@@ -32,7 +32,7 @@ OPENMP : 1 ; Append OpenMP flags
#
[OPT]
FC : -traceback
-FCFLAGS : -xSSE4.2 -O2 -ip -ftz -g
+FCFLAGS : -msse4.2 -O2 -ip -ftz -g
# Profiling flags
@@ -40,7 +40,7 @@ FCFLAGS : -xSSE4.2 -O2 -ip -ftz -g
#
[PROFILE]
FC : -p -g
-FCFLAGS : -xSSE4.2 -O2 -ip -ftz
+FCFLAGS : -msse4.2 -O2 -ip -ftz
# Debugging flags
@@ -50,11 +50,11 @@ FCFLAGS : -xSSE4.2 -O2 -ip -ftz
# -fpe0 : All floating point exaceptions
# -C : Checks uninitialized variables, array subscripts, etc...
# -g : Extra debugging information
-# -xSSE2 : Valgrind needs a very simple x86 executable
+# -msse4.2 : Valgrind needs a very simple x86 executable
#
[DEBUG]
FC : -g -traceback
-FCFLAGS : -xSSE4.2 -C -fpe0 -implicitnone
+FCFLAGS : -msse4.2 -C -fpe0 -implicitnone
# OpenMP flags
diff --git a/config/ifort_epyc.cfg b/config/ifort_epyc.cfg
deleted file mode 100644
index 1b2427de..00000000
--- a/config/ifort_epyc.cfg
+++ /dev/null
@@ -1,63 +0,0 @@
-# Common flags
-##############
-#
-# -mkl=[parallel|sequential] : Use the MKL library
-# --ninja : Allow the utilisation of ninja. It is mandatory !
-# --align=32 : Align all provided arrays on a 32-byte boundary
-#
-[COMMON]
-FC : ifort -fpic
-LAPACK_LIB : -mkl=parallel
-IRPF90 : irpf90
-IRPF90_FLAGS : --ninja --align=32
-
-# Global options
-################
-#
-# 1 : Activate
-# 0 : Deactivate
-#
-[OPTION]
-MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
-CACHE : 0 ; Enable cache_compile.py
-OPENMP : 1 ; Append OpenMP flags
-
-# Optimization flags
-####################
-#
-# -xHost : Compile a binary optimized for the current architecture
-# -O2 : O3 not better than O2.
-# -ip : Inter-procedural optimizations
-# -ftz : Flushes denormal results to zero
-#
-[OPT]
-FC : -traceback
-FCFLAGS : -march=core-avx2 -O2 -ip -ftz -g
-
-# Profiling flags
-#################
-#
-[PROFILE]
-FC : -p -g
-FCFLAGS : -march=core-avx2 -O2 -ip -ftz
-
-# Debugging flags
-#################
-#
-# -traceback : Activate backtrace on runtime
-# -fpe0 : All floating point exaceptions
-# -C : Checks uninitialized variables, array subscripts, etc...
-# -g : Extra debugging information
-# -xSSE2 : Valgrind needs a very simple x86 executable
-#
-[DEBUG]
-FC : -g -traceback
-FCFLAGS : -xSSE2 -C -fpe0 -implicitnone
-
-# OpenMP flags
-#################
-#
-[OPENMP]
-FC : -qopenmp
-IRPF90_FLAGS : --openmp
-
diff --git a/config/ifort_mpi.cfg b/config/ifort_mpi.cfg
index 5c3b1782..57087847 100644
--- a/config/ifort_mpi.cfg
+++ b/config/ifort_mpi.cfg
@@ -9,14 +9,14 @@
FC : mpiifort -fpic
LAPACK_LIB : -mkl=parallel
IRPF90 : irpf90
-IRPF90_FLAGS : --ninja --align=32 -DMPI
+IRPF90_FLAGS : --ninja --align=32 -DMPI
# Global options
################
#
# 1 : Activate
# 0 : Deactivate
-#
+#
[OPTION]
MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
CACHE : 0 ; Enable cache_compile.py
@@ -31,14 +31,14 @@ OPENMP : 1 ; Append OpenMP flags
# -ftz : Flushes denormal results to zero
#
[OPT]
-FCFLAGS : -xSSE4.2 -O2 -ip -ftz -g -traceback
+FCFLAGS : -msse4.2 -O2 -ip -ftz -g -traceback
# Profiling flags
#################
#
[PROFILE]
FC : -p -g
-FCFLAGS : -xSSE4.2 -O2 -ip -ftz
+FCFLAGS : -msse4.2 -O2 -ip -ftz
# Debugging flags
diff --git a/config/travis.cfg b/config/travis.cfg
index 93e63f7b..2be5d9a0 100644
--- a/config/travis.cfg
+++ b/config/travis.cfg
@@ -53,7 +53,7 @@ FCFLAGS : -Ofast -fimplicit-none
# -g : Extra debugging information
#
[DEBUG]
-FCFLAGS : -Ofast -fcheck=all -g -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant
+FCFLAGS : -Ofast -fcheck=all -g -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant
# OpenMP flags
diff --git a/configure b/configure
index 9e84c327..5797065e 100755
--- a/configure
+++ b/configure
@@ -17,18 +17,18 @@ export CC=gcc
# /!\ When updating version, update also etc files
-EZFIO_TGZ="EZFIO.1.6.2.tar.gz"
+EZFIO_TGZ="EZFIO.2.0.2.tar.gz"
BATS_URL="https://github.com/bats-core/bats-core/archive/v1.1.0.tar.gz"
BUBBLE_URL="https://github.com/projectatomic/bubblewrap/releases/download/v0.3.3/bubblewrap-0.3.3.tar.xz"
DOCOPT_URL="https://github.com/docopt/docopt/archive/0.6.2.tar.gz"
BSE_URL="https://github.com/MolSSI-BSE/basis_set_exchange/archive/v0.8.11.tar.gz"
F77ZMQ_URL="https://github.com/scemama/f77_zmq/archive/v4.2.5.tar.gz"
GMP_URL="ftp://ftp.gnu.org/gnu/gmp/gmp-6.1.2.tar.bz2"
-IRPF90_URL="https://gitlab.com/scemama/irpf90/-/archive/v1.7.6/irpf90-v1.7.6.tar.gz"
+IRPF90_URL="https://gitlab.com/scemama/irpf90/-/archive/v2.0.0/irpf90-v2.0.0.tar.gz"
LIBCAP_URL="https://git.kernel.org/pub/scm/linux/kernel/git/morgan/libcap.git/snapshot/libcap-2.25.tar.gz"
NINJA_URL="https://github.com/ninja-build/ninja/releases/download/v1.8.2/ninja-linux.zip"
OCAML_URL="https://raw.githubusercontent.com/ocaml/opam/master/shell/install.sh"
-RESULTS_URL="https://gitlab.com/scemama/resultsFile/-/archive/v1.0/resultsFile-v1.0.tar.gz"
+RESULTS_URL="https://gitlab.com/scemama/resultsFile/-/archive/v2.0/resultsFile-v2.0.tar.gz"
ZEROMQ_URL="https://github.com/zeromq/libzmq/releases/download/v4.2.5/zeromq-4.2.5.tar.gz"
ZLIB_URL="https://www.zlib.net/zlib-1.2.11.tar.gz"
@@ -154,7 +154,7 @@ function find_exe() {
}
function find_python_lib() {
- python2 -c "import $1" &> /dev/null && echo "$1" || not_found
+ python3 -c "import $1" &> /dev/null && echo "$1" || not_found
}
function find_lib() {
@@ -278,6 +278,8 @@ EOF
download ${ZEROMQ_URL} "${QP_ROOT}"/external/zeromq.tar.gz
execute << EOF
+ export CC=gcc
+ export CXX=g++
cd "\${QP_ROOT}"/external
tar --gunzip --extract --file zeromq.tar.gz
rm zeromq.tar.gz
@@ -326,8 +328,8 @@ EOF
rm ${QP_ROOT}/external/opam_installer.sh
# source ${OPAMROOT}/opam-init/init.sh > /dev/null 2> /dev/null || true
#
-# opam switch create ocaml-base-compiler.4.07.1
- opam init --verbose --yes --compiler=4.07.1 --disable-sandboxing
+# opam switch create ocaml-base-compiler.4.10.0
+ opam init --verbose --yes --compiler=4.10.0 --disable-sandboxing
eval $(opam env)
opam install -y ${OCAML_PACKAGES} || exit 1
@@ -346,15 +348,16 @@ EOF
EOF
rm ${QP_ROOT}/external/opam_installer.sh
# source ${OPAMROOT}/opam-init/init.sh > /dev/null 2> /dev/null || true
-# opam switch create ocaml-base-compiler.4.07.1 || exit 1
+# opam switch create ocaml-base-compiler.4.10.0 || exit 1
- opam init --verbose --yes --compiler=4.07.1 --disable-sandboxing
+ opam init --verbose --yes --compiler=4.10.0 --disable-sandboxing
eval $(opam env)
execute << EOF
opam install -y \${OCAML_PACKAGES} || exit 1
EOF
fi
+
elif [[ ${PACKAGE} = bse ]] ; then
download ${BSE_URL} "${QP_ROOT}"/external/bse.tar.gz
diff --git a/data/basis/2zapa-nr b/data/basis/2zapa-nr
new file mode 100644
index 00000000..e1f0a903
--- /dev/null
+++ b/data/basis/2zapa-nr
@@ -0,0 +1,694 @@
+!----------------------------------------------------------------------
+! Basis Set Exchange
+! Version v0.8.12
+! https://www.basissetexchange.org
+!----------------------------------------------------------------------
+! Basis set: 2ZaPa-NR
+! Description: Double Zeta augmented + polarization (nonrelativistic)
+! Role: orbital
+! Version: 1 (Data from Supplemental Information of publications)
+!----------------------------------------------------------------------
+
+
+$DATA
+
+HYDROGEN
+S 4
+1 0.1298677400E+02 0.1972161440E-01
+2 0.1960089000E+01 0.1380691300E+00
+3 0.4442700000E+00 0.4784779630E+00
+4 0.1218710000E+00 0.5008373120E+00
+S 1
+1 0.1406792384E+00 0.1000000000E+01
+S 1
+1 0.3124407641E-01 0.1000000000E+01
+P 1
+1 0.8111606153E+00 0.1000000000E+01
+
+HELIUM
+S 5
+1 0.9801372830E+02 0.7586225690E-02
+2 0.1475700946E+02 0.5487230740E-01
+3 0.3317613389E+01 0.2207809160E+00
+4 0.8739514321E+00 0.4874323260E+00
+5 0.2445736623E+00 0.3974345400E+00
+S 1
+1 0.6844347900E-00 0.1000000000E+01
+S 1
+1 0.2280097319E+00 0.1000000000E+01
+P 1
+1 0.1365291063E+01 0.1000000000E+01
+
+LITHIUM
+S 6
+1 0.3657435440E+03 0.4356163519E-02
+2 0.5487759300E+02 0.3163758177E-01
+3 0.1269418300E+02 0.1422789030E+00
+4 0.3442664000E+01 0.3880104214E+00
+5 0.1059143000E+01 0.4901731100E+00
+6 0.3155200000E+00 0.1090884707E+00
+S 3
+1 0.1059143000E+01 -0.7386141829E-01
+2 0.3155200000E+00 -0.1038627878E-01
+3 0.4751800000E-01 0.1021752008E+01
+S 1
+1 0.6386889034E-01 0.1000000000E+01
+S 1
+1 0.9018346536E-02 0.1000000000E+01
+P 3
+1 0.5658230000E+00 0.7325499503E-01
+2 0.1049000000E+00 0.4260174382E+00
+3 0.2896300000E-01 0.6554857463E+00
+P 1
+1 0.2620032560E-01 0.1000000000E+01
+P 1
+1 0.7996715000E-02 0.1000000000E+01
+D 1
+1 0.1218831751E+00 0.1000000000E+01
+
+BERYLLIUM
+S 6
+1 0.8693164010E+03 0.3061668346E-02
+2 0.1315873490E+03 0.2340412821E-01
+3 0.2943462500E+02 0.1103608882E+00
+4 0.8283441000E+01 0.3218803090E+00
+5 0.2566731000E+01 0.5205478277E+00
+6 0.7965380000E+00 0.1812061077E+00
+S 5
+1 0.8283441000E+01 -0.5818503344E-02
+2 0.2566731000E+01 -0.4921179071E-01
+3 0.7965380000E+00 -0.9952253544E-01
+4 0.2365810000E+00 0.4212412345E+00
+5 0.6826000000E-01 0.7068984290E+00
+S 1
+1 0.6529029979E-01 0.1000000000E+01
+S 1
+1 0.1969485100E-01 0.1000000000E+01
+P 3
+1 0.1491343000E+01 0.8918443113E-01
+2 0.2906200000E+00 0.4509555912E+00
+3 0.7534600000E-01 0.6335315822E+00
+P 1
+1 0.5955887917E-01 0.1000000000E+01
+P 1
+1 0.1953416700E-01 0.1000000000E+01
+D 1
+1 0.2518234584E+00 0.1000000000E+01
+
+BORON
+S 6
+1 0.1420825823E+04 0.2928350492E-02
+2 0.2152418370E+03 0.2246379694E-01
+3 0.4815927900E+02 0.1064562907E+00
+4 0.1359598300E+02 0.3174204005E+00
+5 0.4252199000E+01 0.5147864157E+00
+6 0.1339979000E+01 0.1952230230E+00
+S 6
+1 0.4815927900E+02 -0.9298943696E-03
+2 0.1359598300E+02 -0.7772015323E-02
+3 0.4252199000E+01 -0.6043304619E-01
+4 0.1339979000E+01 -0.8688486619E-01
+5 0.4040320000E+00 0.4626297967E+00
+6 0.1164910000E+00 0.6668730181E+00
+S 1
+1 0.1107307037E+00 0.1000000000E+01
+S 1
+1 0.3215357325E-01 0.1000000000E+01
+P 4
+1 0.6000701000E+01 0.3547815024E-01
+2 0.1240613000E+01 0.1979358801E+00
+3 0.3368240000E+00 0.5039660479E+00
+4 0.9562700000E-01 0.4806845912E+00
+P 1
+1 0.9405139564E-01 0.1000000000E+01
+P 1
+1 0.2360462671E-01 0.1000000000E+01
+D 1
+1 0.3915530981E+00 0.1000000000E+01
+
+CARBON
+S 7
+1 0.4431768960E+04 0.1126061671E-02
+2 0.6791821200E+03 0.8732020769E-02
+3 0.1497658010E+03 0.4538037327E-01
+4 0.4256773700E+02 0.1557978782E+00
+5 0.1397208900E+02 0.3729581302E+00
+6 0.4807170000E+01 0.4625091714E+00
+7 0.1615022000E+01 0.1098400479E+00
+S 6
+1 0.4256773700E+02 -0.2310897249E-02
+2 0.1397208900E+02 -0.1453731954E-01
+3 0.4807170000E+01 -0.8415643744E-01
+4 0.1615022000E+01 -0.2037762862E-01
+5 0.5131410000E+00 0.5458602858E+00
+6 0.1572840000E+00 0.5560976638E+00
+S 1
+1 0.1566899288E+00 0.1000000000E+01
+S 1
+1 0.4710599150E-01 0.1000000000E+01
+P 4
+1 0.9442539000E+01 0.3809696951E-01
+2 0.2001672000E+01 0.2095159860E+00
+3 0.5455030000E+00 0.5086254921E+00
+4 0.1516190000E+00 0.4688007911E+00
+P 1
+1 0.1579354367E+00 0.1000000000E+01
+P 1
+1 0.4087366449E-01 0.1000000000E+01
+D 1
+1 0.6074318765E+00 0.1000000000E+01
+
+NITROGEN
+S 7
+1 0.6086361610E+04 0.1121346695E-02
+2 0.9340025700E+03 0.8677456551E-02
+3 0.2062607910E+03 0.4508496665E-01
+4 0.5868250100E+02 0.1553521687E+00
+5 0.1929300800E+02 0.3736875266E+00
+6 0.6661753000E+01 0.4612500986E+00
+7 0.2250012000E+01 0.1103828059E+00
+S 6
+1 0.5868250100E+02 -0.2419469256E-02
+2 0.1929300800E+02 -0.1577551006E-01
+3 0.6661753000E+01 -0.8682335163E-01
+4 0.2250012000E+01 -0.8902830622E-02
+5 0.7174680000E+00 0.5548068925E+00
+6 0.2184990000E+00 0.5420505988E+00
+S 1
+1 0.2134390181E+00 0.1000000000E+01
+S 1
+1 0.6069553046E-01 0.1000000000E+01
+P 5
+1 0.2666742400E+02 0.1463545201E-01
+2 0.5956987000E+01 0.9158483996E-01
+3 0.1744905000E+01 0.2981215002E+00
+4 0.5564590000E+00 0.4977481443E+00
+5 0.1731140000E+00 0.3383848532E+00
+P 1
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+$END
+
+
+
diff --git a/data/basis/2zapa-nr-cv b/data/basis/2zapa-nr-cv
new file mode 100644
index 00000000..aef8c885
--- /dev/null
+++ b/data/basis/2zapa-nr-cv
@@ -0,0 +1,955 @@
+!----------------------------------------------------------------------
+! Basis Set Exchange
+! Version v0.8.12
+! https://www.basissetexchange.org
+!----------------------------------------------------------------------
+! Basis set: 2ZaPa-NR-CV
+! Description: Double zeta augmented +polarization (nonrelativistic +
+! core-valence)
+! Role: orbital
+! Version: 1 (Data from Supplemental Information of publications
+! (modified))
+!----------------------------------------------------------------------
+
+
+$DATA
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+$END
\ No newline at end of file
diff --git a/data/basis/3zapa-nr b/data/basis/3zapa-nr
new file mode 100644
index 00000000..04a49dda
--- /dev/null
+++ b/data/basis/3zapa-nr
@@ -0,0 +1,967 @@
+!----------------------------------------------------------------------
+! Basis Set Exchange
+! Version v0.8.12
+! https://www.basissetexchange.org
+!----------------------------------------------------------------------
+! Basis set: 3ZaPa-NR
+! Description: Triple Zeta augmented + polarization (nonrelativistic)
+! Role: orbital
+! Version: 1 (Data from Supplemental Information of publications)
+!----------------------------------------------------------------------
+
+
+$DATA
+
+HYDROGEN
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+$END
\ No newline at end of file
diff --git a/data/basis/3zapa-nr-cv b/data/basis/3zapa-nr-cv
new file mode 100644
index 00000000..853829dc
--- /dev/null
+++ b/data/basis/3zapa-nr-cv
@@ -0,0 +1,1453 @@
+!----------------------------------------------------------------------
+! Basis Set Exchange
+! Version v0.8.12
+! https://www.basissetexchange.org
+!----------------------------------------------------------------------
+! Basis set: 3ZaPa-NR-CV
+! Description: Triple zeta augmented + polarization (nonrelativistic +
+! core-valence)
+! Role: orbital
+! Version: 1 (Data from Supplemental Information of publications
+! (modified))
+!----------------------------------------------------------------------
+
+
+$DATA
+
+HYDROGEN
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+$END
\ No newline at end of file
diff --git a/data/basis/4zapa-nr b/data/basis/4zapa-nr
new file mode 100644
index 00000000..469cfa2f
--- /dev/null
+++ b/data/basis/4zapa-nr
@@ -0,0 +1,1283 @@
+!----------------------------------------------------------------------
+! Basis Set Exchange
+! Version v0.8.12
+! https://www.basissetexchange.org
+!----------------------------------------------------------------------
+! Basis set: 4ZaPa-NR
+! Description: Quadruple Zeta augmented + polarization
+! (nonrelativistic)
+! Role: orbital
+! Version: 1 (Data from Supplemental Information of publications)
+!----------------------------------------------------------------------
+
+
+$DATA
+
+HYDROGEN
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+$END
\ No newline at end of file
diff --git a/data/basis/4zapa-nr-cv b/data/basis/4zapa-nr-cv
new file mode 100644
index 00000000..3b7269aa
--- /dev/null
+++ b/data/basis/4zapa-nr-cv
@@ -0,0 +1,2042 @@
+!----------------------------------------------------------------------
+! Basis Set Exchange
+! Version v0.8.12
+! https://www.basissetexchange.org
+!----------------------------------------------------------------------
+! Basis set: 4ZaPa-NR-CV
+! Description: Quadruple zeta augmented + polarization (nonrelativistic
+! + core-valence)
+! Role: orbital
+! Version: 1 (Data from Supplemental Information of publications
+! (modified))
+!----------------------------------------------------------------------
+
+
+$DATA
+
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+$END
\ No newline at end of file
diff --git a/data/basis/5zapa-nr b/data/basis/5zapa-nr
new file mode 100644
index 00000000..6d08e02c
--- /dev/null
+++ b/data/basis/5zapa-nr
@@ -0,0 +1,1625 @@
+!----------------------------------------------------------------------
+! Basis Set Exchange
+! Version v0.8.12
+! https://www.basissetexchange.org
+!----------------------------------------------------------------------
+! Basis set: 5ZaPa-NR
+! Description: Quintuple Zeta augmented + polarization
+! (nonrelativistic)
+! Role: orbital
+! Version: 1 (Data from Supplemental Information of publications)
+!----------------------------------------------------------------------
+
+
+$DATA
+
+HYDROGEN
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+$END
\ No newline at end of file
diff --git a/data/basis/5zapa-nr-cv b/data/basis/5zapa-nr-cv
new file mode 100644
index 00000000..43e5d691
--- /dev/null
+++ b/data/basis/5zapa-nr-cv
@@ -0,0 +1,2636 @@
+!----------------------------------------------------------------------
+! Basis Set Exchange
+! Version v0.8.12
+! https://www.basissetexchange.org
+!----------------------------------------------------------------------
+! Basis set: 5ZaPa-NR-CV
+! Description: Quintuple zeta augmented + polarization (nonrelativistic
+! + core-valence)
+! Role: orbital
+! Version: 1 (Data from Supplemental Information of publications
+! (modified))
+!----------------------------------------------------------------------
+
+
+$DATA
+
+HYDROGEN
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+$END
\ No newline at end of file
diff --git a/data/basis/6zapa-nr b/data/basis/6zapa-nr
new file mode 100644
index 00000000..8f863d8b
--- /dev/null
+++ b/data/basis/6zapa-nr
@@ -0,0 +1,2000 @@
+!----------------------------------------------------------------------
+! Basis Set Exchange
+! Version v0.8.12
+! https://www.basissetexchange.org
+!----------------------------------------------------------------------
+! Basis set: 6ZaPa-NR
+! Description: Sextuple Zeta augmented + polarization (nonrelativistic)
+! Role: orbital
+! Version: 1 (Data from Supplemental Information of publications)
+!----------------------------------------------------------------------
+
+
+$DATA
+
+HYDROGEN
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+$END
\ No newline at end of file
diff --git a/data/basis/7zapa-nr b/data/basis/7zapa-nr
new file mode 100644
index 00000000..64486d70
--- /dev/null
+++ b/data/basis/7zapa-nr
@@ -0,0 +1,2479 @@
+!----------------------------------------------------------------------
+! Basis Set Exchange
+! Version v0.8.12
+! https://www.basissetexchange.org
+!----------------------------------------------------------------------
+! Basis set: 7ZaPa-NR
+! Description: 7Zeta augmented + polarization (nonrelativistic)
+! Role: orbital
+! Version: 1 (Data from Supplemental Information of publications)
+!----------------------------------------------------------------------
+
+
+$DATA
+
+HYDROGEN
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+$END
\ No newline at end of file
diff --git a/data/basis/aug-cc-pv5z_ecp_ncsu b/data/basis/aug-cc-pcv5z_ecp_ccecp
similarity index 78%
rename from data/basis/aug-cc-pv5z_ecp_ncsu
rename to data/basis/aug-cc-pcv5z_ecp_ccecp
index 1fd4b7d9..9f26101e 100644
--- a/data/basis/aug-cc-pv5z_ecp_ncsu
+++ b/data/basis/aug-cc-pcv5z_ecp_ccecp
@@ -1,837 +1,327 @@
-HYDROGEN
-S 8
- 1 23.843185 0.00411490
- 2 10.212443 0.01046440
- 3 4.374164 0.02801110
- 4 1.873529 0.07588620
- 5 0.802465 0.18210620
- 6 0.343709 0.34852140
- 7 0.147217 0.37823130
- 8 0.063055 0.11642410
+! Obtained from
+! https://pseudopotentiallibrary.org
+
+$DATA
+
+POTASSIUM
+S 13
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S 1
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+ 1 0.032200 1.00000000
+H 1
+ 1 2.041245 1.00000000
+H 1
+ 1 0.278500 1.00000000
+H 1
+ 1 0.057600 1.00000000
SCANDIUM
S 13
@@ -1102,6 +592,26 @@ I 1
1 0.473293 1.00000000
I 1
1 2.384691 1.00000000
+S 1
+ 1 2.579792 1.00000000
+S 1
+ 1 3.907301 1.00000000
+P 1
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+G 1
+ 1 3.296772 1.00000000
+H 1
+ 1 3.362914 1.00000000
+I 1
+ 1 3.811252 1.00000000
TITANIUM
S 13
@@ -1372,6 +882,26 @@ I 1
1 0.372799 1.00000000
I 1
1 0.927112 1.00000000
+S 1
+ 1 1.915355 1.00000000
+S 1
+ 1 2.432281 1.00000000
+P 1
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+ 1 2.480939 1.00000000
+G 1
+ 1 3.647632 1.00000000
+H 1
+ 1 3.922726 1.00000000
+I 1
+ 1 3.318603 1.00000000
VANADIUM
S 13
@@ -1642,6 +1172,24 @@ I 1
1 1.400000 1.00000000
I 1
1 3.121626 1.00000000
+S 1
+ 1 1.067978 1.00000000
+S 1
+ 1 2.245459 1.00000000
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+F 1
+ 1 3.099663 1.00000000
+G 1
+ 1 3.704309 1.00000000
+H 1
+ 1 4.527979 1.00000000
CHROMIUM
S 13
@@ -1912,6 +1460,26 @@ I 1
1 0.795554 1.00000000
I 1
1 2.215288 1.00000000
+S 1
+ 1 2.608286 1.00000000
+S 1
+ 1 2.932133 1.00000000
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+H 1
+ 1 5.445699 1.00000000
+I 1
+ 1 5.303781 1.00000000
MANGANESE
S 13
@@ -2182,6 +1750,26 @@ I 1
1 0.991671 1.00000000
I 1
1 2.739666 1.00000000
+S 1
+ 1 2.765370 1.00000000
+S 1
+ 1 3.360928 1.00000000
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+ 1 4.016496 1.00000000
+H 1
+ 1 6.157810 1.00000000
+I 1
+ 1 6.318422 1.00000000
IRON
S 13
@@ -2452,6 +2040,26 @@ I 1
1 1.216055 1.00000000
I 1
1 3.182222 1.00000000
+S 1
+ 1 3.373881 1.00000000
+S 1
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+ 1 4.726458 1.00000000
+H 1
+ 1 7.008543 1.00000000
+I 1
+ 1 7.110853 1.00000000
COBALT
S 13
@@ -2722,6 +2330,26 @@ I 1
1 1.496090 1.00000000
I 1
1 3.729940 1.00000000
+S 1
+ 1 3.680000 1.00000000
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+ 1 3.880000 1.00000000
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+G 1
+ 1 5.402288 1.00000000
+H 1
+ 1 7.646335 1.00000000
+I 1
+ 1 8.139987 1.00000000
NICKEL
S 13
@@ -2992,6 +2620,26 @@ I 1
1 1.786540 1.00000000
I 1
1 4.485842 1.00000000
+S 1
+ 1 3.839643 1.00000000
+S 1
+ 1 4.440328 1.00000000
+P 1
+ 1 4.337090 1.00000000
+P 1
+ 1 10.973202 1.00000000
+D 1
+ 1 6.303000 1.00000000
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+ 1 5.165757 1.00000000
+G 1
+ 1 5.827115 1.00000000
+H 1
+ 1 8.338379 1.00000000
+I 1
+ 1 9.183271 1.00000000
COPPER
S 13
@@ -3262,6 +2910,26 @@ I 1
1 2.085929 1.00000000
I 1
1 4.948534 1.00000000
+S 1
+ 1 4.316988 1.00000000
+S 1
+ 1 4.665175 1.00000000
+P 1
+ 1 4.677219 1.00000000
+P 1
+ 1 12.829139 1.00000000
+D 1
+ 1 6.897553 1.00000000
+D 1
+ 1 7.457725 1.00000000
+F 1
+ 1 5.644965 1.00000000
+G 1
+ 1 6.697349 1.00000000
+H 1
+ 1 8.903307 1.00000000
+I 1
+ 1 9.924175 1.00000000
ZINC
S 13
@@ -3532,4 +3200,25 @@ I 1
1 2.439342 1.00000000
I 1
1 5.639501 1.00000000
+S 1
+ 1 5.112162 1.00000000
+S 1
+ 1 5.414352 1.00000000
+P 1
+ 1 4.949443 1.00000000
+P 1
+ 1 13.016090 1.00000000
+D 1
+ 1 7.377237 1.00000000
+D 1
+ 1 8.775120 1.00000000
+F 1
+ 1 6.326622 1.00000000
+G 1
+ 1 7.599484 1.00000000
+H 1
+ 1 9.972769 1.00000000
+I 1
+ 1 11.154097 1.00000000
+$END
diff --git a/data/basis/aug-cc-pvdz_ecp_ncsu b/data/basis/aug-cc-pcvdz_ecp_ccecp
similarity index 71%
rename from data/basis/aug-cc-pvdz_ecp_ncsu
rename to data/basis/aug-cc-pcvdz_ecp_ccecp
index 9c1d4dfc..f09cfada 100644
--- a/data/basis/aug-cc-pvdz_ecp_ncsu
+++ b/data/basis/aug-cc-pcvdz_ecp_ccecp
@@ -1,519 +1,195 @@
-HYDROGEN
-S 8
- 1 23.843185 0.00411490
- 2 10.212443 0.01046440
- 3 4.374164 0.02801110
- 4 1.873529 0.07588620
- 5 0.802465 0.18210620
- 6 0.343709 0.34852140
- 7 0.147217 0.37823130
- 8 0.063055 0.11642410
+! Obtained from
+! https://pseudopotentiallibrary.org
+
+$DATA
+
+POTASSIUM
+S 13
+ 1 33.190598 0.00093460
+ 2 17.266513 -0.01746080
+ 3 8.982438 0.15299840
+ 4 4.672871 -0.34050680
+ 5 2.430935 -0.22863440
+ 6 1.264628 0.22672980
+ 7 0.657889 0.54910420
+ 8 0.342249 0.42310450
+ 9 0.178046 0.09104080
+ 10 0.092623 0.00345520
+ 11 0.048185 -0.00028370
+ 12 0.025067 0.00055460
+ 13 0.013040 0.00000310
+S 13
+ 1 33.190598 -0.00013550
+ 2 17.266513 0.00327580
+ 3 8.982438 -0.03127550
+ 4 4.672871 0.07304500
+ 5 2.430935 0.04905170
+ 6 1.264628 -0.05320270
+ 7 0.657889 -0.13678160
+ 8 0.342249 -0.16629980
+ 9 0.178046 -0.15469740
+ 10 0.092623 0.00178980
+ 11 0.048185 0.40887000
+ 12 0.025067 0.56715150
+ 13 0.013040 0.18420760
+P 12
+ 1 25.955983 0.00005310
+ 2 12.863527 0.00359740
+ 3 6.375036 -0.04058580
+ 4 3.159405 -0.04220760
+ 5 1.565770 0.20965770
+ 6 0.775980 0.39509450
+ 7 0.384568 0.37504360
+ 8 0.190588 0.15682480
+ 9 0.094453 0.01966940
+ 10 0.046810 0.00125380
+ 11 0.023199 0.00029050
+ 12 0.011497 -0.00000980
+P 12
+ 1 25.955983 -0.00001130
+ 2 12.863527 -0.00050130
+ 3 6.375036 0.00601080
+ 4 3.159405 0.00570550
+ 5 1.565770 -0.03288980
+ 6 0.775980 -0.05912520
+ 7 0.384568 -0.06798030
+ 8 0.190588 -0.04852530
+ 9 0.094453 0.02182800
+ 10 0.046810 0.27827650
+ 11 0.023199 0.48640440
+ 12 0.011497 0.31832720
+D 11
+ 1 25.002828 0.00002860
+ 2 10.959775 -0.00030190
+ 3 4.804124 0.00482980
+ 4 2.105846 0.01402200
+ 5 0.923080 0.02589140
+ 6 0.404624 0.03605440
+ 7 0.177364 0.04862730
+ 8 0.077746 0.10242950
+ 9 0.034079 0.28114010
+ 10 0.014938 0.51238900
+ 11 0.006548 0.25265610
S 1
- 1 0.040680 1.00000000
+ 1 0.910504 1.00000000
S 1
- 1 0.139013 1.00000000
+ 1 0.538624 1.00000000
+S 1
+ 1 0.051786 1.00000000
+S 1
+ 1 0.019252 1.00000000
+S 1
+ 1 0.009626 1.00000000
P 1
- 1 0.166430 1.00000000
+ 1 0.479550 1.00000000
P 1
- 1 0.740212 1.00000000
+ 1 0.234482 1.00000000
+P 1
+ 1 0.027763 1.00000000
+P 1
+ 1 0.012100 1.00000000
+P 1
+ 1 0.006050 1.00000000
+D 1
+ 1 1.034207 1.00000000
+D 1
+ 1 0.013386 1.00000000
+D 1
+ 1 0.006693 1.00000000
-SODIUM
-S 12
- 1 50.364926 -0.00144900
- 2 24.480199 -0.00059000
- 3 11.898760 -0.11881800
- 4 5.783470 -0.01085600
- 5 2.811093 0.25078300
- 6 1.366350 0.44727600
- 7 0.664123 0.34725400
- 8 0.322801 0.08065200
- 9 0.156900 0.00120800
- 10 0.076262 0.00040900
- 11 0.037068 0.00011200
- 12 0.018017 0.00007200
-S 12
- 1 50.364926 0.00021200
- 2 24.480199 0.00037900
- 3 11.898760 0.01958200
- 4 5.783470 0.00062300
- 5 2.811093 -0.04578100
- 6 1.366350 -0.08872800
- 7 0.664123 -0.11295200
- 8 0.322801 -0.10839600
- 9 0.156900 0.00990100
- 10 0.076262 0.35541800
- 11 0.037068 0.56145100
- 12 0.018017 0.19899800
-S 1
- 1 0.073591 1.00000000
-S 1
- 1 0.036796 1.00000000
-P 12
- 1 77.769943 0.00005400
- 2 42.060816 -0.00001600
- 3 22.748020 0.01257100
- 4 12.302957 0.07960100
- 5 6.653887 0.14044200
- 6 3.598664 0.21214100
- 7 1.946289 0.26179900
- 8 1.052624 0.25582000
- 9 0.569297 0.18035900
- 10 0.307897 0.07216500
- 11 0.166522 0.01066300
- 12 0.090061 0.00153800
-P 12
- 1 77.769943 -0.00065600
- 2 42.060816 0.00313700
- 3 22.748020 -0.01100400
- 4 12.302957 0.00937600
- 5 6.653887 -0.06647900
- 6 3.598664 0.05895900
- 7 1.946289 -0.22105000
- 8 1.052624 0.30349100
- 9 0.569297 -0.67170500
- 10 0.307897 1.06436000
- 11 0.166522 -1.53048900
- 12 0.090061 1.84316700
-P 1
- 1 0.063647 1.00000000
-P 1
- 1 0.031823 1.00000000
-D 1
- 1 0.093145 1.00000000
-D 1
- 1 0.046573 1.00000000
-
-MAGNESIUM
-S 12
- 1 63.931893 -0.00079400
- 2 31.602596 0.00747900
- 3 15.621687 -0.13624600
- 4 7.722059 -0.03203300
- 5 3.817142 0.21682300
- 6 1.886877 0.45136400
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- 8 0.461056 0.09431900
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- 12 0.027528 0.00003100
-S 12
- 1 63.931893 0.00010600
- 2 31.602596 -0.00108600
- 3 15.621687 0.02867600
- 4 7.722059 0.00578100
- 5 3.817142 -0.05065300
- 6 1.886877 -0.11687700
- 7 0.932714 -0.16512100
- 8 0.461056 -0.11801600
- 9 0.227908 0.10836500
- 10 0.112659 0.41475500
- 11 0.055689 0.47763300
- 12 0.027528 0.17347600
-S 1
- 1 0.041150 1.00000000
-S 1
- 1 0.020575 1.00000000
-P 12
- 1 28.231094 0.01131700
- 2 14.891993 0.08703900
- 3 7.855575 0.16268300
- 4 4.143841 0.24138600
- 5 2.185889 0.29006400
- 6 1.153064 0.25299100
- 7 0.608245 0.13309700
- 8 0.320851 0.02894100
- 9 0.169250 0.00320900
- 10 0.089280 0.00026800
- 11 0.047095 0.00025700
- 12 0.024843 -0.00003700
-P 12
- 1 28.231094 -0.00182200
- 2 14.891993 -0.01360300
- 3 7.855575 -0.02570000
- 4 4.143841 -0.03907600
- 5 2.185889 -0.04877900
- 6 1.153064 -0.04599000
- 7 0.608245 -0.03165800
- 8 0.320851 0.04917800
- 9 0.169250 0.18690900
- 10 0.089280 0.37939600
- 11 0.047095 0.33543100
- 12 0.024843 0.18405800
-P 1
- 1 0.038365 1.00000000
-P 1
- 1 0.019183 1.00000000
-D 1
- 1 0.196017 1.00000000
-D 1
- 1 0.098008 1.00000000
-
-ALUMINUM
-S 12
- 1 78.990577 -0.00048100
- 2 39.484884 0.01309500
- 3 19.737241 -0.14615300
- 4 9.866021 -0.04520600
- 5 4.931711 0.19070800
- 6 2.465206 0.45320700
- 7 1.232278 0.39882400
- 8 0.615977 0.10364800
- 9 0.307907 0.00224700
- 10 0.153913 0.00079000
- 11 0.076936 -0.00014000
- 12 0.038458 0.00006400
-S 12
- 1 78.990577 0.00002400
- 2 39.484884 -0.00262700
- 3 19.737241 0.03694800
- 4 9.866021 0.01070500
- 5 4.931711 -0.05334200
- 6 2.465206 -0.14418800
- 7 1.232278 -0.21396900
- 8 0.615977 -0.12558500
- 9 0.307907 0.19397000
- 10 0.153913 0.48467400
- 11 0.076936 0.41941400
- 12 0.038458 0.11043000
-S 1
- 1 0.062950 1.00000000
-S 1
- 1 0.030399 1.00000000
-P 12
- 1 33.993368 0.01190800
- 2 17.617051 0.09748500
- 3 9.130030 0.18047400
- 4 4.731635 0.26552200
- 5 2.452168 0.30797700
- 6 1.270835 0.23506100
- 7 0.658610 0.08963100
- 8 0.341324 0.01108300
- 9 0.176891 0.00157700
- 10 0.091674 0.00000700
- 11 0.047510 0.00021500
- 12 0.024622 -0.00002200
-P 12
- 1 33.993368 -0.00218300
- 2 17.617051 -0.01736200
- 3 9.130030 -0.03229200
- 4 4.731635 -0.04981000
- 5 2.452168 -0.05992600
- 6 1.270835 -0.05255300
- 7 0.658610 0.00198900
- 8 0.341324 0.13005200
- 9 0.176891 0.28008900
- 10 0.091674 0.37433900
- 11 0.047510 0.27285700
- 12 0.024622 0.08514500
-P 1
- 1 0.053015 1.00000000
-P 1
- 1 0.014456 1.00000000
-D 1
- 1 0.189387 1.00000000
-D 1
- 1 0.053602 1.00000000
-
-SILICON
-S 12
- 1 96.651837 -0.00044000
- 2 48.652547 0.01867100
- 3 24.490692 -0.15435300
- 4 12.328111 -0.05773800
- 5 6.205717 0.16808700
- 6 3.123831 0.45342800
- 7 1.572472 0.41767500
- 8 0.791550 0.11190100
- 9 0.398450 0.00333700
- 10 0.200572 0.00099500
- 11 0.100964 -0.00003800
- 12 0.050823 0.00006900
-S 12
- 1 96.651837 -0.00000400
- 2 48.652547 -0.00442100
- 3 24.490692 0.04336200
- 4 12.328111 0.01585300
- 5 6.205717 -0.05170600
- 6 3.123831 -0.16289500
- 7 1.572472 -0.25021800
- 8 0.791550 -0.12421600
- 9 0.398450 0.24632500
- 10 0.200572 0.50589900
- 11 0.100964 0.38631400
- 12 0.050823 0.08770100
-S 1
- 1 0.086279 1.00000000
-S 1
- 1 0.052598 1.00000000
-P 12
- 1 40.315996 0.01293800
- 2 21.171265 0.09812900
- 3 11.117733 0.17932400
- 4 5.838290 0.26388600
- 5 3.065879 0.30927200
- 6 1.609995 0.23274800
- 7 0.845462 0.08590000
- 8 0.443980 0.01026000
- 9 0.233149 0.00156000
- 10 0.122434 -0.00000300
- 11 0.064294 0.00023200
- 12 0.033763 -0.00002300
-P 12
- 1 40.315996 0.00283300
- 2 21.171265 0.02086900
- 3 11.117733 0.03823600
- 4 5.838290 0.05967900
- 5 3.065879 0.07277600
- 6 1.609995 0.06112900
- 7 0.845462 -0.01677600
- 8 0.443980 -0.17225900
- 9 0.233149 -0.32119600
- 10 0.122434 -0.36282800
- 11 0.064294 -0.22078900
- 12 0.033763 -0.05515200
-P 1
- 1 0.079370 1.00000000
-P 1
- 1 0.025699 1.00000000
-D 1
- 1 0.274454 1.00000000
-D 1
- 1 0.082112 1.00000000
-
-PHOSPHORUS
-S 12
- 1 269.443884 0.00005500
- 2 127.601401 -0.00062400
- 3 60.428603 0.01940000
- 4 28.617367 -0.16550900
- 5 13.552418 -0.05426500
- 6 6.418062 0.25444000
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- 8 1.439389 0.32228500
- 9 0.681656 0.02663200
- 10 0.322814 0.00420300
- 11 0.152876 -0.00123300
- 12 0.072398 0.00049700
-S 12
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- 2 127.601401 -0.00002600
- 3 60.428603 -0.00493300
- 4 28.617367 0.05012000
- 5 13.552418 0.01580100
- 6 6.418062 -0.08446300
- 7 3.039422 -0.24674200
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-S 1
- 1 0.111116 1.00000000
-S 1
- 1 0.070425 1.00000000
-P 12
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- 2 25.406431 0.09709500
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- 5 3.731384 0.31293300
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- 9 0.289138 0.00124800
- 10 0.152550 -0.00006600
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-P 12
- 1 48.154282 -0.00315200
- 2 25.406431 -0.02300600
- 3 13.404555 -0.04239800
- 4 7.072308 -0.06747700
- 5 3.731384 -0.08295200
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-P 1
- 1 0.110006 1.00000000
-P 1
- 1 0.032651 1.00000000
-D 1
- 1 0.373518 1.00000000
-D 1
- 1 0.111363 1.00000000
-
-SULFUR
-S 12
- 1 306.317903 0.00006400
- 2 146.602801 -0.00078500
- 3 70.163647 0.02247100
- 4 33.580104 -0.16987100
- 5 16.071334 -0.06189700
- 6 7.691691 0.24003900
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- 8 1.761820 0.33438600
- 9 0.843202 0.03132300
- 10 0.403554 0.00443600
- 11 0.193140 -0.00101500
- 12 0.092436 0.00050700
-S 12
- 1 306.317903 0.00002100
- 2 146.602801 -0.00000400
- 3 70.163647 -0.00611900
- 4 33.580104 0.05447100
- 5 16.071334 0.01934400
- 6 7.691691 -0.08383900
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- 9 0.843202 0.11373000
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-S 1
- 1 0.138193 1.00000000
-S 1
- 1 0.091639 1.00000000
-P 12
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-P 1
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-D 1
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-
-CHLORINE
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- 4 2.862391 -0.290136
- 5 1.627098 -0.140314
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-S 1
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-P 1
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-
-ARGON
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- 4 45.627384 -0.17710600
- 5 22.113437 -0.07716500
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-P 12
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+P 12
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+P 12
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+ 8 0.254203 -0.06533320
+ 9 0.127681 0.14680910
+ 10 0.064131 0.44119800
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+D 11
+ 1 28.997930 0.00227830
+ 2 13.712713 0.01197270
+ 3 6.484549 0.02273230
+ 4 3.066452 0.06997740
+ 5 1.450082 0.12588700
+ 6 0.685723 0.17597110
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+ 8 0.153342 0.25661550
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+D 1
+ 1 0.050522 1.00000000
+D 1
+ 1 0.008800 1.00000000
SCANDIUM
S 13
@@ -640,6 +316,20 @@ F 1
1 0.083742 1.00000000
F 1
1 0.280673 1.00000000
+S 1
+ 1 0.531583 1.00000000
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+F 1
+ 1 1.670187 1.00000000
TITANIUM
S 13
@@ -766,6 +456,20 @@ F 1
1 0.146931 1.00000000
F 1
1 0.499717 1.00000000
+S 1
+ 1 0.591537 1.00000000
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+D 1
+ 1 5.086016 1.00000000
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+ 1 2.117563 1.00000000
VANADIUM
S 13
@@ -892,6 +596,20 @@ F 1
1 0.308388 1.00000000
F 1
1 1.138450 1.00000000
+S 1
+ 1 0.736615 1.00000000
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+D 1
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+ 1 3.352552 1.00000000
CHROMIUM
S 13
@@ -1018,6 +736,20 @@ F 1
1 0.311720 1.00000000
F 1
1 1.112997 1.00000000
+S 1
+ 1 0.734112 1.00000000
+S 1
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+D 1
+ 1 2.147155 1.00000000
+F 1
+ 1 3.530639 1.00000000
MANGANESE
S 13
@@ -1144,6 +876,20 @@ F 1
1 0.373591 1.00000000
F 1
1 1.357898 1.00000000
+S 1
+ 1 0.832852 1.00000000
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IRON
S 13
@@ -1270,6 +1016,20 @@ F 1
1 0.463696 1.00000000
F 1
1 1.696126 1.00000000
+S 1
+ 1 0.909741 1.00000000
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+ 1 5.078925 1.00000000
COBALT
S 13
@@ -1396,6 +1156,20 @@ F 1
1 0.557444 1.00000000
F 1
1 2.012568 1.00000000
+S 1
+ 1 1.010269 1.00000000
+S 1
+ 1 3.893671 1.00000000
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+ 1 1.291245 1.00000000
+D 1
+ 1 3.118104 1.00000000
+F 1
+ 1 5.891548 1.00000000
NICKEL
S 13
@@ -1522,7 +1296,21 @@ F 1
1 0.650562 1.00000000
F 1
1 2.317543 1.00000000
-
+S 1
+ 1 1.099912 1.00000000
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+D 1
+ 1 3.410393 1.00000000
+F 1
+ 1 6.722827 1.00000000
+
COPPER
S 13
1 104.471138 0.00074100
@@ -1648,6 +1436,20 @@ F 1
1 0.771675 1.00000000
F 1
1 2.739578 1.00000000
+S 1
+ 1 1.218913 1.00000000
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+ 1 4.750059 1.00000000
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+D 1
+ 1 1.873424 1.00000000
+D 1
+ 1 4.248371 1.00000000
+F 1
+ 1 6.750816 1.00000000
ZINC
S 13
@@ -1774,4 +1576,19 @@ F 1
1 0.893402 1.00000000
F 1
1 3.171936 1.00000000
+S 1
+ 1 1.375940 1.00000000
+S 1
+ 1 5.098898 1.00000000
+P 1
+ 1 1.706665 1.00000000
+P 1
+ 1 7.892989 1.00000000
+D 1
+ 1 2.029918 1.00000000
+D 1
+ 1 4.655140 1.00000000
+F 1
+ 1 8.867564 1.00000000
+$END
diff --git a/data/basis/aug-cc-pvqz_ecp_ncsu b/data/basis/aug-cc-pcvqz_ecp_ccecp
similarity index 77%
rename from data/basis/aug-cc-pvqz_ecp_ncsu
rename to data/basis/aug-cc-pcvqz_ecp_ccecp
index f55577aa..bb93be12 100644
--- a/data/basis/aug-cc-pvqz_ecp_ncsu
+++ b/data/basis/aug-cc-pcvqz_ecp_ccecp
@@ -1,713 +1,275 @@
-HYDROGEN
-S 8
- 1 23.843185 0.00411490
- 2 10.212443 0.01046440
- 3 4.374164 0.02801110
- 4 1.873529 0.07588620
- 5 0.802465 0.18210620
- 6 0.343709 0.34852140
- 7 0.147217 0.37823130
- 8 0.063055 0.11642410
+! Obtained from
+! https://pseudopotentiallibrary.org
+
+$DATA
+
+POTASSIUM
+S 13
+ 1 33.190598 0.00093460
+ 2 17.266513 -0.01746080
+ 3 8.982438 0.15299840
+ 4 4.672871 -0.34050680
+ 5 2.430935 -0.22863440
+ 6 1.264628 0.22672980
+ 7 0.657889 0.54910420
+ 8 0.342249 0.42310450
+ 9 0.178046 0.09104080
+ 10 0.092623 0.00345520
+ 11 0.048185 -0.00028370
+ 12 0.025067 0.00055460
+ 13 0.013040 0.00000310
+S 13
+ 1 33.190598 -0.00013550
+ 2 17.266513 0.00327580
+ 3 8.982438 -0.03127550
+ 4 4.672871 0.07304500
+ 5 2.430935 0.04905170
+ 6 1.264628 -0.05320270
+ 7 0.657889 -0.13678160
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+P 12
+ 1 25.955983 0.00005310
+ 2 12.863527 0.00359740
+ 3 6.375036 -0.04058580
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+ 9 0.094453 0.01966940
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+ 11 0.023199 0.00029050
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+P 12
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+ 2 12.863527 -0.00050130
+ 3 6.375036 0.00601080
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+ 5 1.565770 -0.03288980
+ 6 0.775980 -0.05912520
+ 7 0.384568 -0.06798030
+ 8 0.190588 -0.04852530
+ 9 0.094453 0.02182800
+ 10 0.046810 0.27827650
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+D 11
+ 1 25.002828 0.00002860
+ 2 10.959775 -0.00030190
+ 3 4.804124 0.00482980
+ 4 2.105846 0.01402200
+ 5 0.923080 0.02589140
+ 6 0.404624 0.03605440
+ 7 0.177364 0.04862730
+ 8 0.077746 0.10242950
+ 9 0.034079 0.28114010
+ 10 0.014938 0.51238900
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S 1
- 1 0.028726 1.00000000
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S 1
- 1 0.081856 1.00000000
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S 1
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S 1
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P 1
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P 1
- 1 0.284469 1.00000000
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P 1
- 1 0.847159 1.00000000
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P 1
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D 1
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D 1
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D 1
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F 1
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F 1
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-SODIUM
-S 12
- 1 50.364926 -0.00144900
- 2 24.480199 -0.00059000
- 3 11.898760 -0.11881800
- 4 5.783470 -0.01085600
- 5 2.811093 0.25078300
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-S 12
- 1 50.364926 0.00021200
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- 3 11.898760 0.01958200
- 4 5.783470 0.00062300
- 5 2.811093 -0.04578100
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- 7 0.664123 -0.11295200
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- 10 0.076262 0.35541800
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-S 1
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-P 12
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-P 12
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-P 1
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-D 1
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-F 1
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-F 1
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-G 1
- 1 0.169674 1.00000000
-G 1
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-
-MAGNESIUM
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- 1 63.931893 -0.00079400
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- 4 7.722059 -0.03203300
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-S 12
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- 12 0.027528 0.17347600
-S 1
- 1 0.215508 1.00000000
-S 1
- 1 0.088055 1.00000000
-S 1
- 1 0.035979 1.00000000
-S 1
- 1 0.017989 1.00000000
-P 12
- 1 28.231094 0.01131700
- 2 14.891993 0.08703900
- 3 7.855575 0.16268300
- 4 4.143841 0.24138600
- 5 2.185889 0.29006400
- 6 1.153064 0.25299100
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- 9 0.169250 0.00320900
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-P 12
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- 3 7.855575 -0.02570000
- 4 4.143841 -0.03907600
- 5 2.185889 -0.04877900
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-P 1
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-P 1
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-P 1
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-P 1
- 1 0.048385 1.00000000
-D 1
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-D 1
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SCANDIUM
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TITANIUM
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VANADIUM
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CHROMIUM
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MANGANESE
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+ 1 6.451713 1.00000000
+H 1
+ 1 6.074060 1.00000000
COBALT
S 13
@@ -2247,6 +1918,24 @@ H 1
1 1.061794 1.00000000
H 1
1 2.901601 1.00000000
+S 1
+ 1 2.586299 1.00000000
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+ 1 3.168493 1.00000000
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+ 1 3.823826 1.00000000
+G 1
+ 1 6.901363 1.00000000
+H 1
+ 1 6.891833 1.00000000
NICKEL
S 13
@@ -2467,6 +2156,24 @@ H 1
1 1.243132 1.00000000
H 1
1 3.361535 1.00000000
+S 1
+ 1 2.749235 1.00000000
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+ 1 3.424032 1.00000000
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COPPER
S 13
@@ -2687,6 +2394,24 @@ H 1
1 1.443462 1.00000000
H 1
1 3.867803 1.00000000
+S 1
+ 1 3.034502 1.00000000
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+ 1 3.688859 1.00000000
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+H 1
+ 1 8.650303 1.00000000
ZINC
S 13
@@ -2907,4 +2632,23 @@ H 1
1 1.655939 1.00000000
H 1
1 4.405055 1.00000000
+S 1
+ 1 3.627705 1.00000000
+S 1
+ 1 4.596407 1.00000000
+P 1
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+F 1
+ 1 5.193386 1.00000000
+G 1
+ 1 7.952907 1.00000000
+H 1
+ 1 9.808424 1.00000000
+$END
diff --git a/data/basis/aug-cc-pvtz_ecp_ncsu b/data/basis/aug-cc-pcvtz_ecp_ccecp
similarity index 74%
rename from data/basis/aug-cc-pvtz_ecp_ncsu
rename to data/basis/aug-cc-pcvtz_ecp_ccecp
index 0d1bfa10..a03b35dd 100644
--- a/data/basis/aug-cc-pvtz_ecp_ncsu
+++ b/data/basis/aug-cc-pcvtz_ecp_ccecp
@@ -1,607 +1,231 @@
-HYDROGEN
-S 8
- 1 23.843185 0.00411490
- 2 10.212443 0.01046440
- 3 4.374164 0.02801110
- 4 1.873529 0.07588620
- 5 0.802465 0.18210620
- 6 0.343709 0.34852140
- 7 0.147217 0.37823130
- 8 0.063055 0.11642410
+! Obtained from
+! https://pseudopotentiallibrary.org
+
+$DATA
+
+POTASSIUM
+S 13
+ 1 33.190598 0.00093460
+ 2 17.266513 -0.01746080
+ 3 8.982438 0.15299840
+ 4 4.672871 -0.34050680
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+ 6 1.264628 0.22672980
+ 7 0.657889 0.54910420
+ 8 0.342249 0.42310450
+ 9 0.178046 0.09104080
+ 10 0.092623 0.00345520
+ 11 0.048185 -0.00028370
+ 12 0.025067 0.00055460
+ 13 0.013040 0.00000310
+S 13
+ 1 33.190598 -0.00013550
+ 2 17.266513 0.00327580
+ 3 8.982438 -0.03127550
+ 4 4.672871 0.07304500
+ 5 2.430935 0.04905170
+ 6 1.264628 -0.05320270
+ 7 0.657889 -0.13678160
+ 8 0.342249 -0.16629980
+ 9 0.178046 -0.15469740
+ 10 0.092623 0.00178980
+ 11 0.048185 0.40887000
+ 12 0.025067 0.56715150
+ 13 0.013040 0.18420760
+P 12
+ 1 25.955983 0.00005310
+ 2 12.863527 0.00359740
+ 3 6.375036 -0.04058580
+ 4 3.159405 -0.04220760
+ 5 1.565770 0.20965770
+ 6 0.775980 0.39509450
+ 7 0.384568 0.37504360
+ 8 0.190588 0.15682480
+ 9 0.094453 0.01966940
+ 10 0.046810 0.00125380
+ 11 0.023199 0.00029050
+ 12 0.011497 -0.00000980
+P 12
+ 1 25.955983 -0.00001130
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+ 3 6.375036 0.00601080
+ 4 3.159405 0.00570550
+ 5 1.565770 -0.03288980
+ 6 0.775980 -0.05912520
+ 7 0.384568 -0.06798030
+ 8 0.190588 -0.04852530
+ 9 0.094453 0.02182800
+ 10 0.046810 0.27827650
+ 11 0.023199 0.48640440
+ 12 0.011497 0.31832720
+D 11
+ 1 25.002828 0.00002860
+ 2 10.959775 -0.00030190
+ 3 4.804124 0.00482980
+ 4 2.105846 0.01402200
+ 5 0.923080 0.02589140
+ 6 0.404624 0.03605440
+ 7 0.177364 0.04862730
+ 8 0.077746 0.10242950
+ 9 0.034079 0.28114010
+ 10 0.014938 0.51238900
+ 11 0.006548 0.25265610
S 1
- 1 0.029292 1.00000000
+ 1 1.308177 1.00000000
S 1
- 1 0.091791 1.00000000
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S 1
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P 1
- 1 0.106105 1.00000000
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P 1
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P 1
- 1 1.462694 1.00000000
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D 1
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D 1
- 1 1.065841 1.00000000
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+ 1 0.005835 1.00000000
+F 1
+ 1 1.176422 1.00000000
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+ 1 0.070437 1.00000000
+F 1
+ 1 0.035218 1.00000000
-SODIUM
-S 12
- 1 50.364926 -0.00144900
- 2 24.480199 -0.00059000
- 3 11.898760 -0.11881800
- 4 5.783470 -0.01085600
- 5 2.811093 0.25078300
- 6 1.366350 0.44727600
- 7 0.664123 0.34725400
- 8 0.322801 0.08065200
- 9 0.156900 0.00120800
- 10 0.076262 0.00040900
- 11 0.037068 0.00011200
- 12 0.018017 0.00007200
-S 12
- 1 50.364926 0.00021200
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- 5 2.811093 -0.04578100
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- 7 0.664123 -0.11295200
- 8 0.322801 -0.10839600
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- 10 0.076262 0.35541800
- 11 0.037068 0.56145100
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-S 1
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-S 1
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-S 1
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-P 12
- 1 77.769943 0.00005400
- 2 42.060816 -0.00001600
- 3 22.748020 0.01257100
- 4 12.302957 0.07960100
- 5 6.653887 0.14044200
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- 7 1.946289 0.26179900
- 8 1.052624 0.25582000
- 9 0.569297 0.18035900
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- 11 0.166522 0.01066300
- 12 0.090061 0.00153800
-P 12
- 1 77.769943 -0.00065600
- 2 42.060816 0.00313700
- 3 22.748020 -0.01100400
- 4 12.302957 0.00937600
- 5 6.653887 -0.06647900
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- 7 1.946289 -0.22105000
- 8 1.052624 0.30349100
- 9 0.569297 -0.67170500
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-D 1
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-D 1
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-F 1
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-F 1
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-
-MAGNESIUM
-S 12
- 1 63.931893 -0.00079400
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- 3 15.621687 -0.13624600
- 4 7.722059 -0.03203300
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-S 12
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-S 1
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-S 1
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-P 12
- 1 28.231094 0.01131700
- 2 14.891993 0.08703900
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- 4 4.143841 0.24138600
- 5 2.185889 0.29006400
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- 8 0.320851 0.02894100
- 9 0.169250 0.00320900
- 10 0.089280 0.00026800
- 11 0.047095 0.00025700
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-P 12
- 1 28.231094 -0.00182200
- 2 14.891993 -0.01360300
- 3 7.855575 -0.02570000
- 4 4.143841 -0.03907600
- 5 2.185889 -0.04877900
- 6 1.153064 -0.04599000
- 7 0.608245 -0.03165800
- 8 0.320851 0.04917800
- 9 0.169250 0.18690900
- 10 0.089280 0.37939600
- 11 0.047095 0.33543100
- 12 0.024843 0.18405800
-P 1
- 1 0.183646 1.00000000
-P 1
- 1 0.085242 1.00000000
-P 1
- 1 0.042621 1.00000000
-D 1
- 1 0.301585 1.00000000
-D 1
- 1 0.124814 1.00000000
-D 1
- 1 0.062407 1.00000000
-F 1
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-F 1
- 1 0.121937 1.00000000
-
-ALUMINUM
-S 12
- 1 78.990577 -0.00048100
- 2 39.484884 0.01309500
- 3 19.737241 -0.14615300
- 4 9.866021 -0.04520600
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- 8 0.615977 0.10364800
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- 10 0.153913 0.00079000
- 11 0.076936 -0.00014000
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-S 12
- 1 78.990577 0.00002400
- 2 39.484884 -0.00262700
- 3 19.737241 0.03694800
- 4 9.866021 0.01070500
- 5 4.931711 -0.05334200
- 6 2.465206 -0.14418800
- 7 1.232278 -0.21396900
- 8 0.615977 -0.12558500
- 9 0.307907 0.19397000
- 10 0.153913 0.48467400
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-S 1
- 1 0.385867 1.00000000
-S 1
- 1 0.062744 1.00000000
-S 1
- 1 0.029245 1.00000000
-P 12
- 1 33.993368 0.01190800
- 2 17.617051 0.09748500
- 3 9.130030 0.18047400
- 4 4.731635 0.26552200
- 5 2.452168 0.30797700
- 6 1.270835 0.23506100
- 7 0.658610 0.08963100
- 8 0.341324 0.01108300
- 9 0.176891 0.00157700
- 10 0.091674 0.00000700
- 11 0.047510 0.00021500
- 12 0.024622 -0.00002200
-P 12
- 1 33.993368 -0.00218300
- 2 17.617051 -0.01736200
- 3 9.130030 -0.03229200
- 4 4.731635 -0.04981000
- 5 2.452168 -0.05992600
- 6 1.270835 -0.05255300
- 7 0.658610 0.00198900
- 8 0.341324 0.13005200
- 9 0.176891 0.28008900
- 10 0.091674 0.37433900
- 11 0.047510 0.27285700
- 12 0.024622 0.08514500
-P 1
- 1 0.286002 1.00000000
-P 1
- 1 0.043756 1.00000000
-P 1
- 1 0.012790 1.00000000
-D 1
- 1 0.327838 1.00000000
-D 1
- 1 0.109206 1.00000000
-D 1
- 1 0.035729 1.00000000
-F 1
- 1 0.254342 1.00000000
-F 1
- 1 0.088873 1.00000000
-
-SILICON
-S 12
- 1 96.651837 -0.00044000
- 2 48.652547 0.01867100
- 3 24.490692 -0.15435300
- 4 12.328111 -0.05773800
- 5 6.205717 0.16808700
- 6 3.123831 0.45342800
- 7 1.572472 0.41767500
- 8 0.791550 0.11190100
- 9 0.398450 0.00333700
- 10 0.200572 0.00099500
- 11 0.100964 -0.00003800
- 12 0.050823 0.00006900
-S 12
- 1 96.651837 -0.00000400
- 2 48.652547 -0.00442100
- 3 24.490692 0.04336200
- 4 12.328111 0.01585300
- 5 6.205717 -0.05170600
- 6 3.123831 -0.16289500
- 7 1.572472 -0.25021800
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-S 1
- 1 0.547336 1.00000000
-S 1
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-S 1
- 1 0.048885 1.00000000
-P 12
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-P 12
- 1 40.315996 0.00283300
- 2 21.171265 0.02086900
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- 4 5.838290 0.05967900
- 5 3.065879 0.07277600
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-P 1
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-P 1
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-P 1
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-D 1
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-F 1
- 1 0.345983 1.00000000
-F 1
- 1 0.128806 1.00000000
-
-PHOSPHORUS
-S 12
- 1 269.443884 0.00005500
- 2 127.601401 -0.00062400
- 3 60.428603 0.01940000
- 4 28.617367 -0.16550900
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-S 12
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-S 1
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-S 1
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-S 1
- 1 0.067680 1.00000000
-P 12
- 1 48.154282 0.01288400
- 2 25.406431 0.09709500
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-P 12
- 1 48.154282 -0.00315200
- 2 25.406431 -0.02300600
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- 4 7.072308 -0.06747700
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- 10 0.152550 0.34480600
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-P 1
- 1 0.625438 1.00000000
-P 1
- 1 0.093233 1.00000000
-P 1
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-D 1
- 1 0.643126 1.00000000
-D 1
- 1 0.214392 1.00000000
-D 1
- 1 0.075767 1.00000000
-F 1
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-F 1
- 1 0.164691 1.00000000
-
-SULFUR
-S 12
- 1 306.317903 0.00006400
- 2 146.602801 -0.00078500
- 3 70.163647 0.02247100
- 4 33.580104 -0.16987100
- 5 16.071334 -0.06189700
- 6 7.691691 0.24003900
- 7 3.681219 0.55164900
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- 10 0.403554 0.00443600
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-S 12
- 1 306.317903 0.00002100
- 2 146.602801 -0.00000400
- 3 70.163647 -0.00611900
- 4 33.580104 0.05447100
- 5 16.071334 0.01934400
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- 7 3.681219 -0.26532200
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-S 1
- 1 0.898845 1.00000000
-S 1
- 1 0.146364 1.00000000
-S 1
- 1 0.079073 1.00000000
-P 12
- 1 55.148271 0.01344700
- 2 29.056588 0.10167000
- 3 15.309371 0.18519200
- 4 8.066220 0.27583600
- 5 4.249940 0.31707300
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- 12 0.047904 0.00000800
-P 12
- 1 55.148271 0.00354200
- 2 29.056588 0.02579700
- 3 15.309371 0.04726000
- 4 8.066220 0.07559400
- 5 4.249940 0.09198000
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- 7 1.179799 -0.07125300
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- 9 0.327517 -0.34929500
- 10 0.172562 -0.31270000
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-P 1
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-P 1
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-P 1
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-D 1
- 1 0.812301 1.00000000
-D 1
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-D 1
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-F 1
- 1 0.555565 1.00000000
-F 1
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-
-CHLORINE
-S 10
- 1 15.583847 0.002501
- 2 8.858485 -0.010046
- 3 5.035519 0.085810
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- 5 1.627098 -0.140314
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-S 1
- 1 1.020976 1.000000
-S 1
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-ARGON
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SCANDIUM
S 13
@@ -774,6 +398,22 @@ G 1
1 0.132455 1.00000000
G 1
1 0.413265 1.00000000
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TITANIUM
S 13
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1 0.227422 1.00000000
G 1
1 0.707265 1.00000000
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VANADIUM
S 13
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G 1
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CHROMIUM
S 13
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G 1
1 1.422099 1.00000000
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MANGANESE
S 13
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G 1
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IRON
S 13
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G 1
1 2.137024 1.00000000
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COBALT
S 13
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G 1
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NICKEL
S 13
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G 1
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COPPER
S 13
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G 1
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ZINC
S 13
@@ -2322,4 +2090,21 @@ G 1
1 1.418972 1.00000000
G 1
1 4.099533 1.00000000
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+$END
diff --git a/data/basis/aug-cc-pv5z_ecp_ccecp b/data/basis/aug-cc-pv5z_ecp_ccecp
new file mode 100644
index 00000000..15aa4d72
--- /dev/null
+++ b/data/basis/aug-cc-pv5z_ecp_ccecp
@@ -0,0 +1,4459 @@
+! Obtained from
+! https://pseudopotentiallibrary.org
+
+$DATA
+
+HYDROGEN
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diff --git a/data/basis/aug-cc-pvdz_ecp_ccecp b/data/basis/aug-cc-pvdz_ecp_ccecp
new file mode 100644
index 00000000..19218489
--- /dev/null
+++ b/data/basis/aug-cc-pvdz_ecp_ccecp
@@ -0,0 +1,2170 @@
+! Obtained from
+! https://pseudopotentiallibrary.org
+
+$DATA
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diff --git a/data/basis/aug-cc-pvqz_ecp_ccecp b/data/basis/aug-cc-pvqz_ecp_ccecp
new file mode 100644
index 00000000..ef2ae7aa
--- /dev/null
+++ b/data/basis/aug-cc-pvqz_ecp_ccecp
@@ -0,0 +1,3630 @@
+! Obtained from
+! https://pseudopotentiallibrary.org
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diff --git a/data/basis/aug-cc-pvtz_ecp_ccecp b/data/basis/aug-cc-pvtz_ecp_ccecp
new file mode 100644
index 00000000..3289bf45
--- /dev/null
+++ b/data/basis/aug-cc-pvtz_ecp_ccecp
@@ -0,0 +1,2866 @@
+! Obtained from
+! https://pseudopotentiallibrary.org
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+$END
diff --git a/data/basis/cc-pcv5z_ecp_ccecp b/data/basis/cc-pcv5z_ecp_ccecp
new file mode 100644
index 00000000..06351ba0
--- /dev/null
+++ b/data/basis/cc-pcv5z_ecp_ccecp
@@ -0,0 +1,3060 @@
+! Obtained from
+! https://pseudopotentiallibrary.org
+
+$DATA
+
+POTASSIUM
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+$END
diff --git a/data/basis/cc-pcvdz_ecp_ccecp b/data/basis/cc-pcvdz_ecp_ccecp
new file mode 100644
index 00000000..05cd549f
--- /dev/null
+++ b/data/basis/cc-pcvdz_ecp_ccecp
@@ -0,0 +1,1502 @@
+! Obtained from
+! https://pseudopotentiallibrary.org
+
+$DATA
+
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+
+$END
diff --git a/data/basis/cc-pvqz_ecp_ncsu b/data/basis/cc-pcvqz_ecp_ccecp
similarity index 74%
rename from data/basis/cc-pvqz_ecp_ncsu
rename to data/basis/cc-pcvqz_ecp_ccecp
index 12bbb2e3..a73b28ec 100644
--- a/data/basis/cc-pvqz_ecp_ncsu
+++ b/data/basis/cc-pcvqz_ecp_ccecp
@@ -1,813 +1,258 @@
-BORON
- S 9
-1 11.76050 -0.0036757
-2 5.150520 0.0250517
-3 2.578276 -0.1249228
-4 1.290648 -0.0662874
-5 0.646080 0.1007341
-6 0.323418 0.3375492
-7 0.161898 0.4308431
-8 0.081044 0.2486558
-9 0.040569 0.0317295
-S 1
-1 0.422217 1.000000
-S 1
-1 0.305133 1.000000
-S 1
-1 0.082968 1.000000
-P 9
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-2 3.735743 0.0376009
-3 1.868068 0.0510600
-4 0.934132 0.1456587
-5 0.467115 0.2237933
-6 0.233582 0.3199467
-7 0.116803 0.2850185
-8 0.058408 0.1448808
-9 0.029207 0.0176962
-P 1
-1 0.447031 1.000000
-P 1
-1 0.196614 1.000000
-P 1
-1 0.066445 1.000000
-D 1
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-D 1
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-D 1
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-F 1
-1 0.870011 1.000000
-F 1
-1 0.315902 1.000000
-G 1
-1 0.710746 1.000000
-
-CARBON
- S 9
-1 13.073594 0.0051583
-2 6.541187 0.0603424
-3 4.573411 -0.1978471
-4 1.637494 -0.0810340
-5 0.819297 0.2321726
-6 0.409924 0.2914643
-7 0.231300 0.4336405
-8 0.102619 0.2131940
-9 0.051344 0.0049848
-S 1
-1 0.846879 1.000000
-S 1
-1 0.269659 1.000000
-S 1
-1 0.109576 1.000000
-P 9
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-2 3.886955 0.0572698
-3 1.871016 0.1122682
-4 0.935757 0.2130082
-5 0.468003 0.2835815
-6 0.239473 0.3011207
-7 0.117063 0.2016934
-8 0.058547 0.0453575
-9 0.029281 0.0029775
-P 1
-1 0.804681 1.000000
-P 1
-1 0.313254 1.000000
-P 1
-1 0.105389 1.000000
-D 1
-1 2.013760 1.000000
-D 1
-1 0.684884 1.000000
-D 1
-1 0.240171 1.000000
-F 1
-1 0.457302 1.000000
-F 1
-1 1.324930 1.000000
-G 1
-1 1.034180 1.000000
-
-NITROGEN
- S 9
-1 42.693822 -0.0009357
-2 19.963207 0.0063295
-3 9.3345971 0.0105038
-4 4.9278187 -0.1653735
-5 2.040920 -0.0005352
-6 0.967080 0.2452063
-7 0.476131 0.4582128
-8 0.211443 0.3641224
-9 0.098869 0.0620406
-S 1
-1 1.625001 1.0000000
-S 1
-1 0.310826 1.0000000
-S 1
-1 0.135764 1.0000000
-P 9
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-2 9.225603 0.0292844
-3 4.581431 0.0652168
-4 2.300164 0.1405153
-5 1.154825 0.2328188
-6 0.582039 0.2989556
-7 0.290535 0.2802507
-8 0.145867 0.1527995
-9 0.073234 0.0355475
-P 1
-1 1.020750 1.0000000
-P 1
-1 0.413103 1.0000000
-P 1
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-D 1
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-D 1
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-D 1
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-F 1
-1 2.024747 1.0000000
-F 1
-1 0.691129 1.0000000
-G 1
-1 1.357512 1.0000000
-
-OXYGEN
- S 9
-1 54.775216 -0.0012444
-2 25.616801 0.0107330
-3 11.980245 0.0018889
-4 6.992317 -0.1742537
-5 2.620277 0.0017622
-6 1.225429 0.3161846
-7 0.577797 0.4512023
-8 0.268022 0.3121534
-9 0.125346 0.0511167
-S 1
-1 1.351771 1.0000000
-S 1
-1 0.843157 1.0000000
-S 1
-1 0.224380 1.0000000
-P 9
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-2 10.747550 0.0366435
-3 5.315785 0.0803674
-4 2.660761 0.1627010
-5 1.331816 0.2377791
-6 0.678626 0.2811422
-7 0.333673 0.2643189
-8 0.167017 0.1466014
-9 0.083598 0.0458145
-P 1
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-P 1
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-P 1
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-D 1
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-D 1
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-D 1
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-F 1
-1 2.763115 1.0000000
-F 1
-1 0.876289 1.0000000
-G 1
-1 1.759081 1.0000000
-
-SODIUM
- S 12
- 1 50.364926 -0.00144900
- 2 24.480199 -0.00059000
- 3 11.898760 -0.11881800
- 4 5.783470 -0.01085600
- 5 2.811093 0.25078300
- 6 1.366350 0.44727600
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- 8 0.322801 0.08065200
- 9 0.156900 0.00120800
- 10 0.076262 0.00040900
- 11 0.037068 0.00011200
- 12 0.018017 0.00007200
-S 12
- 1 50.364926 0.00021200
- 2 24.480199 0.00037900
- 3 11.898760 0.01958200
- 4 5.783470 0.00062300
- 5 2.811093 -0.04578100
- 6 1.366350 -0.08872800
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- 8 0.322801 -0.10839600
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- 10 0.076262 0.35541800
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-S 1
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-S 1
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- 4 12.302957 0.07960100
- 5 6.653887 0.14044200
- 6 3.598664 0.21214100
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- 8 1.052624 0.25582000
- 9 0.569297 0.18035900
- 10 0.307897 0.07216500
- 11 0.166522 0.01066300
- 12 0.090061 0.00153800
-P 12
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- 2 42.060816 0.00313700
- 3 22.748020 -0.01100400
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- 5 6.653887 -0.06647900
- 6 3.598664 0.05895900
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- 8 1.052624 0.30349100
- 9 0.569297 -0.67170500
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- 11 0.166522 -1.53048900
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-P 1
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-P 1
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-P 1
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-D 1
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-D 1
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-D 1
- 1 0.070532 1.00000000
-F 1
- 1 0.210906 1.00000000
-F 1
- 1 0.102314 1.00000000
-G 1
- 1 0.169674 1.00000000
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-MAGNESIUM
- S 12
- 1 63.931893 -0.00079400
- 2 31.602596 0.00747900
- 3 15.621687 -0.13624600
- 4 7.722059 -0.03203300
- 5 3.817142 0.21682300
- 6 1.886877 0.45136400
- 7 0.932714 0.37759900
- 8 0.461056 0.09431900
- 9 0.227908 0.00170300
- 10 0.112659 0.00048500
- 11 0.055689 -0.00015100
- 12 0.027528 0.00003100
-S 12
- 1 63.931893 0.00010600
- 2 31.602596 -0.00108600
- 3 15.621687 0.02867600
- 4 7.722059 0.00578100
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- 6 1.886877 -0.11687700
- 7 0.932714 -0.16512100
- 8 0.461056 -0.11801600
- 9 0.227908 0.10836500
- 10 0.112659 0.41475500
- 11 0.055689 0.47763300
- 12 0.027528 0.17347600
-S 1
- 1 0.215508 1.00000000
-S 1
- 1 0.088055 1.00000000
-S 1
- 1 0.035979 1.00000000
-P 12
- 1 28.231094 0.01131700
- 2 14.891993 0.08703900
- 3 7.855575 0.16268300
- 4 4.143841 0.24138600
- 5 2.185889 0.29006400
- 6 1.153064 0.25299100
- 7 0.608245 0.13309700
- 8 0.320851 0.02894100
- 9 0.169250 0.00320900
- 10 0.089280 0.00026800
- 11 0.047095 0.00025700
- 12 0.024843 -0.00003700
-P 12
- 1 28.231094 -0.00182200
- 2 14.891993 -0.01360300
- 3 7.855575 -0.02570000
- 4 4.143841 -0.03907600
- 5 2.185889 -0.04877900
- 6 1.153064 -0.04599000
- 7 0.608245 -0.03165800
- 8 0.320851 0.04917800
- 9 0.169250 0.18690900
- 10 0.089280 0.37939600
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- 12 0.024843 0.18405800
-P 1
- 1 0.610333 1.00000000
-P 1
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-P 1
- 1 0.096770 1.00000000
-D 1
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-D 1
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-D 1
- 1 0.099851 1.00000000
-F 1
- 1 0.365954 1.00000000
-F 1
- 1 0.178764 1.00000000
-G 1
- 1 0.303088 1.00000000
-
-ALUMINUM
- S 12
- 1 78.990577 -0.00048100
- 2 39.484884 0.01309500
- 3 19.737241 -0.14615300
- 4 9.866021 -0.04520600
- 5 4.931711 0.19070800
- 6 2.465206 0.45320700
- 7 1.232278 0.39882400
- 8 0.615977 0.10364800
- 9 0.307907 0.00224700
- 10 0.153913 0.00079000
- 11 0.076936 -0.00014000
- 12 0.038458 0.00006400
-S 12
- 1 78.990577 0.00002400
- 2 39.484884 -0.00262700
- 3 19.737241 0.03694800
- 4 9.866021 0.01070500
- 5 4.931711 -0.05334200
- 6 2.465206 -0.14418800
- 7 1.232278 -0.21396900
- 8 0.615977 -0.12558500
- 9 0.307907 0.19397000
- 10 0.153913 0.48467400
- 11 0.076936 0.41941400
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-
+! Obtained from
+! https://pseudopotentiallibrary.org
+
+$DATA
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SCANDIUM
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1 66.882574 0.00055300
2 33.776681 -0.00511500
3 18.185884 0.00416100
@@ -1013,9 +458,27 @@ G 1
1 0.652356 1.00000000
H 1
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TITANIUM
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1 68.910511 0.00061600
2 33.720700 -0.00750100
3 18.159676 0.01221800
@@ -1221,9 +684,27 @@ G 1
1 1.597247 1.00000000
H 1
1 0.848174 1.00000000
-
+S 1
+ 1 1.523349 1.00000000
+S 1
+ 1 1.707554 1.00000000
+P 1
+ 1 1.270037 1.00000000
+P 1
+ 1 4.415783 1.00000000
+D 1
+ 1 1.527212 1.00000000
+D 1
+ 1 2.503695 1.00000000
+F 1
+ 1 3.304687 1.00000000
+G 1
+ 1 3.520886 1.00000000
+H 1
+ 1 2.900797 1.00000000
+
VANADIUM
- S 13
+S 13
1 68.577621 0.00080400
2 34.937147 -0.01159400
3 17.939491 0.09220900
@@ -1429,9 +910,27 @@ G 1
1 3.081804 1.00000000
H 1
1 2.514905 1.00000000
-
+S 1
+ 1 0.820525 1.00000000
+S 1
+ 1 1.521457 1.00000000
+P 1
+ 1 2.371806 1.00000000
+P 1
+ 1 5.892088 1.00000000
+D 1
+ 1 2.679882 1.00000000
+D 1
+ 1 3.248775 1.00000000
+F 1
+ 1 2.371670 1.00000000
+G 1
+ 1 3.899112 1.00000000
+H 1
+ 1 4.872470 1.00000000
+
CHROMIUM
- S 13
+S 13
1 73.977737 0.00086400
2 37.684349 -0.01159500
3 19.278723 0.09046700
@@ -1637,9 +1136,27 @@ G 1
1 2.693396 1.00000000
H 1
1 1.706513 1.00000000
-
+S 1
+ 1 1.569123 1.00000000
+S 1
+ 1 2.404948 1.00000000
+P 1
+ 1 1.704263 1.00000000
+P 1
+ 1 5.834098 1.00000000
+D 1
+ 1 2.459131 1.00000000
+D 1
+ 1 3.320540 1.00000000
+F 1
+ 1 2.544401 1.00000000
+G 1
+ 1 5.007964 1.00000000
+H 1
+ 1 4.457403 1.00000000
+
MANGANESE
- S 13
+S 13
1 76.008334 0.00099300
2 39.277974 -0.01479600
3 20.405805 0.12071000
@@ -1845,9 +1362,27 @@ G 1
1 3.265719 1.00000000
H 1
1 2.093484 1.00000000
-
+S 1
+ 1 1.916448 1.00000000
+S 1
+ 1 2.807571 1.00000000
+P 1
+ 1 2.153887 1.00000000
+P 1
+ 1 7.123182 1.00000000
+D 1
+ 1 3.346946 1.00000000
+D 1
+ 1 3.910783 1.00000000
+F 1
+ 1 2.949498 1.00000000
+G 1
+ 1 5.760733 1.00000000
+H 1
+ 1 5.267512 1.00000000
+
IRON
- S 13
+S 13
1 84.322332 0.00078500
2 44.203528 -0.01278100
3 23.288963 0.10463500
@@ -2053,9 +1588,27 @@ G 1
1 3.889759 1.00000000
H 1
1 2.480792 1.00000000
-
+S 1
+ 1 1.937918 1.00000000
+S 1
+ 1 3.396351 1.00000000
+P 1
+ 1 2.405611 1.00000000
+P 1
+ 1 7.650382 1.00000000
+D 1
+ 1 3.700729 1.00000000
+D 1
+ 1 4.277366 1.00000000
+F 1
+ 1 3.362783 1.00000000
+G 1
+ 1 6.451713 1.00000000
+H 1
+ 1 6.074060 1.00000000
+
COBALT
- S 13
+S 13
1 90.663831 0.00077400
2 46.961414 -0.01131600
3 24.110274 0.10120900
@@ -2261,9 +1814,27 @@ G 1
1 4.581075 1.00000000
H 1
1 2.901601 1.00000000
-
+S 1
+ 1 2.586299 1.00000000
+S 1
+ 1 3.168493 1.00000000
+P 1
+ 1 2.724786 1.00000000
+P 1
+ 1 8.491665 1.00000000
+D 1
+ 1 4.048276 1.00000000
+D 1
+ 1 4.726625 1.00000000
+F 1
+ 1 3.823826 1.00000000
+G 1
+ 1 6.901363 1.00000000
+H 1
+ 1 6.891833 1.00000000
+
NICKEL
- S 13
+S 13
1 97.161835 0.00070900
2 51.187866 -0.01239900
3 26.996725 0.10722000
@@ -2469,9 +2040,27 @@ G 1
1 5.290163 1.00000000
H 1
1 3.361535 1.00000000
-
+S 1
+ 1 2.749235 1.00000000
+S 1
+ 1 3.424032 1.00000000
+P 1
+ 1 2.987946 1.00000000
+P 1
+ 1 9.332016 1.00000000
+D 1
+ 1 4.388587 1.00000000
+D 1
+ 1 5.303761 1.00000000
+F 1
+ 1 4.238774 1.00000000
+G 1
+ 1 7.523045 1.00000000
+H 1
+ 1 7.787971 1.00000000
+
COPPER
- S 13
+S 13
1 104.471138 0.00074100
2 55.955221 -0.01395300
3 30.553953 0.10526600
@@ -2677,9 +2266,27 @@ G 1
1 6.136209 1.00000000
H 1
1 3.867803 1.00000000
-
+S 1
+ 1 3.034502 1.00000000
+S 1
+ 1 3.688859 1.00000000
+P 1
+ 1 3.294315 1.00000000
+P 1
+ 1 10.527718 1.00000000
+D 1
+ 1 4.610790 1.00000000
+D 1
+ 1 6.028078 1.00000000
+F 1
+ 1 4.705392 1.00000000
+G 1
+ 1 7.396044 1.00000000
+H 1
+ 1 8.650303 1.00000000
+
ZINC
- S 13
+S 13
1 114.485022 0.00042900
2 61.996430 -0.01933900
3 40.117132 0.08625400
@@ -2885,5 +2492,23 @@ G 1
1 7.061991 1.00000000
H 1
1 4.405055 1.00000000
-
+S 1
+ 1 3.627705 1.00000000
+S 1
+ 1 4.596407 1.00000000
+P 1
+ 1 3.439684 1.00000000
+P 1
+ 1 10.763329 1.00000000
+D 1
+ 1 5.872018 1.00000000
+D 1
+ 1 6.223852 1.00000000
+F 1
+ 1 5.193386 1.00000000
+G 1
+ 1 7.952907 1.00000000
+H 1
+ 1 9.808424 1.00000000
+$END
diff --git a/data/basis/cc-pvtz_ecp_ncsu b/data/basis/cc-pcvtz_ecp_ccecp
similarity index 71%
rename from data/basis/cc-pvtz_ecp_ncsu
rename to data/basis/cc-pcvtz_ecp_ccecp
index 97646f97..eea1d00c 100644
--- a/data/basis/cc-pvtz_ecp_ncsu
+++ b/data/basis/cc-pcvtz_ecp_ccecp
@@ -1,693 +1,218 @@
-BORON
- S 9
-1 11.76050 -0.0036757
-2 5.150520 0.0250517
-3 2.578276 -0.1249228
-4 1.290648 -0.0662874
-5 0.646080 0.1007341
-6 0.323418 0.3375492
-7 0.161898 0.4308431
-8 0.081044 0.2486558
-9 0.040569 0.0317295
-S 1
-1 0.626026 1.000000
-S 1
-1 0.092094 1.000000
-P 9
-1 7.470701 0.0047397
-2 3.735743 0.0376009
-3 1.868068 0.0510600
-4 0.934132 0.1456587
-5 0.467115 0.2237933
-6 0.233582 0.3199467
-7 0.116803 0.2850185
-8 0.058408 0.1448808
-9 0.029207 0.0176962
-P 1
-1 0.235016 1.000000
-P 1
-1 0.082056 1.000000
-D 1
-1 0.699153 1.000000
-D 1
-1 0.207316 1.000000
-F 1
-1 0.478872 1.000000
-
-CARBON
- S 9
-1 13.073594 0.0051583
-2 6.541187 0.0603424
-3 4.573411 -0.1978471
-4 1.637494 -0.0810340
-5 0.819297 0.2321726
-6 0.409924 0.2914643
-7 0.231300 0.4336405
-8 0.102619 0.2131940
-9 0.051344 0.0049848
-S 1
-1 0.921552 1.000000
-S 1
-1 0.132800 1.000000
-P 9
-1 9.934169 0.0209076
-2 3.886955 0.0572698
-3 1.871016 0.1122682
-4 0.935757 0.2130082
-5 0.468003 0.2835815
-6 0.239473 0.3011207
-7 0.117063 0.2016934
-8 0.058547 0.0453575
-9 0.029281 0.0029775
-P 1
-1 0.376742 1.000000
-P 1
-1 0.126772 1.000000
-D 1
-1 1.141611 1.000000
-D 1
-1 0.329486 1.000000
-F 1
-1 0.773485 1.000000
-
-NITROGEN
- S 9
-1 42.693822 -0.0009357
-2 19.963207 0.0063295
-3 9.3345971 0.0105038
-4 4.9278187 -0.1653735
-5 2.040920 -0.0005352
-6 0.967080 0.2452063
-7 0.476131 0.4582128
-8 0.211443 0.3641224
-9 0.098869 0.0620406
-S 1
-1 1.202183 1.0000000
-S 1
-1 0.163243 1.0000000
-P 9
-1 18.925871 0.0073505
-2 9.225603 0.0292844
-3 4.581431 0.0652168
-4 2.300164 0.1405153
-5 1.154825 0.2328188
-6 0.582039 0.2989556
-7 0.290535 0.2802507
-8 0.145867 0.1527995
-9 0.073234 0.0355475
-P 1
-1 0.517547 1.0000000
-P 1
-1 0.170104 1.0000000
-D 1
-1 1.712416 1.0000000
-D 1
-1 0.483567 1.0000000
-F 1
-1 1.093097 1.0000000
-
-OXYGEN
- S 9
-1 54.775216 -0.0012444
-2 25.616801 0.0107330
-3 11.980245 0.0018889
-4 6.992317 -0.1742537
-5 2.620277 0.0017622
-6 1.225429 0.3161846
-7 0.577797 0.4512023
-8 0.268022 0.3121534
-9 0.125346 0.0511167
-S 1
-1 1.686633 1.0000000
-S 1
-1 0.237997 1.0000000
-P 9
-1 22.217266 0.0104866
-2 10.74755 0.0366435
-3 5.315785 0.0803674
-4 2.660761 0.1627010
-5 1.331816 0.2377791
-6 0.678626 0.2811422
-7 0.333673 0.2643189
-8 0.167017 0.1466014
-9 0.083598 0.0458145
-P 1
-1 0.600621 1.0000000
-P 1
-1 0.184696 1.0000000
-D 1
-1 2.404278 1.0000000
-D 1
-1 0.669340 1.0000000
-F 1
-1 1.423104 1.0000000
-
-SODIUM
- S 12
- 1 50.364926 -0.00144900
- 2 24.480199 -0.00059000
- 3 11.898760 -0.11881800
- 4 5.783470 -0.01085600
- 5 2.811093 0.25078300
- 6 1.366350 0.44727600
- 7 0.664123 0.34725400
- 8 0.322801 0.08065200
- 9 0.156900 0.00120800
- 10 0.076262 0.00040900
- 11 0.037068 0.00011200
- 12 0.018017 0.00007200
-S 12
- 1 50.364926 0.00021200
- 2 24.480199 0.00037900
- 3 11.898760 0.01958200
- 4 5.783470 0.00062300
- 5 2.811093 -0.04578100
- 6 1.366350 -0.08872800
- 7 0.664123 -0.11295200
- 8 0.322801 -0.10839600
- 9 0.156900 0.00990100
- 10 0.076262 0.35541800
- 11 0.037068 0.56145100
- 12 0.018017 0.19899800
-S 1
- 1 0.521238 1.00000000
-S 1
- 1 0.067262 1.00000000
-P 12
- 1 77.769943 0.00005400
- 2 42.060816 -0.00001600
- 3 22.748020 0.01257100
- 4 12.302957 0.07960100
- 5 6.653887 0.14044200
- 6 3.598664 0.21214100
- 7 1.946289 0.26179900
- 8 1.052624 0.25582000
- 9 0.569297 0.18035900
- 10 0.307897 0.07216500
- 11 0.166522 0.01066300
- 12 0.090061 0.00153800
-P 12
- 1 77.769943 -0.00065600
- 2 42.060816 0.00313700
- 3 22.748020 -0.01100400
- 4 12.302957 0.00937600
- 5 6.653887 -0.06647900
- 6 3.598664 0.05895900
- 7 1.946289 -0.22105000
- 8 1.052624 0.30349100
- 9 0.569297 -0.67170500
- 10 0.307897 1.06436000
- 11 0.166522 -1.53048900
- 12 0.090061 1.84316700
-P 1
- 1 0.083396 1.00000000
-P 1
- 1 0.036236 1.00000000
-D 1
- 1 0.669522 1.00000000
-D 1
- 1 0.089604 1.00000000
-F 1
- 1 0.134692 1.00000000
-
-MAGNESIUM
- S 12
- 1 63.931893 -0.00079400
- 2 31.602596 0.00747900
- 3 15.621687 -0.13624600
- 4 7.722059 -0.03203300
- 5 3.817142 0.21682300
- 6 1.886877 0.45136400
- 7 0.932714 0.37759900
- 8 0.461056 0.09431900
- 9 0.227908 0.00170300
- 10 0.112659 0.00048500
- 11 0.055689 -0.00015100
- 12 0.027528 0.00003100
-S 12
- 1 63.931893 0.00010600
- 2 31.602596 -0.00108600
- 3 15.621687 0.02867600
- 4 7.722059 0.00578100
- 5 3.817142 -0.05065300
- 6 1.886877 -0.11687700
- 7 0.932714 -0.16512100
- 8 0.461056 -0.11801600
- 9 0.227908 0.10836500
- 10 0.112659 0.41475500
- 11 0.055689 0.47763300
- 12 0.027528 0.17347600
-S 1
- 1 0.244655 1.00000000
-S 1
- 1 0.038921 1.00000000
-P 12
- 1 28.231094 0.01131700
- 2 14.891993 0.08703900
- 3 7.855575 0.16268300
- 4 4.143841 0.24138600
- 5 2.185889 0.29006400
- 6 1.153064 0.25299100
- 7 0.608245 0.13309700
- 8 0.320851 0.02894100
- 9 0.169250 0.00320900
- 10 0.089280 0.00026800
- 11 0.047095 0.00025700
- 12 0.024843 -0.00003700
-P 12
- 1 28.231094 -0.00182200
- 2 14.891993 -0.01360300
- 3 7.855575 -0.02570000
- 4 4.143841 -0.03907600
- 5 2.185889 -0.04877900
- 6 1.153064 -0.04599000
- 7 0.608245 -0.03165800
- 8 0.320851 0.04917800
- 9 0.169250 0.18690900
- 10 0.089280 0.37939600
- 11 0.047095 0.33543100
- 12 0.024843 0.18405800
-P 1
- 1 0.183646 1.00000000
-P 1
- 1 0.085242 1.00000000
-D 1
- 1 0.301585 1.00000000
-D 1
- 1 0.124814 1.00000000
-F 1
- 1 0.243874 1.00000000
-
-ALUMINUM
- S 12
- 1 78.990577 -0.00048100
- 2 39.484884 0.01309500
- 3 19.737241 -0.14615300
- 4 9.866021 -0.04520600
- 5 4.931711 0.19070800
- 6 2.465206 0.45320700
- 7 1.232278 0.39882400
- 8 0.615977 0.10364800
- 9 0.307907 0.00224700
- 10 0.153913 0.00079000
- 11 0.076936 -0.00014000
- 12 0.038458 0.00006400
-S 12
- 1 78.990577 0.00002400
- 2 39.484884 -0.00262700
- 3 19.737241 0.03694800
- 4 9.866021 0.01070500
- 5 4.931711 -0.05334200
- 6 2.465206 -0.14418800
- 7 1.232278 -0.21396900
- 8 0.615977 -0.12558500
- 9 0.307907 0.19397000
- 10 0.153913 0.48467400
- 11 0.076936 0.41941400
- 12 0.038458 0.11043000
-S 1
- 1 0.062744 1.00000000
-S 1
- 1 0.385867 1.00000000
-P 12
- 1 33.993368 0.01190800
- 2 17.617051 0.09748500
- 3 9.130030 0.18047400
- 4 4.731635 0.26552200
- 5 2.452168 0.30797700
- 6 1.270835 0.23506100
- 7 0.658610 0.08963100
- 8 0.341324 0.01108300
- 9 0.176891 0.00157700
- 10 0.091674 0.00000700
- 11 0.047510 0.00021500
- 12 0.024622 -0.00002200
-P 12
- 1 33.993368 -0.00218300
- 2 17.617051 -0.01736200
- 3 9.130030 -0.03229200
- 4 4.731635 -0.04981000
- 5 2.452168 -0.05992600
- 6 1.270835 -0.05255300
- 7 0.658610 0.00198900
- 8 0.341324 0.13005200
- 9 0.176891 0.28008900
- 10 0.091674 0.37433900
- 11 0.047510 0.27285700
- 12 0.024622 0.08514500
-P 1
- 1 0.043756 1.00000000
-P 1
- 1 0.286002 1.00000000
-D 1
- 1 0.109206 1.00000000
-D 1
- 1 0.327838 1.00000000
-F 1
- 1 0.254342 1.00000000
-
-SILICON
- S 12
- 1 96.651837 -0.00044000
- 2 48.652547 0.01867100
- 3 24.490692 -0.15435300
- 4 12.328111 -0.05773800
- 5 6.205717 0.16808700
- 6 3.123831 0.45342800
- 7 1.572472 0.41767500
- 8 0.791550 0.11190100
- 9 0.398450 0.00333700
- 10 0.200572 0.00099500
- 11 0.100964 -0.00003800
- 12 0.050823 0.00006900
-S 12
- 1 96.651837 -0.00000400
- 2 48.652547 -0.00442100
- 3 24.490692 0.04336200
- 4 12.328111 0.01585300
- 5 6.205717 -0.05170600
- 6 3.123831 -0.16289500
- 7 1.572472 -0.25021800
- 8 0.791550 -0.12421600
- 9 0.398450 0.24632500
- 10 0.200572 0.50589900
- 11 0.100964 0.38631400
- 12 0.050823 0.08770100
-S 1
- 1 0.547336 1.00000000
-S 1
- 1 0.088480 1.00000000
-P 12
- 1 40.315996 0.01293800
- 2 21.171265 0.09812900
- 3 11.117733 0.17932400
- 4 5.838290 0.26388600
- 5 3.065879 0.30927200
- 6 1.609995 0.23274800
- 7 0.845462 0.08590000
- 8 0.443980 0.01026000
- 9 0.233149 0.00156000
- 10 0.122434 -0.00000300
- 11 0.064294 0.00023200
- 12 0.033763 -0.00002300
-P 12
- 1 40.315996 0.00283300
- 2 21.171265 0.02086900
- 3 11.117733 0.03823600
- 4 5.838290 0.05967900
- 5 3.065879 0.07277600
- 6 1.609995 0.06112900
- 7 0.845462 -0.01677600
- 8 0.443980 -0.17225900
- 9 0.233149 -0.32119600
- 10 0.122434 -0.36282800
- 11 0.064294 -0.22078900
- 12 0.033763 -0.05515200
-P 1
- 1 0.443733 1.00000000
-P 1
- 1 0.067145 1.00000000
-D 1
- 1 0.473506 1.00000000
-D 1
- 1 0.157898 1.00000000
-F 1
- 1 0.345983 1.00000000
-
-PHOSPHORUS
- S 12
- 1 269.443884 0.00005500
- 2 127.601401 -0.00062400
- 3 60.428603 0.01940000
- 4 28.617367 -0.16550900
- 5 13.552418 -0.05426500
- 6 6.418062 0.25444000
- 7 3.039422 0.54966100
- 8 1.439389 0.32228500
- 9 0.681656 0.02663200
- 10 0.322814 0.00420300
- 11 0.152876 -0.00123300
- 12 0.072398 0.00049700
-S 12
- 1 269.443884 0.00001800
- 2 127.601401 -0.00002600
- 3 60.428603 -0.00493300
- 4 28.617367 0.05012000
- 5 13.552418 0.01580100
- 6 6.418062 -0.08446300
- 7 3.039422 -0.24674200
- 8 1.439389 -0.27632600
- 9 0.681656 0.10027400
- 10 0.322814 0.51720100
- 11 0.152876 0.47975800
- 12 0.072398 0.12409900
-S 1
- 1 0.115599 1.00000000
-S 1
- 1 0.725938 1.00000000
-P 12
- 1 48.154282 0.01288400
- 2 25.406431 0.09709500
- 3 13.404555 0.17821500
- 4 7.072308 0.26596400
- 5 3.731384 0.31293300
- 6 1.968696 0.23068600
- 7 1.038693 0.08048900
- 8 0.548020 0.00908500
- 9 0.289138 0.00124800
- 10 0.152550 -0.00006600
- 11 0.080486 0.00012900
- 12 0.042465 -0.00002900
-P 12
- 1 48.154282 -0.00315200
- 2 25.406431 -0.02300600
- 3 13.404555 -0.04239800
- 4 7.072308 -0.06747700
- 5 3.731384 -0.08295200
- 6 1.968696 -0.06602600
- 7 1.038693 0.03446800
- 8 0.548020 0.20901800
- 9 0.289138 0.34717900
- 10 0.152550 0.34480600
- 11 0.080486 0.18173100
- 12 0.042465 0.03664900
-P 1
- 1 0.093233 1.00000000
-P 1
- 1 0.625438 1.00000000
-D 1
- 1 0.214392 1.00000000
-D 1
- 1 0.643126 1.00000000
-F 1
- 1 0.457026 1.00000000
-
-SULFUR
- S 12
- 1 306.317903 0.00006400
- 2 146.602801 -0.00078500
- 3 70.163647 0.02247100
- 4 33.580104 -0.16987100
- 5 16.071334 -0.06189700
- 6 7.691691 0.24003900
- 7 3.681219 0.55164900
- 8 1.761820 0.33438600
- 9 0.843202 0.03132300
- 10 0.403554 0.00443600
- 11 0.193140 -0.00101500
- 12 0.092436 0.00050700
-S 12
- 1 306.317903 0.00002100
- 2 146.602801 -0.00000400
- 3 70.163647 -0.00611900
- 4 33.580104 0.05447100
- 5 16.071334 0.01934400
- 6 7.691691 -0.08383900
- 7 3.681219 -0.26532200
- 8 1.761820 -0.29306500
- 9 0.843202 0.11373000
- 10 0.403554 0.52928200
- 11 0.193140 0.46625400
- 12 0.092436 0.12580000
-S 1
- 1 0.898845 1.00000000
-S 1
- 1 0.146364 1.00000000
-P 12
- 1 55.148271 0.01344700
- 2 29.056588 0.10167000
- 3 15.309371 0.18519200
- 4 8.066220 0.27583600
- 5 4.249940 0.31707300
- 6 2.239213 0.21706600
- 7 1.179799 0.06576500
- 8 0.621614 0.00651700
- 9 0.327517 0.00111100
- 10 0.172562 0.00022200
- 11 0.090920 0.00018100
- 12 0.047904 0.00000800
-P 12
- 1 55.148271 0.00354200
- 2 29.056588 0.02579700
- 3 15.309371 0.04726000
- 4 8.066220 0.07559400
- 5 4.249940 0.09198000
- 6 2.239213 0.06206700
- 7 1.179799 -0.07125300
- 8 0.621614 -0.25020600
- 9 0.327517 -0.34929500
- 10 0.172562 -0.31270000
- 11 0.090920 -0.15589800
- 12 0.047904 -0.03041800
-P 1
- 1 0.801169 1.00000000
-P 1
- 1 0.110470 1.00000000
-D 1
- 1 0.812301 1.00000000
-D 1
- 1 0.268088 1.00000000
-F 1
- 1 0.555565 1.00000000
-
-CHLORINE
- S 12
- 1 352.930099 0.00004300
- 2 170.036562 -0.00070500
- 3 81.921130 0.02320900
- 4 39.468403 -0.16508500
- 5 19.015299 -0.07748000
- 6 9.161293 0.22554400
- 7 4.413777 0.55280100
- 8 2.126493 0.34903400
- 9 1.024513 0.03580300
- 10 0.493596 0.00503900
- 11 0.237807 -0.00097200
- 12 0.114572 0.00056000
-S 12
- 1 352.930099 0.00002300
- 2 170.036562 -0.00000300
- 3 81.921130 -0.00674800
- 4 39.468403 0.05565800
- 5 19.015299 0.02530900
- 6 9.161293 -0.08184000
- 7 4.413777 -0.27845300
- 8 2.126493 -0.30879400
- 9 1.024513 0.12058100
- 10 0.493596 0.53571000
- 11 0.237807 0.45994000
- 12 0.114572 0.12829700
-S 1
- 1 1.100988 1.00000000
-S 1
- 1 0.182106 1.00000000
-P 12
- 1 68.625610 0.01202900
- 2 36.209284 0.09154900
- 3 19.105291 0.17381300
- 4 10.080623 0.26931700
- 5 5.318891 0.32161200
- 6 2.806434 0.23090800
- 7 1.480773 0.07383400
- 8 0.781308 0.00805700
- 9 0.412246 0.00134600
- 10 0.217515 0.00047500
- 11 0.114769 0.00028000
- 12 0.060556 0.00004200
-P 12
- 1 68.625610 0.00335700
- 2 36.209284 0.02463200
- 3 19.105291 0.04722600
- 4 10.080623 0.07816200
- 5 5.318891 0.09893200
- 6 2.806434 0.06953700
- 7 1.480773 -0.07160700
- 8 0.781308 -0.25448800
- 9 0.412246 -0.34548500
- 10 0.217515 -0.30802000
- 11 0.114769 -0.15890900
- 12 0.060556 -0.03618100
-P 1
- 1 1.026717 1.00000000
-P 1
- 1 0.138738 1.00000000
-D 1
- 1 1.014724 1.00000000
-D 1
- 1 0.332648 1.00000000
-F 1
- 1 0.702236 1.00000000
-
-ARGON
- S 12
- 1 400.805381 0.00009200
- 2 194.251428 -0.00125400
- 3 94.144487 0.02887900
- 4 45.627384 -0.17710600
- 5 22.113437 -0.07716500
- 6 10.717338 0.21018700
- 7 5.194187 0.55436900
- 8 2.517377 0.35907000
- 9 1.220054 0.04076900
- 10 0.591302 0.00508700
- 11 0.286576 -0.00064400
- 12 0.138890 0.00053300
-S 12
- 1 400.805381 0.00001900
- 2 194.251428 0.00011400
- 3 94.144487 -0.00869300
- 4 45.627384 0.06117500
- 5 22.113437 0.02679200
- 6 10.717338 -0.07778000
- 7 5.194187 -0.29074700
- 8 2.517377 -0.32003600
- 9 1.220054 0.12393300
- 10 0.591302 0.53916300
- 11 0.286576 0.45626000
- 12 0.138890 0.13189200
-S 1
- 1 1.313766 1.00000000
-S 1
- 1 0.221075 1.00000000
-P 12
- 1 71.845693 0.01423900
- 2 38.318786 0.10317800
- 3 20.437263 0.18518400
- 4 10.900182 0.27635700
- 5 5.813595 0.31813000
- 6 3.100671 0.21149400
- 7 1.653738 0.06192600
- 8 0.882019 0.00582100
- 9 0.470423 0.00083800
- 10 0.250899 -0.00004700
- 11 0.133817 0.00007700
- 12 0.071371 -0.00001800
-P 12
- 1 71.845693 0.00414500
- 2 38.318786 0.02880000
- 3 20.437263 0.05191600
- 4 10.900182 0.08435600
- 5 5.813595 0.10330300
- 6 3.100671 0.05976300
- 7 1.653738 -0.09852400
- 8 0.882019 -0.27287100
- 9 0.470423 -0.34211200
- 10 0.250899 -0.28931700
- 11 0.133817 -0.14332900
- 12 0.071371 -0.03249500
-P 1
- 1 1.273346 1.00000000
-P 1
- 1 0.171614 1.00000000
-D 1
- 1 1.242323 1.00000000
-D 1
- 1 0.404943 1.00000000
-F 1
- 1 0.885752 1.00000000
-
+! Obtained from
+! https://pseudopotentiallibrary.org
+
+$DATA
+
+POTASSIUM
+S 13
+ 1 33.190598 0.00093460
+ 2 17.266513 -0.01746080
+ 3 8.982438 0.15299840
+ 4 4.672871 -0.34050680
+ 5 2.430935 -0.22863440
+ 6 1.264628 0.22672980
+ 7 0.657889 0.54910420
+ 8 0.342249 0.42310450
+ 9 0.178046 0.09104080
+ 10 0.092623 0.00345520
+ 11 0.048185 -0.00028370
+ 12 0.025067 0.00055460
+ 13 0.013040 0.00000310
+S 13
+ 1 33.190598 -0.00013550
+ 2 17.266513 0.00327580
+ 3 8.982438 -0.03127550
+ 4 4.672871 0.07304500
+ 5 2.430935 0.04905170
+ 6 1.264628 -0.05320270
+ 7 0.657889 -0.13678160
+ 8 0.342249 -0.16629980
+ 9 0.178046 -0.15469740
+ 10 0.092623 0.00178980
+ 11 0.048185 0.40887000
+ 12 0.025067 0.56715150
+ 13 0.013040 0.18420760
+P 12
+ 1 25.955983 0.00005310
+ 2 12.863527 0.00359740
+ 3 6.375036 -0.04058580
+ 4 3.159405 -0.04220760
+ 5 1.565770 0.20965770
+ 6 0.775980 0.39509450
+ 7 0.384568 0.37504360
+ 8 0.190588 0.15682480
+ 9 0.094453 0.01966940
+ 10 0.046810 0.00125380
+ 11 0.023199 0.00029050
+ 12 0.011497 -0.00000980
+P 12
+ 1 25.955983 -0.00001130
+ 2 12.863527 -0.00050130
+ 3 6.375036 0.00601080
+ 4 3.159405 0.00570550
+ 5 1.565770 -0.03288980
+ 6 0.775980 -0.05912520
+ 7 0.384568 -0.06798030
+ 8 0.190588 -0.04852530
+ 9 0.094453 0.02182800
+ 10 0.046810 0.27827650
+ 11 0.023199 0.48640440
+ 12 0.011497 0.31832720
+D 11
+ 1 25.002828 0.00002860
+ 2 10.959775 -0.00030190
+ 3 4.804124 0.00482980
+ 4 2.105846 0.01402200
+ 5 0.923080 0.02589140
+ 6 0.404624 0.03605440
+ 7 0.177364 0.04862730
+ 8 0.077746 0.10242950
+ 9 0.034079 0.28114010
+ 10 0.014938 0.51238900
+ 11 0.006548 0.25265610
+S 1
+ 1 1.308177 1.00000000
+S 1
+ 1 0.824788 1.00000000
+S 1
+ 1 0.520018 1.00000000
+S 1
+ 1 0.065911 1.00000000
+S 1
+ 1 0.031297 1.00000000
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+ 1 0.014861 1.00000000
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+ 1 1.784995 1.00000000
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+ 1 0.787254 1.00000000
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+ 1 0.347210 1.00000000
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+ 1 0.065260 1.00000000
+P 1
+ 1 0.028736 1.00000000
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+ 1 1.794937 1.00000000
+D 1
+ 1 0.589584 1.00000000
+D 1
+ 1 0.067129 1.00000000
+D 1
+ 1 0.011669 1.00000000
+F 1
+ 1 1.176422 1.00000000
+F 1
+ 1 0.070437 1.00000000
+
+CALCIUM
+S 13
+ 1 38.909972 0.00094450
+ 2 20.573489 -0.01770900
+ 3 10.878148 0.14349340
+ 4 5.751777 -0.28035140
+ 5 3.041228 -0.28847700
+ 6 1.608037 0.17248640
+ 7 0.850243 0.55290080
+ 8 0.449563 0.46769880
+ 9 0.237704 0.09929150
+ 10 0.125685 0.00665130
+ 11 0.066456 -0.00192570
+ 12 0.035138 0.00096120
+ 13 0.018579 -0.00024390
+S 13
+ 1 38.909972 -0.00018310
+ 2 20.573489 0.00425520
+ 3 10.878148 -0.03727720
+ 4 5.751777 0.07704740
+ 5 3.041228 0.07822310
+ 6 1.608037 -0.05175260
+ 7 0.850243 -0.17462310
+ 8 0.449563 -0.25326320
+ 9 0.237704 -0.16061050
+ 10 0.125685 0.12654760
+ 11 0.066456 0.46487670
+ 12 0.035138 0.47840060
+ 13 0.018579 0.15642960
+P 12
+ 1 31.519451 -0.00013110
+ 2 15.831494 0.00581110
+ 3 7.951795 -0.04461000
+ 4 3.994003 -0.04239180
+ 5 2.006096 0.18028850
+ 6 1.007616 0.40747440
+ 7 0.506102 0.38646720
+ 8 0.254203 0.15452190
+ 9 0.127681 0.01706770
+ 10 0.064131 0.00315970
+ 11 0.032211 -0.00022470
+ 12 0.016179 0.00016830
+P 12
+ 1 31.519451 0.00002060
+ 2 15.831494 -0.00124550
+ 3 7.951795 0.01011140
+ 4 3.994003 0.00894270
+ 5 2.006096 -0.04458680
+ 6 1.007616 -0.09627520
+ 7 0.506102 -0.11300730
+ 8 0.254203 -0.06533320
+ 9 0.127681 0.14680910
+ 10 0.064131 0.44119800
+ 11 0.032211 0.42763180
+ 12 0.016179 0.12519670
+D 11
+ 1 28.997930 0.00227830
+ 2 13.712713 0.01197270
+ 3 6.484549 0.02273230
+ 4 3.066452 0.06997740
+ 5 1.450082 0.12588700
+ 6 0.685723 0.17597110
+ 7 0.324269 0.20962750
+ 8 0.153342 0.25661550
+ 9 0.072513 0.28874140
+ 10 0.034291 0.22477940
+ 11 0.016216 0.08294810
+S 1
+ 1 1.633930 1.00000000
+S 1
+ 1 0.957624 1.00000000
+S 1
+ 1 0.561250 1.00000000
+S 1
+ 1 0.090426 1.00000000
+S 1
+ 1 0.042935 1.00000000
+S 1
+ 1 0.019981 1.00000000
+P 1
+ 1 2.317268 1.00000000
+P 1
+ 1 1.045363 1.00000000
+P 1
+ 1 0.471583 1.00000000
+P 1
+ 1 0.125510 1.00000000
+P 1
+ 1 0.053549 1.00000000
+P 1
+ 1 0.022081 1.00000000
+D 1
+ 1 1.277696 1.00000000
+D 1
+ 1 0.475378 1.00000000
+D 1
+ 1 0.127163 1.00000000
+D 1
+ 1 0.038262 1.00000000
+F 1
+ 1 1.454974 1.00000000
+F 1
+ 1 0.136800 1.00000000
+
SCANDIUM
- S 13
+S 13
1 66.882574 0.00055300
2 33.776681 -0.00511500
3 18.185884 0.00416100
@@ -847,9 +372,25 @@ F 1
1 0.742579 1.00000000
G 1
1 0.413265 1.00000000
-
+S 1
+ 1 0.693020 1.00000000
+S 1
+ 1 2.017719 1.00000000
+P 1
+ 1 0.772305 1.00000000
+P 1
+ 1 3.139671 1.00000000
+D 1
+ 1 0.858283 1.00000000
+D 1
+ 1 1.676449 1.00000000
+F 1
+ 1 2.198729 1.00000000
+G 1
+ 1 2.006030 1.00000000
+
TITANIUM
- S 13
+S 13
1 68.910511 0.00061600
2 33.720700 -0.00750100
3 18.159676 0.01221800
@@ -1009,9 +550,25 @@ F 1
1 1.269061 1.00000000
G 1
1 0.707265 1.00000000
-
+S 1
+ 1 0.790662 1.00000000
+S 1
+ 1 2.191541 1.00000000
+P 1
+ 1 0.902705 1.00000000
+P 1
+ 1 3.650546 1.00000000
+D 1
+ 1 2.318162 1.00000000
+D 1
+ 1 5.672148 1.00000000
+F 1
+ 1 3.186116 1.00000000
+G 1
+ 1 2.521341 1.00000000
+
VANADIUM
- S 13
+S 13
1 68.577621 0.00080400
2 34.937147 -0.01159400
3 17.939491 0.09220900
@@ -1171,9 +728,25 @@ F 1
1 2.328788 1.00000000
G 1
1 1.977796 1.00000000
-
+S 1
+ 1 0.500174 1.00000000
+S 1
+ 1 1.490795 1.00000000
+P 1
+ 1 1.552979 1.00000000
+P 1
+ 1 4.879132 1.00000000
+D 1
+ 1 1.563648 1.00000000
+D 1
+ 1 2.740176 1.00000000
+F 1
+ 1 4.698117 1.00000000
+G 1
+ 1 4.370840 1.00000000
+
CHROMIUM
- S 13
+S 13
1 73.977737 0.00086400
2 37.684349 -0.01159500
3 19.278723 0.09046700
@@ -1333,9 +906,25 @@ F 1
1 2.345290 1.00000000
G 1
1 1.422099 1.00000000
-
+S 1
+ 1 1.024744 1.00000000
+S 1
+ 1 2.833892 1.00000000
+P 1
+ 1 1.196915 1.00000000
+P 1
+ 1 4.766939 1.00000000
+D 1
+ 1 1.632674 1.00000000
+D 1
+ 1 2.942314 1.00000000
+F 1
+ 1 5.326814 1.00000000
+G 1
+ 1 3.919920 1.00000000
+
MANGANESE
- S 13
+S 13
1 76.008334 0.00099300
2 39.277974 -0.01479600
3 20.405805 0.12071000
@@ -1495,9 +1084,25 @@ F 1
1 2.824255 1.00000000
G 1
1 1.740920 1.00000000
-
+S 1
+ 1 1.199951 1.00000000
+S 1
+ 1 3.121964 1.00000000
+P 1
+ 1 1.467265 1.00000000
+P 1
+ 1 5.604722 1.00000000
+D 1
+ 1 1.999257 1.00000000
+D 1
+ 1 3.454746 1.00000000
+F 1
+ 1 6.309190 1.00000000
+G 1
+ 1 4.628708 1.00000000
+
IRON
- S 13
+S 13
1 84.322332 0.00078500
2 44.203528 -0.01278100
3 23.288963 0.10463500
@@ -1657,9 +1262,25 @@ F 1
1 3.385699 1.00000000
G 1
1 2.137024 1.00000000
-
+S 1
+ 1 1.360370 1.00000000
+S 1
+ 1 3.337166 1.00000000
+P 1
+ 1 1.604522 1.00000000
+P 1
+ 1 6.253507 1.00000000
+D 1
+ 1 2.185217 1.00000000
+D 1
+ 1 3.894144 1.00000000
+F 1
+ 1 7.308585 1.00000000
+G 1
+ 1 5.501497 1.00000000
+
COBALT
- S 13
+S 13
1 90.663831 0.00077400
2 46.961414 -0.01131600
3 24.110274 0.10120900
@@ -1819,9 +1440,25 @@ F 1
1 3.957052 1.00000000
G 1
1 2.525364 1.00000000
-
+S 1
+ 1 1.447389 1.00000000
+S 1
+ 1 3.880139 1.00000000
+P 1
+ 1 1.784890 1.00000000
+P 1
+ 1 6.847001 1.00000000
+D 1
+ 1 2.363138 1.00000000
+D 1
+ 1 4.221080 1.00000000
+F 1
+ 1 8.206890 1.00000000
+G 1
+ 1 6.296469 1.00000000
+
NICKEL
- S 13
+S 13
1 97.161835 0.00070900
2 51.187866 -0.01239900
3 26.996725 0.10722000
@@ -1981,9 +1618,25 @@ F 1
1 4.588601 1.00000000
G 1
1 2.896680 1.00000000
-
+S 1
+ 1 1.554348 1.00000000
+S 1
+ 1 4.246101 1.00000000
+P 1
+ 1 1.939264 1.00000000
+P 1
+ 1 7.600387 1.00000000
+D 1
+ 1 2.566254 1.00000000
+D 1
+ 1 4.627077 1.00000000
+F 1
+ 1 9.190898 1.00000000
+G 1
+ 1 7.108284 1.00000000
+
COPPER
- S 13
+S 13
1 104.471138 0.00074100
2 55.955221 -0.01395300
3 30.553953 0.10526600
@@ -2143,9 +1796,25 @@ F 1
1 5.230236 1.00000000
G 1
1 3.445758 1.00000000
-
+S 1
+ 1 1.753253 1.00000000
+S 1
+ 1 4.527313 1.00000000
+P 1
+ 1 2.153325 1.00000000
+P 1
+ 1 8.444453 1.00000000
+D 1
+ 1 2.849045 1.00000000
+D 1
+ 1 5.133828 1.00000000
+F 1
+ 1 10.218472 1.00000000
+G 1
+ 1 8.017573 1.00000000
+
ZINC
- S 13
+S 13
1 114.485022 0.00042900
2 61.996430 -0.01933900
3 40.117132 0.08625400
@@ -2305,5 +1974,21 @@ F 1
1 6.000349 1.00000000
G 1
1 4.099533 1.00000000
-
+S 1
+ 1 2.070009 1.00000000
+S 1
+ 1 4.949808 1.00000000
+P 1
+ 1 2.419925 1.00000000
+P 1
+ 1 9.481024 1.00000000
+D 1
+ 1 3.443296 1.00000000
+D 1
+ 1 6.122191 1.00000000
+F 1
+ 1 11.180611 1.00000000
+G 1
+ 1 9.295253 1.00000000
+$END
diff --git a/data/basis/cc-pv5z_ecp_bfd b/data/basis/cc-pv5z_ecp_bfd
new file mode 100644
index 00000000..a19ce9d8
--- /dev/null
+++ b/data/basis/cc-pv5z_ecp_bfd
@@ -0,0 +1,1019 @@
+ALUMINUM
+s 9 1.00
+1 0.045518 0.206193
+2 0.100308 0.559887
+3 0.221051 0.407852
+4 0.487132 -0.041098
+5 1.073500 -0.238652
+6 2.365686 0.038132
+7 5.213294 -0.003935
+8 11.488606 0.000470
+9 25.317597 -0.000014
+s 1 1.00
+1 0.056415 1.000000
+s 1 1.00
+1 0.155063 1.000000
+s 1 1.00
+1 0.332041 1.000000
+s 1 1.00
+1 0.725343 1.000000
+p 9 1.00
+1 0.014848 0.009932
+2 0.030967 0.160212
+3 0.064586 0.389171
+4 0.134700 0.373235
+5 0.280932 0.195800
+6 0.585913 0.022947
+7 1.221985 -0.053293
+8 2.548578 0.004846
+9 5.315330 -0.000726
+p 1 1.00
+1 0.033949 1.000000
+p 1 1.00
+1 0.083154 1.000000
+p 1 1.00
+1 0.251360 1.000000
+p 1 1.00
+1 0.314422 1.000000
+d 1 1.00
+1 0.088651 1.000000
+d 1 1.00
+1 0.241216 1.000000
+d 1 1.00
+1 0.575129 1.000000
+d 1 1.00
+1 0.989127 1.000000
+f 1 1.00
+1 0.148598 1.000000
+f 1 1.00
+1 0.374850 1.000000
+f 1 1.00
+1 0.781006 1.000000
+g 1 1.00
+1 0.259548 1.000000
+g 1 1.00
+1 0.561381 1.000000
+h 1 1.00
+1 0.328731 1.000000
+
+ARSENIC
+s 9 1.00
+1 0.147347 0.155473
+2 0.312164 0.494617
+3 0.661339 0.526705
+4 1.401090 0.021986
+5 2.968301 -0.338533
+6 6.288539 0.056023
+7 13.322677 -0.000115
+8 28.224956 -0.000595
+9 59.796402 0.000127
+s 1 1.00
+1 0.189594 1.000000
+s 1 1.00
+1 0.778040 1.000000
+s 1 1.00
+1 0.971266 1.000000
+s 1 1.00
+1 1.979612 1.000000
+p 9 1.00
+1 0.090580 0.079101
+2 0.188085 0.260718
+3 0.390548 0.395065
+4 0.810953 0.334954
+5 1.683902 0.107462
+6 3.496535 -0.073657
+7 7.260371 -0.001407
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diff --git a/data/basis/cc-pv5z_ecp_ccecp b/data/basis/cc-pv5z_ecp_ccecp
new file mode 100644
index 00000000..63bc9210
--- /dev/null
+++ b/data/basis/cc-pv5z_ecp_ccecp
@@ -0,0 +1,4156 @@
+! Obtained from
+! https://pseudopotentiallibrary.org
+
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+ 1 1.023572 1.00000000
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+ 1 0.454585 1.00000000
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+ 1 0.837913 1.00000000
+
+KRYPTON
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+
+SODIUM
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+
+MAGNESIUM
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+ 2 22.892200 -0.00007900
+ 3 10.134207 0.00038800
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+ 5 1.986068 0.04709800
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+ 8 0.155882 -0.00661900
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+ 1 0.241489 1.00000000
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+G 1
+ 1 0.239979 1.00000000
+G 1
+ 1 0.443952 1.00000000
+H 1
+ 1 0.374983 1.00000000
+
+$END
diff --git a/data/basis/cc-pvdz_ecp_ncsu b/data/basis/cc-pvdz_ecp_ccecp
similarity index 67%
rename from data/basis/cc-pvdz_ecp_ncsu
rename to data/basis/cc-pvdz_ecp_ccecp
index 8d35e8d2..0561d479 100644
--- a/data/basis/cc-pvdz_ecp_ncsu
+++ b/data/basis/cc-pvdz_ecp_ccecp
@@ -1,13 +1,106 @@
+! Obtained from
+! https://pseudopotentiallibrary.org
+
+$DATA
+
+HYDROGEN
+S 8
+ 1 23.843185 0.00411490
+ 2 10.212443 0.01046440
+ 3 4.374164 0.02801110
+ 4 1.873529 0.07588620
+ 5 0.802465 0.18210620
+ 6 0.343709 0.34852140
+ 7 0.147217 0.37823130
+ 8 0.063055 0.11642410
+S 1
+ 1 0.139013 1.00000000
+P 1
+ 1 0.740212 1.00000000
+
+HELIUM
+S 8
+ 1 39.320931 0.01006570
+ 2 17.174528 0.02487620
+ 3 7.501461 0.05825370
+ 4 3.276475 0.13445960
+ 5 1.431093 0.24431180
+ 6 0.625070 0.34250610
+ 7 0.273017 0.28264700
+ 8 0.119248 0.07392530
+S 1
+ 1 0.320560 1.00000000
+P 1
+ 1 1.272523 1.00000000
+
+LITHIUM
+S 10
+ 1 16.001258 0.00004340
+ 2 7.583113 -0.00075310
+ 3 3.593693 -0.00025190
+ 4 1.703077 0.01696740
+ 5 0.807101 -0.09099210
+ 6 0.382491 -0.08931550
+ 7 0.181265 0.02941550
+ 8 0.085903 0.36440200
+ 9 0.040710 0.55049730
+ 10 0.019293 0.17444120
+P 10
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+ 2 3.451199 0.00129490
+ 3 1.700353 0.00701150
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+ 6 0.203351 0.09650420
+ 7 0.100188 0.22110130
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+S 1
+ 1 0.103721 1.00000000
+P 1
+ 1 0.070391 1.00000000
+D 1
+ 1 0.110720 1.00000000
+
+BERYLLIUM
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+ 2 7.367361 -0.00037700
+ 3 3.399626 0.02406900
+ 4 1.568738 -0.11198900
+ 5 0.723885 -0.07644200
+ 6 0.334032 0.13574400
+ 7 0.154137 0.41851500
+ 8 0.071126 0.46292400
+ 9 0.032821 0.12826600
+P 9
+ 1 16.554942 0.00034100
+ 2 7.526050 0.00322800
+ 3 3.421421 0.01766000
+ 4 1.555414 0.03866400
+ 5 0.707108 0.09863900
+ 6 0.321458 0.23125900
+ 7 0.146138 0.38710900
+ 8 0.066436 0.33944800
+ 9 0.030203 0.08910200
+S 1
+ 1 0.213567 1.00000000
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+ 1 0.261244 1.00000000
+D 1
+ 1 0.227966 1.00000000
+
BORON
- S 9
+S 9
1 11.76050 -0.0036757
-2 5.150520 0.0250517
+2 5.150520 0.0250517
3 2.578276 -0.1249228
4 1.290648 -0.0662874
5 0.646080 0.1007341
-6 0.323418 0.3375492
+6 0.323418 0.3375492
7 0.161898 0.4308431
-8 0.081044 0.2486558
+8 0.081044 0.2486558
9 0.040569 0.0317295
S 1
1 0.082513 1.000000
@@ -25,9 +118,9 @@ P 1
1 0.086803 1.000000
D 1
1 0.349879 1.000000
-
+
CARBON
- S 9
+S 9
1 13.073594 0.0051583
2 6.541187 0.0603424
3 4.573411 -0.1978471
@@ -53,9 +146,9 @@ P 1
1 0.149161 1.000000
D 1
1 0.561160 1.000000
-
+
NITROGEN
- S 9
+S 9
1 42.693822 -0.0009357
2 19.963207 0.0063295
3 9.3345971 0.0105038
@@ -81,9 +174,9 @@ P 1
1 0.223042 1.0000000
D 1
1 0.832058 1.0000000
-
+
OXYGEN
- S 9
+S 9
1 54.775216 -0.0012444
2 25.616801 0.0107330
3 11.980245 0.0018889
@@ -109,489 +202,426 @@ P 1
1 0.267865 1.0000000
D 1
1 1.232753 1.0000000
-
-SODIUM
- S 12
- 1 50.364926 -0.00144900
- 2 24.480199 -0.00059000
- 3 11.898760 -0.11881800
- 4 5.783470 -0.01085600
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- 6 1.366350 0.44727600
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-D 1
- 1 0.196017 1.00000000
-
+
+FLUORINE
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ALUMINUM
- S 12
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- 2 39.484884 0.01309500
- 3 19.737241 -0.14615300
- 4 9.866021 -0.04520600
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S 1
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-P 12
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-P 12
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P 1
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D 1
- 1 0.189387 1.00000000
-
+ 1 0.192882 1.000000
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SILICON
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S 1
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-P 12
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-P 12
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PHOSPHORUS
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P 1
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SULFUR
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P 1
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D 1
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CHLORINE
- S 12
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S 1
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D 1
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ARGON
- S 12
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S 1
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P 1
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D 1
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SCANDIUM
- S 13
+S 13
1 66.882574 0.00055300
2 33.776681 -0.00511500
3 18.185884 0.00416100
@@ -707,9 +737,9 @@ D 1
1 0.021542 1.00000000
F 1
1 0.280673 1.00000000
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TITANIUM
- S 13
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1 68.910511 0.00061600
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3 18.159676 0.01221800
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1 0.028570 1.00000000
F 1
1 0.499717 1.00000000
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VANADIUM
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@@ -943,9 +973,9 @@ D 1
1 0.058959 1.00000000
F 1
1 1.138450 1.00000000
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CHROMIUM
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1 0.054339 1.00000000
F 1
1 1.112997 1.00000000
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MANGANESE
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1 0.076511 1.00000000
F 1
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IRON
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1 0.086794 1.00000000
F 1
1 1.696126 1.00000000
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COBALT
- S 13
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1 90.663831 0.00077400
2 46.961414 -0.01131600
3 24.110274 0.10120900
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1 0.087891 1.00000000
F 1
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-NI
- S 13
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1 0.093358 1.00000000
F 1
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COPPER
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F 1
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ZINC
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1 0.133879 1.00000000
F 1
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diff --git a/data/basis/cc-pvqz_ecp_ccecp b/data/basis/cc-pvqz_ecp_ccecp
new file mode 100644
index 00000000..407577b0
--- /dev/null
+++ b/data/basis/cc-pvqz_ecp_ccecp
@@ -0,0 +1,3370 @@
+! Obtained from
+! https://pseudopotentiallibrary.org
+
+$DATA
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+$END
diff --git a/data/basis/cc-pvtz_ecp_ccecp b/data/basis/cc-pvtz_ecp_ccecp
new file mode 100644
index 00000000..5444de91
--- /dev/null
+++ b/data/basis/cc-pvtz_ecp_ccecp
@@ -0,0 +1,2654 @@
+! Obtained from
+! https://pseudopotentiallibrary.org
+
+$DATA
+
+HYDROGEN
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+
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+
+MAGNESIUM
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+ 1 0.122209 1.00000000
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+ 1 0.286399 1.00000000
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+ 1 0.250810 1.00000000
+
+$END
diff --git a/data/pseudo/ccecp b/data/pseudo/ccecp
new file mode 100644
index 00000000..d7b5f76a
--- /dev/null
+++ b/data/pseudo/ccecp
@@ -0,0 +1,433 @@
+H GEN 0 1
+3
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+-10.85192405303825 2 21.77696655044365
+1
+0.00000000000000 2 1.000000000000000
+
+He GEN 0 1
+3
+2.000000 1 32.000000
+64.00000 3 32.000000
+-27.70084 2 33.713355
+1
+0.000000 2 1.0000000
+
+Li GEN 2 1
+3
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+-1.24272969818004 2 1.80605426846072
+1
+6.75286789026804 2 1.33024777689591
+
+Be GEN 2 1
+4
+2 1 17.94900205362972
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+-12.77499846818315 2 20.13800265282147
+-2.96001382478467 2 4.333170937885760
+1
+12.66391859014478 2 2.487403700772570
+
+B GEN 2 1
+3
+ 3.00000 1 31.49298
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+-9.74800 2 8.64669
+1
+ 20.74800 2 4.06246
+
+C GEN 2 1
+3
+ 4.00000 1 14.43502
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+-25.81955 2 7.38188
+1
+52.13345 2 7.76079
+
+N GEN 2 1
+6
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+
+O GEN 2 1
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+1
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+
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+1
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+Ne GEN 2 1
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+-70.27885884380557 2 16.08073529218220
+1
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+
+Na GEN 10 2
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+ -2.083137 2 1.549498
+2
+ 6.234064 2 5.377666
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+ 3.232724 2 1.379949
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+
+Mg GEN 10 2
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+-17.108313 2 2.547408
+2
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+2
+ 3.315069 2 1.583969
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+
+Si GEN 10 2
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+2
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+P GEN 10 2
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+2
+ 15.259383 2 12.091334
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+S GEN 10 2
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+ 15.925748 2 16.117687
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+
+Ar GEN 10 2
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+ 18.910152 2 27.068139
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+K GEN 10 2
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+Ca GEN 10 2
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+Sc GEN 10 2
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+2
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+Ti GEN 10 2
+4
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+V GEN 10 2
+4
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+
+Cr GEN 10 2
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+Mn GEN 10 2
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+Fe GEN 10 2
+4
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+2
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+
+Co GEN 10 2
+4
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+
+Ni GEN 10 2
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+ -2.20099999296390e+02 2 2.70860075292970e+01
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+2
+ 3.21240002430625e+02 2 2.64320193944270e+01
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+2
+ 2.36539998999428e+02 2 2.94929998193907e+01
+ 4.43969887908906e+01 2 1.15569831458722e+01
+
+Cu GEN 10 2
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+-244.68915484 2 30.59035868
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+2
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+
+Zn GEN 10 2
+4
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+2
+ 313.57770563 2 42.22979234
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+
+Ga GEN 28 3
+4
+ 3.0 1 17.00473938158134
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+-39.00062591247301 2 11.99279249750992
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+Ge GEN 28 3
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+-12.033712959815 2 1.927438978253
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+
+As GEN 28 3
+4
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+-15.01243900647766 2 1.89568153750512
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+-3.09455795155570 2 1.66636575135787
+2
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+
+Se GEN 28 3
+4
+6.0 1 2.97705189898323
+17.862311393899380 3 7.01667360591764
+-20.00913150638712 2 3.96066255032528
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+2
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+2
+6.20469719059516 2 1.39403720595047
+0.53395702862692 2 1.69659923150419
+
+Br GEN 28 3
+4
+7.00000000000000 1 3.665770450000000
+25.6603931500000 3 5.293022720000000
+13.0402619252684 2 3.176376149835153
+-21.908838668870 2 2.897543523376016
+2
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+55.3617154916148 2 4.711839367430644
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+2
+26.4104098578207 2 3.412863477885576
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+
+Kr GEN 28 3
+4
+8.0 1 10.79423805030976
+86.353904402478080 3 13.32338941541937
+-11.11453291523170 2 9.292050205053670
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+2
+92.88955174083402 2 5.49072858263344
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+17.80494496367218 2 4.21348003421066
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+
diff --git a/data/pseudo/ncsu b/data/pseudo/ncsu
deleted file mode 100644
index ab54ffa9..00000000
--- a/data/pseudo/ncsu
+++ /dev/null
@@ -1,263 +0,0 @@
-H GEN 0 1
-3
-1.00000000000000 1 21.24359508259891
-21.24359508259891 3 21.24359508259891
--10.85192405303825 2 21.77696655044365
-1
-0.00000000000000 2 1.000000000000000
-
-B GEN 2 1
-3
- 3.00000 1 31.49298
- 94.47895 3 22.56509
--9.74800 2 8.64669
-1
- 20.74800 2 4.06246
-
-C GEN 2 1
-3
- 4.00000 1 14.43502
-57.74008 3 8.39889
--25.81955 2 7.38188
-1
-52.13345 2 7.76079
-
-N GEN 2 1
-6
- 3.25000 1 12.91881
- 1.75000 1 9.22825
- 41.98612 3 12.96581
- 16.14945 3 8.05477
- -26.09522 2 12.54876
- -10.32626 2 7.53360
-2
- 34.77692 2 9.41609
- 15.20330 2 8.16694
-
-O GEN 2 1
-3
- 6.000000 1 12.30997
- 73.85984 3 14.76962
- -47.87600 2 13.71419
-1
- 85.86406 2 13.65512
-
-F GEN 2 1
-3
-7.0 1 11.3954401213
-79.7680808491 3 10.49201883
--49.4990068225 2 10.2868054098
-1
-51.3934743997 2 11.3903478843
-
-Na GEN 10 2
-3
- 1.000000 1 4.311678
- 4.311678 3 1.925689
- -2.083137 2 1.549498
-2
- 6.234064 2 5.377666
- 9.075931 2 1.408414
-2
- 3.232724 2 1.379949
- 2.494079 2 0.862453
-
-Mg GEN 10 2
-3
- 2.000000 1 6.048538
- 12.097075 3 2.796989
--17.108313 2 2.547408
-2
- 6.428631 2 5.936017
- 14.195491 2 1.592891
-2
- 3.315069 2 1.583969
- 4.403025 2 1.077297
-
-Al GEN 2 1
-3
- 11.000000 1 11.062056
- 121.682619 3 12.369778
- -82.624567 2 11.965444
-2
- 25.157259 2 81.815564
- 113.067525 2 24.522883
-
-Si GEN 10 2
-3
- 4.000000 1 5.168316
- 20.673264 3 8.861690
- -14.818174 2 3.933474
-2
- 14.832760 2 9.447023
- 26.349664 2 2.553812
-2
- 7.621400 2 3.660001
- 10.331583 2 1.903653
-
-P GEN 2 1
-3
- 13.000000 1 15.073300
- 195.952906 3 18.113176
- -117.611086 2 17.371539
-2
- 25.197230 2 101.982019
- 189.426261 2 37.485881
-
-S GEN 2 1
-3
- 14.000000 1 17.977612
- 251.686565 3 20.435964
- -135.538891 2 19.796579
-2
- 25.243283 2 111.936344
- 227.060768 2 43.941844
-
-Cl GEN 2 1
-3
- 15.000000 1 22.196266
- 332.943994 3 26.145117
- -161.999982 2 25.015118
-2
- 26.837357 2 124.640433
- 277.296696 2 52.205433
-
-Ar GEN 2 1
-3
- 16.000000 1 23.431337
- 374.901386 3 26.735872
- -178.039517 2 26.003325
-2
- 25.069215 2 135.620522
- 332.151842 2 60.471053
-
-Sc GEN 10 2
-4
- 11.00000000 1 16.02394388
- 176.26338271 3 14.08647403
- -83.68149599 2 11.93985121
- 0.43282764 2 3.69440111
-2
- 153.96530175 2 11.49466541
- 14.93675657 2 5.01031394
-2
- 97.21725690 2 11.45126730
- 10.81704018 2 4.76798446
-
-Ti GEN 10 2
-4
- 12.00000000 1 18.41366202
- 220.96394426 3 15.92292414
- -94.29025824 2 13.65000623
- 0.09791142 2 5.09555210
-2
- 173.94657235 2 12.70580613
- 18.83768333 2 6.11178551
-2
- 111.45672882 2 12.64091929
- 11.17702682 2 5.35437415
-
-V GEN 10 2
-4
- 13.00000000 1 20.32168914
- 264.18195885 3 19.59698040
- -115.29293208 2 17.33147348
- -0.66288726 2 5.12320657
-2
- 195.56713891 2 15.12502150
- 22.88642834 2 6.29898914
-2
- 126.42119500 2 15.93855113
- 16.03597127 2 5.74006266
-
-Cr GEN 10 2
-4
- 14.00000000 1 18.28091074
- 255.93275041 3 17.09800655
- -132.01826317 2 16.72267276
- -0.77388761 2 5.02865105
-2
- 219.48146209 2 16.90078760
- 28.07933176 2 7.33662150
-2
- 139.98396871 2 17.31974516
- 19.54835786 2 6.92409757
-
-Mn GEN 10 2
-4
- 15.00000000 1 21.91937433
- 328.79061500 3 21.35527127
- -162.05172805 2 21.27162653
- -1.82694272 2 7.93913962
-2
- 244.66870492 2 18.92044965
- 33.54162717 2 8.32764757
-2
- 162.35033685 2 20.17347020
- 24.17956695 2 7.80047874
-
-Fe GEN 10 2
-4
- 16.00000000 1 23.22091713
- 371.53467417 3 23.54714679
- -181.22603445 2 23.47256344
- -2.37305236 2 9.85238815
-2
- 277.50032547 2 22.21062697
- 46.20495585 2 9.51515800
-2
- 194.99875056 2 24.57000871
- 31.67945132 2 8.86648776
-
-Co GEN 10 2
-4
- 17.00000000 1 25.00124115
- 425.02109971 3 22.83490096
- -195.48211282 2 23.47468155
- -2.81572866 2 10.33794825
-2
- 271.77708486 2 23.41427030
- 54.26461121 2 10.76931694
-2
- 201.53430745 2 25.47446316
- 38.99231927 2 10.68404901
-
-Ni GEN 10 2
-4
- 18.000 1 2.82630001015327e+01
- 508.7340018275886 3 2.69360254587070e+01
- -2.20099999296390e+02 2 2.70860075292970e+01
- -2.13493270999809e+00 2 1.22130001295874e+01
-2
- 3.21240002430625e+02 2 2.64320193944270e+01
- 6.03470084610628e+01 2 1.17489696842121e+01
-2
- 2.36539998999428e+02 2 2.94929998193907e+01
- 4.43969887908906e+01 2 1.15569831458722e+01
-
-Cu GEN 10 2
-4
- 19.00000000 1 31.53811263
- 599.22413997 3 31.06925531
--244.68915484 2 30.59035868
- -1.29349525 2 14.05141063
-2
- 370.71371824 2 29.35562242
- 66.27560813 2 12.77235919
-2
- 271.66281028 2 33.51694543
- 49.76265057 2 12.52471484
-
-Zn GEN 10 2
-4
- 20.00000000 1 35.80797616
- 716.15952323 3 34.53646083
- -204.68393323 2 28.62830178
- 0.76026614 2 7.96239682
-2
- 431.70804302 2 35.02141356
- 95.87640437 2 14.63498691
-2
- 313.57770563 2 42.22979234
- 74.01270048 2 14.57429304
-
diff --git a/docs/Makefile b/docs/Makefile
index 7f886cbc..8ec191fc 100644
--- a/docs/Makefile
+++ b/docs/Makefile
@@ -14,7 +14,7 @@ help:
.PHONY: help Makefile auto
auto:
- cd source ; python2 auto_generate.py
+ cd source ; python3 auto_generate.py
# Catch-all target: route all unknown targets to Sphinx using the new
# "make mode" option. $(O) is meant as a shortcut for $(SPHINXOPTS).
diff --git a/docs/source/auto_generate.py b/docs/source/auto_generate.py
index a4dd32ca..11029c3b 100755
--- a/docs/source/auto_generate.py
+++ b/docs/source/auto_generate.py
@@ -1,9 +1,9 @@
#!/usr/bin/env python2
-from __future__ import print_function
+
import os
import sys
-import ConfigParser
+import configparser
from module_handler import get_binaries
@@ -27,7 +27,7 @@ def generate_modules(abs_module, entities):
EZFIO = os.path.join(abs_module,'EZFIO.cfg')
if os.path.exists(EZFIO):
rst += ["", "EZFIO parameters", "----------------", ""]
- config_file = ConfigParser.ConfigParser()
+ config_file = configparser.ConfigParser()
with open(EZFIO, 'r') as f:
config_file.readfp(f)
for section in config_file.sections():
diff --git a/etc/irpf90.rc b/etc/irpf90.rc
index 42ec4502..8016edf6 100644
--- a/etc/irpf90.rc
+++ b/etc/irpf90.rc
@@ -1,7 +1,7 @@
# Configuration of IRPF90 package
# Set the path of IRPF90 here:
-export IRPF90_PATH=${QP_ROOT}/external/irpf90-v1.7.6
+export IRPF90_PATH=${QP_ROOT}/external/irpf90-v2.0.0
export PATH=${PATH}:${IRPF90_PATH}/bin
export IRPF90=${IRPF90_PATH}/bin/irpf90
@@ -10,10 +10,10 @@ function source_if_exists() {
if [[ -f $1 ]]; then
cd $(dirname $1) ; source $(basename $1) ; cd -
fi &> /dev/null
-}
+}
source ${QP_ROOT}/etc/autocomplete.rc
source_if_exists "${IRPF90_PATH}/irpman-completions.bash"
-
+
diff --git a/etc/paths.rc b/etc/paths.rc
index ce82358a..366286d7 100644
--- a/etc/paths.rc
+++ b/etc/paths.rc
@@ -38,5 +38,6 @@ export LD_LIBRARY_PATH=$(qp_prepend_export "LD_LIBRARY_PATH" "${QP_ROOT}"/lib)
export LIBRARY_PATH=$(qp_prepend_export "LIBRARY_PATH" "${QP_ROOT}"/lib:"${QP_ROOT}"/lib64)
export C_INCLUDE_PATH=$(qp_prepend_export "C_INCLUDE_PATH" "${QP_ROOT}"/include)
+export CPATH=$(qp_prepend_export "CPATH" "${QP_ROOT}"/include)
diff --git a/etc/qp.rc b/etc/qp.rc
index fd9b4031..5b2aa9a6 100644
--- a/etc/qp.rc
+++ b/etc/qp.rc
@@ -170,7 +170,7 @@ _qp_Complete()
COMPREPLY=( $(compgen -W "" -- $cur ) )
return 0;;
-b)
- COMPREPLY=( $(compgen -W "$( cut -d ' ' -f 1 ${QP_ROOT}/data/basis/00_README.rst | grep -v \'#\' )" -- $cur ) )
+ COMPREPLY=( $(compgen -W "$(ls ${QP_ROOT}/data/basis)" -- $cur ) )
return 0
;;
-p)
diff --git a/external/EZFIO.1.6.2.tar.gz b/external/EZFIO.1.6.2.tar.gz
deleted file mode 100644
index f364f88f..00000000
Binary files a/external/EZFIO.1.6.2.tar.gz and /dev/null differ
diff --git a/external/EZFIO.2.0.2.tar.gz b/external/EZFIO.2.0.2.tar.gz
new file mode 100644
index 00000000..3d1e7d75
Binary files /dev/null and b/external/EZFIO.2.0.2.tar.gz differ
diff --git a/external/Python/.gitignore b/external/Python/.gitignore
index e69de29b..1cd79fd6 100644
--- a/external/Python/.gitignore
+++ b/external/Python/.gitignore
@@ -0,0 +1,46 @@
+# Byte-compiled / optimized / DLL files
+__pycache__/
+*.py[cod]
+
+# C extensions
+*.so
+
+# Distribution / packaging
+.Python
+env/
+build/
+develop-eggs/
+dist/
+downloads/
+eggs/
+
+# PyInstaller
+# Usually these files are written by a python script from a template
+# before PyInstaller builds the exe, so as to inject date/other infos into it.
+*.manifest
+*.spec
+
+# Installer logs
+pip-log.txt
+pip-delete-this-directory.txt
+
+# Unit test / coverage reports
+htmlcov/
+.tox/
+.coverage
+.cache
+nosetests.xml
+coverage.xml
+
+# Translations
+*.mo
+*.pot
+
+# Django stuff:
+*.log
+
+# Sphinx documentation
+docs/_build/
+
+# PyBuilder
+target/
diff --git a/ocaml/Generic_input_of_rst.ml b/ocaml/Generic_input_of_rst.ml
index ec7de8c9..fec7c0da 100644
--- a/ocaml/Generic_input_of_rst.ml
+++ b/ocaml/Generic_input_of_rst.ml
@@ -1,6 +1,7 @@
open Sexplib
open Sexplib.Std
open Qptypes
+open Qputils
let fail_msg str (ex,range) =
@@ -25,7 +26,7 @@ let fail_msg str (ex,range) =
in
let str = String_ext.tr str ~target:'(' ~replacement:' '
|> String_ext.split ~on:')'
- |> List.map String_ext.strip
+ |> list_map String_ext.strip
|> List.filter (fun x ->
match String_ext.substr_index ~pos:0 ~pattern:"##" x with
| None -> false
@@ -48,7 +49,7 @@ let of_rst t_of_sexp s =
Rst_string.to_string s
|> String_ext.split ~on:'\n'
|> List.filter (fun line -> String.contains line '=')
- |> List.map (fun line ->
+ |> list_map (fun line ->
"("^(
String_ext.tr ~target:'=' ~replacement:' ' line
)^")" )
diff --git a/ocaml/Input_ao_basis.ml b/ocaml/Input_ao_basis.ml
index b0a66b75..a73d641c 100644
--- a/ocaml/Input_ao_basis.ml
+++ b/ocaml/Input_ao_basis.ml
@@ -13,6 +13,8 @@ module Ao_basis : sig
ao_coef : AO_coef.t array;
ao_expo : AO_expo.t array;
ao_cartesian : bool;
+ ao_normalized : bool;
+ primitives_normalized : bool;
} [@@deriving sexp]
;;
val read : unit -> t option
@@ -34,6 +36,8 @@ end = struct
ao_coef : AO_coef.t array;
ao_expo : AO_expo.t array;
ao_cartesian : bool;
+ ao_normalized : bool;
+ primitives_normalized : bool;
} [@@deriving sexp]
;;
@@ -107,6 +111,24 @@ end = struct
Ezfio.get_ao_basis_ao_cartesian ()
;;
+ let read_ao_normalized () =
+ if not (Ezfio.has_ao_basis_ao_normalized()) then
+ get_default "ao_normalized"
+ |> bool_of_string
+ |> Ezfio.set_ao_basis_ao_normalized
+ ;
+ Ezfio.get_ao_basis_ao_normalized ()
+ ;;
+
+ let read_primitives_normalized () =
+ if not (Ezfio.has_ao_basis_primitives_normalized()) then
+ get_default "primitives_normalized"
+ |> bool_of_string
+ |> Ezfio.set_ao_basis_primitives_normalized
+ ;
+ Ezfio.get_ao_basis_primitives_normalized ()
+ ;;
+
let to_long_basis b =
let ao_num = AO_number.to_int b.ao_num in
let gto_array = Array.init (AO_number.to_int b.ao_num)
@@ -169,6 +191,8 @@ end = struct
ao_coef ;
ao_expo ;
ao_cartesian ;
+ ao_normalized ;
+ primitives_normalized ;
} = b
in
write_md5 b ;
@@ -178,14 +202,14 @@ end = struct
in
let ao_prim_num =
Array.to_list ao_prim_num
- |> List.map AO_prim_number.to_int
+ |> list_map AO_prim_number.to_int
in
Ezfio.set_ao_basis_ao_prim_num (Ezfio.ezfio_array_of_list
~rank:1 ~dim:[| ao_num |] ~data:ao_prim_num) ;
let ao_nucl =
Array.to_list ao_nucl
- |> List.map Nucl_number.to_int
+ |> list_map Nucl_number.to_int
in
Ezfio.set_ao_basis_ao_nucl(Ezfio.ezfio_array_of_list
~rank:1 ~dim:[| ao_num |] ~data:ao_nucl) ;
@@ -193,25 +217,27 @@ end = struct
let ao_power =
let l = Array.to_list ao_power in
List.concat [
- (List.map (fun a -> Positive_int.to_int a.Symmetry.Xyz.x) l) ;
- (List.map (fun a -> Positive_int.to_int a.Symmetry.Xyz.y) l) ;
- (List.map (fun a -> Positive_int.to_int a.Symmetry.Xyz.z) l) ]
+ (list_map (fun a -> Positive_int.to_int a.Symmetry.Xyz.x) l) ;
+ (list_map (fun a -> Positive_int.to_int a.Symmetry.Xyz.y) l) ;
+ (list_map (fun a -> Positive_int.to_int a.Symmetry.Xyz.z) l) ]
in
Ezfio.set_ao_basis_ao_power(Ezfio.ezfio_array_of_list
~rank:2 ~dim:[| ao_num ; 3 |] ~data:ao_power) ;
Ezfio.set_ao_basis_ao_cartesian(ao_cartesian);
+ Ezfio.set_ao_basis_ao_normalized(ao_normalized);
+ Ezfio.set_ao_basis_primitives_normalized(primitives_normalized);
let ao_coef =
Array.to_list ao_coef
- |> List.map AO_coef.to_float
+ |> list_map AO_coef.to_float
in
Ezfio.set_ao_basis_ao_coef(Ezfio.ezfio_array_of_list
~rank:2 ~dim:[| ao_num ; ao_prim_num_max |] ~data:ao_coef) ;
let ao_expo =
Array.to_list ao_expo
- |> List.map AO_expo.to_float
+ |> list_map AO_expo.to_float
in
Ezfio.set_ao_basis_ao_expo(Ezfio.ezfio_array_of_list
~rank:2 ~dim:[| ao_num ; ao_prim_num_max |] ~data:ao_expo) ;
@@ -233,6 +259,8 @@ end = struct
ao_coef = read_ao_coef () ;
ao_expo = read_ao_expo () ;
ao_cartesian = read_ao_cartesian () ;
+ ao_normalized = read_ao_normalized () ;
+ primitives_normalized = read_primitives_normalized () ;
}
in
to_md5 result
@@ -271,8 +299,8 @@ end = struct
| Some (s', g', n') ->
if s <> s' || n <> n' then find2 (s,g,n) a (i+1)
else
- let lc = List.map (fun (prim, _) -> prim) g.Gto.lc
- and lc' = List.map (fun (prim, _) -> prim) g'.Gto.lc
+ let lc = list_map (fun (prim, _) -> prim) g.Gto.lc
+ and lc' = list_map (fun (prim, _) -> prim) g'.Gto.lc
in
if lc <> lc' then find2 (s,g,n) a (i+1) else (a.(i) <- None ; i)
in
@@ -286,14 +314,14 @@ end = struct
let of_long_basis long_basis name ao_cartesian =
let ao_num = List.length long_basis |> AO_number.of_int in
let ao_prim_num =
- List.map (fun (_,g,_) -> List.length g.Gto.lc
+ list_map (fun (_,g,_) -> List.length g.Gto.lc
|> AO_prim_number.of_int ) long_basis
|> Array.of_list
and ao_nucl =
- List.map (fun (_,_,n) -> n) long_basis
+ list_map (fun (_,_,n) -> n) long_basis
|> Array.of_list
and ao_power =
- List.map (fun (x,_,_) -> x) long_basis
+ list_map (fun (x,_,_) -> x) long_basis
|> Array.of_list
in
let ao_prim_num_max = Array.fold_left (fun s x ->
@@ -303,15 +331,15 @@ end = struct
in
let gtos =
- List.map (fun (_,x,_) -> x) long_basis
+ list_map (fun (_,x,_) -> x) long_basis
in
let create_expo_coef ec =
let coefs =
begin match ec with
- | `Coefs -> List.map (fun x->
- List.map (fun (_,coef) -> AO_coef.to_float coef) x.Gto.lc ) gtos
- | `Expos -> List.map (fun x->
- List.map (fun (prim,_) -> AO_expo.to_float
+ | `Coefs -> list_map (fun x->
+ list_map (fun (_,coef) -> AO_coef.to_float coef) x.Gto.lc ) gtos
+ | `Expos -> list_map (fun x->
+ list_map (fun (prim,_) -> AO_expo.to_float
prim.GaussianPrimitive.expo) x.Gto.lc ) gtos
end
in
@@ -340,7 +368,10 @@ end = struct
in
{ ao_basis = name ;
ao_num ; ao_prim_num ; ao_prim_num_max ; ao_nucl ;
- ao_power ; ao_coef ; ao_expo ; ao_cartesian }
+ ao_power ; ao_coef ; ao_expo ; ao_cartesian ;
+ ao_normalized = bool_of_string @@ get_default "ao_normalized";
+ primitives_normalized = bool_of_string @@ get_default "primitives_normalized";
+ }
;;
let reorder b =
@@ -394,6 +425,14 @@ Cartesian coordinates (6d,10f,...) ::
ao_cartesian = %s
+Use normalized primitive functions ::
+
+ primitives_normalized = %s
+
+Use normalized basis functions ::
+
+ ao_normalized = %s
+
Basis set (read-only) ::
%s
@@ -407,9 +446,11 @@ Basis set (read-only) ::
" (AO_basis_name.to_string b.ao_basis)
(string_of_bool b.ao_cartesian)
+ (string_of_bool b.primitives_normalized)
+ (string_of_bool b.ao_normalized)
(Basis.to_string short_basis
|> String_ext.split ~on:'\n'
- |> List.map (fun x-> " "^x)
+ |> list_map (fun x-> " "^x)
|> String.concat "\n"
) print_sym
@@ -434,31 +475,35 @@ Basis set (read-only) ::
let to_string b =
Printf.sprintf "
-ao_basis = %s
-ao_num = %s
-ao_prim_num = %s
-ao_prim_num_max = %s
-ao_nucl = %s
-ao_power = %s
-ao_coef = %s
-ao_expo = %s
-ao_cartesian = %s
-md5 = %s
+ao_basis = %s
+ao_num = %s
+ao_prim_num = %s
+ao_prim_num_max = %s
+ao_nucl = %s
+ao_power = %s
+ao_coef = %s
+ao_expo = %s
+ao_cartesian = %s
+ao_normalized = %s
+primitives_normalized = %s
+md5 = %s
"
(AO_basis_name.to_string b.ao_basis)
(AO_number.to_string b.ao_num)
- (b.ao_prim_num |> Array.to_list |> List.map
+ (b.ao_prim_num |> Array.to_list |> list_map
(AO_prim_number.to_string) |> String.concat ", " )
(AO_prim_number.to_string b.ao_prim_num_max)
- (b.ao_nucl |> Array.to_list |> List.map Nucl_number.to_string |>
+ (b.ao_nucl |> Array.to_list |> list_map Nucl_number.to_string |>
String.concat ", ")
- (b.ao_power |> Array.to_list |> List.map (fun x->
+ (b.ao_power |> Array.to_list |> list_map (fun x->
"("^(Symmetry.Xyz.to_string x)^")" )|> String.concat ", ")
- (b.ao_coef |> Array.to_list |> List.map AO_coef.to_string
+ (b.ao_coef |> Array.to_list |> list_map AO_coef.to_string
|> String.concat ", ")
- (b.ao_expo |> Array.to_list |> List.map AO_expo.to_string
+ (b.ao_expo |> Array.to_list |> list_map AO_expo.to_string
|> String.concat ", ")
(b.ao_cartesian |> string_of_bool)
+ (b.ao_normalized |> string_of_bool)
+ (b.primitives_normalized |> string_of_bool)
(to_md5 b |> MD5.to_string )
;;
diff --git a/ocaml/Input_determinants_by_hand.ml b/ocaml/Input_determinants_by_hand.ml
index 3ed6429d..e79639ca 100644
--- a/ocaml/Input_determinants_by_hand.ml
+++ b/ocaml/Input_determinants_by_hand.ml
@@ -407,7 +407,7 @@ end = struct
(coefs_string i)
(Determinant.to_string ~mo_num:mo_num b.psi_det.(i)
|> String_ext.split ~on:'\n'
- |> List.map (fun x -> " "^x)
+ |> list_map (fun x -> " "^x)
|> String.concat "\n"
)
)
@@ -457,7 +457,7 @@ psi_det = %s
(b.n_det |> Det_number.to_string)
(b.n_states |> States_number.to_string)
(b.expected_s2 |> Positive_float.to_string)
- (b.state_average_weight |> Array.to_list |> List.map Positive_float.to_string |> String.concat ",")
+ (b.state_average_weight |> Array.to_list |> list_map Positive_float.to_string |> String.concat ",")
(b.psi_coef |> Array.map Det_coef.to_string |> Array.to_list
|> String.concat ", ")
(b.psi_det |> Array.map (Determinant.to_string ~mo_num) |> Array.to_list
@@ -487,7 +487,7 @@ psi_det = %s
else
( (String.contains line '=') && (line.[0] = ' ') )
)
- |> List.map (fun line ->
+ |> list_map (fun line ->
"("^(
String_ext.tr line ~target:'=' ~replacement:' '
|> String.trim
@@ -498,7 +498,7 @@ psi_det = %s
(* Handle determinant coefs *)
let dets = match ( dets
|> String_ext.split ~on:'\n'
- |> List.map String.trim
+ |> list_map String.trim
) with
| _::lines -> lines
| _ -> failwith "Error in determinants"
@@ -511,7 +511,7 @@ psi_det = %s
| ""::c::tail ->
let c =
String_ext.split ~on:'\t' c
- |> List.map (fun x -> Det_coef.of_float (Float.of_string x))
+ |> list_map (fun x -> Det_coef.of_float (Float.of_string x))
|> Array.of_list
in
read_coefs (c::accu) tail
@@ -529,7 +529,7 @@ psi_det = %s
let i =
i-1
in
- List.map (fun x -> Det_coef.to_string x.(i)) buffer
+ list_map (fun x -> Det_coef.to_string x.(i)) buffer
|> String.concat " "
in
let rec build_result = function
diff --git a/ocaml/Input_mo_basis.ml b/ocaml/Input_mo_basis.ml
index e39aeb14..80969137 100644
--- a/ocaml/Input_mo_basis.ml
+++ b/ocaml/Input_mo_basis.ml
@@ -242,9 +242,9 @@ mo_coef = %s
"
(MO_label.to_string b.mo_label)
(MO_number.to_string b.mo_num)
- (b.mo_class |> Array.to_list |> List.map
+ (b.mo_class |> Array.to_list |> list_map
(MO_class.to_string) |> String.concat ", " )
- (b.mo_occ |> Array.to_list |> List.map
+ (b.mo_occ |> Array.to_list |> list_map
(MO_occ.to_string) |> String.concat ", " )
(b.mo_coef |> Array.map
(fun x-> Array.map MO_coef.to_string x |>
diff --git a/ocaml/Input_nuclei_by_hand.ml b/ocaml/Input_nuclei_by_hand.ml
index f195a2de..44747f20 100644
--- a/ocaml/Input_nuclei_by_hand.ml
+++ b/ocaml/Input_nuclei_by_hand.ml
@@ -50,7 +50,7 @@ end = struct
in
let labels =
Array.to_list labels
- |> List.map Element.to_string
+ |> list_map Element.to_string
in
Ezfio.ezfio_array_of_list ~rank:1
~dim:[| nucl_num |] ~data:labels
@@ -70,7 +70,7 @@ end = struct
in
let charges =
Array.to_list charges
- |> List.map Charge.to_float
+ |> list_map Charge.to_float
in
Ezfio.ezfio_array_of_list ~rank:1
~dim:[| nucl_num |] ~data:charges
@@ -101,9 +101,9 @@ end = struct
in
let coord = Array.to_list coord in
let coord =
- (List.map (fun x-> x.Point3d.x) coord) @
- (List.map (fun x-> x.Point3d.y) coord) @
- (List.map (fun x-> x.Point3d.z) coord)
+ (list_map (fun x-> x.Point3d.x) coord) @
+ (list_map (fun x-> x.Point3d.y) coord) @
+ (list_map (fun x-> x.Point3d.z) coord)
in
Ezfio.ezfio_array_of_list ~rank:2
~dim:[| nucl_num ; 3 |] ~data:coord
@@ -159,11 +159,11 @@ nucl_charge = %s
nucl_coord = %s
"
(Nucl_number.to_string b.nucl_num)
- (b.nucl_label |> Array.to_list |> List.map
+ (b.nucl_label |> Array.to_list |> list_map
(Element.to_string) |> String.concat ", " )
- (b.nucl_charge |> Array.to_list |> List.map
+ (b.nucl_charge |> Array.to_list |> list_map
(Charge.to_string) |> String.concat ", " )
- (b.nucl_coord |> Array.to_list |> List.map
+ (b.nucl_coord |> Array.to_list |> list_map
(Point3d.to_string ~units:Units.Bohr) |> String.concat "\n" )
;;
@@ -226,11 +226,11 @@ Nuclear coordinates in xyz format (Angstroms) ::
let result =
{ nucl_num = List.length atom_list
|> Nucl_number.of_int ~max:nmax;
- nucl_label = List.map (fun x ->
+ nucl_label = list_map (fun x ->
x.Atom.element) atom_list |> Array.of_list ;
- nucl_charge = List.map (fun x ->
+ nucl_charge = list_map (fun x ->
x.Atom.charge ) atom_list |> Array.of_list ;
- nucl_coord = List.map (fun x ->
+ nucl_coord = list_map (fun x ->
x.Atom.coord ) atom_list |> Array.of_list ;
}
in Some result
diff --git a/ocaml/Long_basis.ml b/ocaml/Long_basis.ml
index dd5af64a..6c88954a 100644
--- a/ocaml/Long_basis.ml
+++ b/ocaml/Long_basis.ml
@@ -1,4 +1,5 @@
open Qptypes
+open Qputils
open Sexplib.Std
type t = (Symmetry.Xyz.t * Gto.t * Nucl_number.t ) list [@@deriving sexp]
@@ -39,7 +40,7 @@ let to_basis b =
let to_string b =
- let middle = List.map (fun (x,y,z) ->
+ let middle = list_map (fun (x,y,z) ->
"( "^((string_of_int (Nucl_number.to_int z)))^", "^
(Symmetry.Xyz.to_string x)^", "^(Gto.to_string y)
^" )"
diff --git a/ocaml/MO_class.ml b/ocaml/MO_class.ml
index f4a2d7d2..090e3adf 100644
--- a/ocaml/MO_class.ml
+++ b/ocaml/MO_class.ml
@@ -1,4 +1,5 @@
open Qptypes
+open Qputils
open Sexplib.Std
@@ -13,7 +14,7 @@ type t =
let to_string x =
let print_list l =
- let s = List.map (fun x-> MO_number.to_int x |> string_of_int ) l
+ let s = list_map (fun x-> MO_number.to_int x |> string_of_int ) l
|> (String.concat ", ")
in
"("^s^")"
@@ -43,7 +44,7 @@ let of_string s =
let _mo_number_list_of_range range =
- Range.of_string range |> List.map MO_number.of_int
+ Range.of_string range |> list_map MO_number.of_int
let create_core range = Core (_mo_number_list_of_range range)
diff --git a/ocaml/Message.ml b/ocaml/Message.ml
index 2ea1d38c..b7d77430 100644
--- a/ocaml/Message.ml
+++ b/ocaml/Message.ml
@@ -1,5 +1,6 @@
open Sexplib.Std
open Qptypes
+open Qputils
(** New job : Request to create a new multi-tasked job *)
@@ -193,12 +194,12 @@ end = struct
}
let create ~state ~task_ids =
{ state = State.of_string state ;
- task_ids = List.map Id.Task.of_int task_ids
+ task_ids = list_map Id.Task.of_int task_ids
}
let to_string x =
Printf.sprintf "del_task %s %s"
(State.to_string x.state)
- (String.concat "|" @@ List.map Id.Task.to_string x.task_ids)
+ (String.concat "|" @@ list_map Id.Task.to_string x.task_ids)
end
@@ -219,7 +220,7 @@ end = struct
else "done"
in
Printf.sprintf "del_task_reply %s %s"
- more (String.concat "|" @@ List.map Id.Task.to_string x.task_ids)
+ more (String.concat "|" @@ list_map Id.Task.to_string x.task_ids)
end
@@ -303,7 +304,7 @@ end = struct
"get_tasks_reply ok"
let to_string_list x =
"get_tasks_reply ok" :: (
- List.map (fun (task_id, task) ->
+ list_map (fun (task_id, task) ->
match task_id with
| Some task_id -> Printf.sprintf "%d %s" (Id.Task.to_int task_id) task
| None -> Printf.sprintf "0 terminate"
@@ -408,14 +409,14 @@ end = struct
let create ~state ~client_id ~task_ids =
{ client_id = Id.Client.of_int client_id ;
state = State.of_string state ;
- task_ids = List.map Id.Task.of_int task_ids;
+ task_ids = list_map Id.Task.of_int task_ids;
}
let to_string x =
Printf.sprintf "task_done %s %d %s"
(State.to_string x.state)
(Id.Client.to_int x.client_id)
- (String.concat "|" @@ List.map Id.Task.to_string x.task_ids)
+ (String.concat "|" @@ list_map Id.Task.to_string x.task_ids)
end
(** Terminate *)
diff --git a/ocaml/Molecule.ml b/ocaml/Molecule.ml
index 78ceff0c..9b01ac3a 100644
--- a/ocaml/Molecule.ml
+++ b/ocaml/Molecule.ml
@@ -1,4 +1,5 @@
open Qptypes
+open Qputils
open Sexplib.Std
exception MultiplicityError of string
@@ -96,7 +97,7 @@ let to_string_general ~f m =
let title =
name m
in
- [ string_of_int n ; title ] @ (List.map f nuclei)
+ [ string_of_int n ; title ] @ (list_map f nuclei)
|> String.concat "\n"
let to_string =
@@ -112,7 +113,7 @@ let of_xyz_string
s =
let l = String_ext.split s ~on:'\n'
|> List.filter (fun x -> x <> "")
- |> List.map (fun x -> Atom.of_string units x)
+ |> list_map (fun x -> Atom.of_string units x)
in
let ne = ( get_charge {
nuclei=l ;
@@ -149,14 +150,18 @@ let of_xyz_file
let lines =
match Io_ext.input_lines filename with
| natoms :: title :: rest ->
- begin
- try
- if (int_of_string @@ String_ext.strip natoms) <= 0 then
- raise XYZError
- with
- | _ -> raise XYZError
- end;
- String.concat "\n" rest
+ let natoms =
+ try
+ int_of_string @@ String_ext.strip natoms
+ with
+ | _ -> raise XYZError
+ in
+ if natoms <= 0 then
+ raise XYZError;
+ let a = Array.of_list rest in
+ Array.sub a 0 natoms
+ |> Array.to_list
+ |> String.concat "\n"
| _ -> raise XYZError
in
of_xyz_string ~charge:charge ~multiplicity:multiplicity
@@ -186,7 +191,7 @@ let of_file
let distance_matrix molecule =
let coord =
molecule.nuclei
- |> List.map (fun x -> x.Atom.coord)
+ |> list_map (fun x -> x.Atom.coord)
|> Array.of_list
in
let n =
diff --git a/ocaml/Point3d.ml b/ocaml/Point3d.ml
index ab086dee..57b02bfe 100644
--- a/ocaml/Point3d.ml
+++ b/ocaml/Point3d.ml
@@ -1,4 +1,5 @@
open Qptypes
+open Qputils
open Sexplib.Std
type t = {
@@ -23,7 +24,7 @@ let of_string ~units s =
let l = s
|> String_ext.split ~on:' '
|> List.filter (fun x -> x <> "")
- |> List.map float_of_string
+ |> list_map float_of_string
|> Array.of_list
in
{ x = l.(0) *. f ;
diff --git a/ocaml/Pseudo.ml b/ocaml/Pseudo.ml
index 0fd2c263..9bddca02 100644
--- a/ocaml/Pseudo.ml
+++ b/ocaml/Pseudo.ml
@@ -1,4 +1,5 @@
open Sexplib.Std
+open Qputils
open Qptypes
@@ -81,7 +82,7 @@ let to_string_local = function
| t ->
"Local component:" ::
( Printf.sprintf "%20s %8s %20s" "Coeff." "r^n" "Exp." ) ::
- ( List.map (fun (l,c) -> Printf.sprintf "%20f %8d %20f"
+ ( list_map (fun (l,c) -> Printf.sprintf "%20f %8d %20f"
(AO_coef.to_float c)
(R_power.to_int l.GaussianPrimitive_local.r_power)
(AO_expo.to_float l.GaussianPrimitive_local.expo)
@@ -95,7 +96,7 @@ let to_string_non_local = function
| t ->
"Non-local component:" ::
( Printf.sprintf "%20s %8s %20s %8s" "Coeff." "r^n" "Exp." "Proj") ::
- ( List.map (fun (l,c) ->
+ ( list_map (fun (l,c) ->
let p =
Positive_int.to_int l.GaussianPrimitive_non_local.proj
in
diff --git a/ocaml/Qpackage.ml b/ocaml/Qpackage.ml
index 5099a231..d78d3b73 100644
--- a/ocaml/Qpackage.ml
+++ b/ocaml/Qpackage.ml
@@ -30,7 +30,7 @@ let bit_kind_size = lazy (
in
begin match (String_ext.rsplit2 ~on:':' line) with
| Some (_ ,buffer) ->
- begin match (String_ext.split ~on:'=' buffer |> List.map String.trim) with
+ begin match (String_ext.split ~on:'=' buffer |> list_map String.trim) with
| ["bit_kind_size"; x] ->
int_of_string x |> Bit_kind_size.of_int
| _ -> get_data tail
@@ -58,7 +58,7 @@ let executables = lazy (
result
in
lines
- |> List.map (fun x ->
+ |> list_map (fun x ->
let e = String_ext.split ~on:' ' x
|> List.filter (fun x -> x <> "")
in
diff --git a/ocaml/Qputils.ml b/ocaml/Qputils.ml
index 392a6764..270e069f 100644
--- a/ocaml/Qputils.ml
+++ b/ocaml/Qputils.ml
@@ -53,3 +53,6 @@ let input_lines ic =
let string_of_string s = s
+let list_map f l =
+ List.rev_map f l
+ |> List.rev
diff --git a/ocaml/qp_create_ezfio.ml b/ocaml/qp_create_ezfio.ml
index 8d09d55b..f4c7f3b6 100644
--- a/ocaml/qp_create_ezfio.ml
+++ b/ocaml/qp_create_ezfio.ml
@@ -38,7 +38,7 @@ let dummy_centers ~threshold ~molecule ~nuclei =
| _ -> assert false
in
aux [] (n-1,n-1)
- |> List.map (fun (i,x,j,y,r) ->
+ |> list_map (fun (i,x,j,y,r) ->
let f =
x /. (x +. y)
in
@@ -270,7 +270,7 @@ let run ?o b au c d m p cart xyz_file =
(* Write Pseudo *)
let pseudo =
- List.map (fun x ->
+ list_map (fun x ->
match pseudo_channel x.Atom.element with
| Some channel -> Pseudo.read_element channel x.Atom.element
| None -> Pseudo.empty x.Atom.element
@@ -292,7 +292,7 @@ let run ?o b au c d m p cart xyz_file =
|> Elec_beta_number.of_int;
Molecule.nuclei =
let charges =
- List.map (fun x -> Positive_int.to_int x.Pseudo.n_elec
+ list_map (fun x -> Positive_int.to_int x.Pseudo.n_elec
|> Float.of_int) pseudo
|> Array.of_list
in
@@ -315,13 +315,13 @@ let run ?o b au c d m p cart xyz_file =
(* Write Nuclei *)
let labels =
- List.map (fun x->Element.to_string x.Atom.element) nuclei
+ list_map (fun x->Element.to_string x.Atom.element) nuclei
and charges =
- List.map (fun x-> Atom.(Charge.to_float x.charge)) nuclei
+ list_map (fun x-> Atom.(Charge.to_float x.charge)) nuclei
and coords =
- (List.map (fun x-> x.Atom.coord.Point3d.x) nuclei) @
- (List.map (fun x-> x.Atom.coord.Point3d.y) nuclei) @
- (List.map (fun x-> x.Atom.coord.Point3d.z) nuclei) in
+ (list_map (fun x-> x.Atom.coord.Point3d.x) nuclei) @
+ (list_map (fun x-> x.Atom.coord.Point3d.y) nuclei) @
+ (list_map (fun x-> x.Atom.coord.Point3d.z) nuclei) in
let nucl_num = (List.length labels) in
Ezfio.set_nuclei_nucl_num nucl_num ;
Ezfio.set_nuclei_nucl_label (Ezfio.ezfio_array_of_list
@@ -365,7 +365,7 @@ let run ?o b au c d m p cart xyz_file =
let kmax =
Array.init (lmax+1) (fun i->
- List.map (fun x ->
+ list_map (fun x ->
List.filter (fun (y,_) ->
(Positive_int.to_int y.Pseudo.GaussianPrimitive_non_local.proj) = i)
x.Pseudo.non_local
@@ -478,7 +478,7 @@ let run ?o b au c d m p cart xyz_file =
in
let result = do_work [] 1 nuclei
|> List.rev
- |> List.map (fun (x,i) ->
+ |> list_map (fun (x,i) ->
try
let e =
match x.Atom.element with
@@ -512,30 +512,30 @@ let run ?o b au c d m p cart xyz_file =
let ao_num = List.length long_basis in
Ezfio.set_ao_basis_ao_num ao_num;
Ezfio.set_ao_basis_ao_basis b;
- let ao_prim_num = List.map (fun (_,g,_) -> List.length g.Gto.lc) long_basis
- and ao_nucl = List.map (fun (_,_,n) -> Nucl_number.to_int n) long_basis
+ let ao_prim_num = list_map (fun (_,g,_) -> List.length g.Gto.lc) long_basis
+ and ao_nucl = list_map (fun (_,_,n) -> Nucl_number.to_int n) long_basis
and ao_power=
- let l = List.map (fun (x,_,_) -> x) long_basis in
- (List.map (fun t -> Positive_int.to_int Symmetry.Xyz.(t.x)) l)@
- (List.map (fun t -> Positive_int.to_int Symmetry.Xyz.(t.y)) l)@
- (List.map (fun t -> Positive_int.to_int Symmetry.Xyz.(t.z)) l)
+ let l = list_map (fun (x,_,_) -> x) long_basis in
+ (list_map (fun t -> Positive_int.to_int Symmetry.Xyz.(t.x)) l)@
+ (list_map (fun t -> Positive_int.to_int Symmetry.Xyz.(t.y)) l)@
+ (list_map (fun t -> Positive_int.to_int Symmetry.Xyz.(t.z)) l)
in
let ao_prim_num_max = List.fold_left (fun s x ->
if x > s then x
else s) 0 ao_prim_num
in
let gtos =
- List.map (fun (_,x,_) -> x) long_basis
+ list_map (fun (_,x,_) -> x) long_basis
in
let create_expo_coef ec =
let coefs =
begin match ec with
- | `Coefs -> List.map (fun x->
- List.map (fun (_,coef) ->
+ | `Coefs -> list_map (fun x->
+ list_map (fun (_,coef) ->
AO_coef.to_float coef) x.Gto.lc) gtos
- | `Expos -> List.map (fun x->
- List.map (fun (prim,_) -> AO_expo.to_float
+ | `Expos -> list_map (fun x->
+ list_map (fun (prim,_) -> AO_expo.to_float
prim.GaussianPrimitive.expo) x.Gto.lc) gtos
end
in
diff --git a/ocaml/qp_tunnel.ml b/ocaml/qp_tunnel.ml
index 6669da06..84e50eb5 100644
--- a/ocaml/qp_tunnel.ml
+++ b/ocaml/qp_tunnel.ml
@@ -21,10 +21,6 @@ let () =
doc="Downloads the EZFIO directory." ;
arg=Without_arg; } ;
- { short='v' ; long="verbose" ; opt=Optional ;
- doc="Prints the transfer speed." ;
- arg=Without_arg; } ;
-
anonymous
"(EZFIO_DIR|ADDRESS)"
Mandatory
@@ -150,45 +146,6 @@ let () =
Zmq.Socket.subscribe socket_in "";
- (*
- let action =
- if verbose then
- begin
- match req_or_sub with
- | REQ -> (fun () ->
- let msg =
- Zmq.Socket.recv_all socket_in
- in
- let t0 = Unix.gettimeofday () in
- Zmq.Socket.send_all socket_out msg;
- let in_size =
- float_of_int ( List.fold_left (fun accu x -> accu + String.length x) 0 msg )
- /. 8192. /. 1024.
- in
- let msg =
- Zmq.Socket.recv_all socket_out
- in
- let t1 = Unix.gettimeofday () in
- Zmq.Socket.send_all socket_in msg;
- let in_time = t1 -. t0 in
- in_time_sum := !in_time_sum +. in_time;
- in_size_sum := !in_size_sum +. in_size;
- Printf.printf " %16.2f MiB/s -- %16.2f MiB/s\n%!" (in_size /. in_time) (!in_size_sum /. !in_time_sum);
- )
- | SUB -> (fun () ->
- Zmq.Socket.recv_all socket_in |> Zmq.Socket.send_all socket_out)
- end
- else
- begin
- match req_or_sub with
- | REQ -> (fun () ->
- Zmq.Socket.recv_all socket_in |> Zmq.Socket.send_all socket_out;
- Zmq.Socket.recv_all socket_out |> Zmq.Socket.send_all socket_in )
- | SUB -> (fun () ->
- Zmq.Socket.recv_all socket_in |> Zmq.Socket.send_all socket_out)
- end
- in
- *)
let action_in =
match req_or_sub with
diff --git a/ocaml/qptypes_generator.ml b/ocaml/qptypes_generator.ml
index 610b67d1..4431c790 100644
--- a/ocaml/qptypes_generator.ml
+++ b/ocaml/qptypes_generator.ml
@@ -220,22 +220,19 @@ module Perturbation : sig
end = struct
type t =
| EN
- | Barycentric
- | Variance
+ | HF
| SOP
[@@deriving sexp]
let to_string = function
| EN -> \"EN\"
- | Variance -> \"Variance\"
- | Barycentric -> \"Barycentric\"
+ | HF -> \"HF\"
| SOP -> \"SOP\"
let of_string s =
match (String.lowercase_ascii s) with
| \"sop\" -> SOP
| \"en\" -> EN
- | \"variance\" -> Variance
- | \"barycentric\" -> Barycentric
+ | \"hf\" -> HF
| _ -> raise (Invalid_argument (\"Wrong Perturbation type : \"^s))
end
"
diff --git a/scripts/compilation/cache_compile.py b/scripts/compilation/cache_compile.py
index d95adbda..440f6498 100755
--- a/scripts/compilation/cache_compile.py
+++ b/scripts/compilation/cache_compile.py
@@ -1,4 +1,4 @@
-#!/usr/bin/env python2
+#!/usr/bin/env python3
"""
Save the .o from a .f90
and is the .o is asked a second time, retur it
@@ -13,9 +13,9 @@ import re
import shutil
import subprocess
-r = re.compile(ur'-c\s+(\S+\.[fF]90)\s+-o\s+(\S+\.o)')
-p = re.compile(ur'-I IRPF90_temp/\S*\s+')
-mod = re.compile(ur'module\s+(?P\S+).+end\s?module\s+(?P=mod)?',
+r = re.compile(r'-c\s+(\S+\.[fF]90)\s+-o\s+(\S+\.o)')
+p = re.compile(r'-I IRPF90_temp/\S*\s+')
+mod = re.compile(r'module\s+(?P\S+).+end\s?module\s+(?P=mod)?',
re.MULTILINE | re.IGNORECASE)
tmpdir_root = os.environ.get("TMPDIR", failobj="/dev/shm")
diff --git a/scripts/compilation/qp_create_ninja b/scripts/compilation/qp_create_ninja
index 8381d1a2..3d4e56dc 100755
--- a/scripts/compilation/qp_create_ninja
+++ b/scripts/compilation/qp_create_ninja
@@ -1,4 +1,4 @@
-#!/usr/bin/env python2
+#!/usr/bin/env python3
# -*- coding: utf-8 -*-
"""
Usage: qp_create_ninja create (--development | --production)
@@ -24,7 +24,7 @@ except ImportError:
"..",
"quantum_package.rc"))
- print "\n".join(["", "Error:", "source %s" % f, ""])
+ print("\n".join(["", "Error:", "source %s" % f, ""]))
sys.exit(1)
# Compress path
@@ -124,7 +124,7 @@ def dict_module_genelogy_path(d_module_genelogy):
d_module_genelogy
"""
d = dict()
- for module_rel, l_children_rel in d_module_genelogy.iteritems():
+ for module_rel, l_children_rel in d_module_genelogy.items():
module_abs = real_join(QP_SRC, module_rel)
p = Path(module_abs, module_rel)
@@ -235,11 +235,11 @@ def ninja_ezfio_cfg_build(l_util):
"""
l_string = []
- for m in l_util.itervalues():
+ for m in l_util.values():
str_ = "build {1} {2}: build_ezfio_interface {0}"
- l_string += [str_.format(*map(comp_path,(m.ez_cfg.abs, m.ez_interface.abs,
- m.ez_config.abs)))]
+ l_string += [str_.format(*list(map(comp_path,(m.ez_cfg.abs, m.ez_interface.abs,
+ m.ez_config.abs))))]
l_string += [" sub_module = {0}".format(comp_path(m.ez_module.abs))]
l_string += [""]
@@ -257,8 +257,8 @@ def ninja_ezfio_config_build(l_ezfio_config):
file_source = m.path_in_module
file_create = m.path_in_ezfio
- l_string += ["build {0}: build_ezfio_config {1}".format(*map(comp_path,(file_create,
- file_source)))]
+ l_string += ["build {0}: build_ezfio_config {1}".format(*list(map(comp_path,(file_create,
+ file_source))))]
l_string += [""]
return l_string
@@ -291,7 +291,7 @@ def ninja_ezfio_build(l_ezfio_config, l_util):
"""
l_ezfio_config = [i.path_in_ezfio for i in l_ezfio_config]
- l_ezfio_from_cfg = [i.ez_config.abs for i in l_util.itervalues()]
+ l_ezfio_from_cfg = [i.ez_config.abs for i in l_util.values()]
str_ = " ".join(map(comp_path,(l_ezfio_config + l_ezfio_from_cfg)))
l_string = ["build {0}: build_ezfio {1}".format(EZFIO_LIB, str_), ""]
@@ -335,7 +335,7 @@ def ninja_symlink_build(path_module, l_symlink):
""]
for symlink in l_symlink:
- l_string += ["build {0}: build_symlink {1}".format(*map(comp_path,(symlink.destination, symlink.source))), ""]
+ l_string += ["build {0}: build_symlink {1}".format(*list(map(comp_path,(symlink.destination, symlink.source)))), ""]
return l_string
@@ -360,7 +360,7 @@ def ninja_gitignore_build(path_module, d_binaries, l_symlink):
path_gitignore = comp_path(join(path_module.abs, ".gitignore"))
- l_b = map(comp_path,[i.abs for i in d_binaries[path_module]])
+ l_b = list(map(comp_path,[i.abs for i in d_binaries[path_module]]))
root = "build {0}: build_gitignore {1}".format(path_gitignore,
" ".join(l_b))
@@ -420,9 +420,9 @@ def get_file_dependency(d_info_module):
"""
d_irp = defaultdict(dict)
- for module, l_children in d_info_module.iteritems():
+ for module, l_children in d_info_module.items():
- for key, values in get_l_file_for_module(module).iteritems():
+ for key, values in get_l_file_for_module(module).items():
if key in ["l_src"]:
values = [join(module.abs, o) for o in values]
if key in ["l_obj"]:
@@ -431,7 +431,7 @@ def get_file_dependency(d_info_module):
d_irp[module][key] = values
for children in l_children:
- for key, values in get_l_file_for_module(children).iteritems():
+ for key, values in get_l_file_for_module(children).items():
if key in ["l_src"]:
values = [join(module.abs, children.rel, o)
for o in values]
@@ -495,10 +495,10 @@ def ninja_irpf90_make_build(path_module, l_needed_molule, d_irp):
# D e p e n d a n c y #
# ~#~#~#~#~#~#~#~#~#~ #
- l_depend = map(comp_path,d_irp[path_module]["l_depend"])
- l_src = map(comp_path,d_irp[path_module]["l_src"])
- l_obj = map(comp_path,d_irp[path_module]["l_obj"])
- l_template = map(comp_path,d_irp[path_module]["l_template"])
+ l_depend = list(map(comp_path,d_irp[path_module]["l_depend"]))
+ l_src = list(map(comp_path,d_irp[path_module]["l_src"]))
+ l_obj = list(map(comp_path,d_irp[path_module]["l_obj"]))
+ l_template = list(map(comp_path,d_irp[path_module]["l_template"]))
if l_needed_molule:
l_symlink = ["l_symlink_{0}".format(path_module.rel)]
@@ -511,7 +511,7 @@ def ninja_irpf90_make_build(path_module, l_needed_molule, d_irp):
# N i n j a _ b u i l d #
# ~#~#~#~#~#~#~#~#~#~#~ #
- l_include_dir = ["-I {0}".format(m.rel) for m in l_needed_molule]
+ l_include_dir = ["-I {0}".format(m.rel) for m in l_needed_molule]
l_string = [
"build {0}: build_irpf90.ninja {1}".format(str_creation, str_depend),
@@ -544,6 +544,7 @@ def get_binaries(path_module):
stdout=subprocess.PIPE,
stderr=subprocess.PIPE)
stdout, stderr = process.communicate()
+ stdout = stdout.decode()
except OSError:
return []
else:
@@ -641,7 +642,7 @@ def ninja_binaries_build(path_module, l_children, d_binaries):
# ~#~#~ #
ninja_module_path = join(comp_path(path_module.abs), "IRPF90_temp/build.ninja")
- l_abs_bin = map(comp_path,[binary.abs for binary in d_binaries[path_module]])
+ l_abs_bin = list(map(comp_path,[binary.abs for binary in d_binaries[path_module]]))
# ~#~#~#~#~#~ #
# s t r i n g #
@@ -658,7 +659,7 @@ def ninja_binaries_build(path_module, l_children, d_binaries):
def ninja_module_build(path_module, d_binaries):
- l_abs_bin = map(comp_path,[binary.abs for binary in d_binaries[path_module]])
+ l_abs_bin = list(map(comp_path,[binary.abs for binary in d_binaries[path_module]]))
path_readme = os.path.join(comp_path(path_module.abs), "README.rst")
@@ -829,14 +830,14 @@ if __name__ == "__main__":
dict_root = module_instance.dict_root
dict_root_path = dict_module_genelogy_path(dict_root)
- l_all_module = d_genealogy_path.keys()
+ l_all_module = list(d_genealogy_path.keys())
# ~#~#~#~#~#~#~#~#~#~#~#~#~ #
# M o d u l e _ t o _ i r p #
# ~#~#~#~#~#~#~#~#~#~#~#~#~ #
d_binaries = get_dict_binaries(l_all_module, mode="development")
- l_module = d_binaries.keys()
+ l_module = list(d_binaries.keys())
# ~#~#~#~#~#~#~#~#~#~#~#~ #
diff --git a/scripts/compilation/read_compilation_cfg.py b/scripts/compilation/read_compilation_cfg.py
index 7a9af801..45518701 100755
--- a/scripts/compilation/read_compilation_cfg.py
+++ b/scripts/compilation/read_compilation_cfg.py
@@ -1,8 +1,8 @@
-#!/usr/bin/env python2
+#!/usr/bin/env python3
# -*- coding: utf-8 -*-
import os, sys
-import ConfigParser
+import configparser
def get_l_option_section(config):
@@ -17,10 +17,10 @@ def get_compilation_option(pwd_cfg, flag_name):
Return the flag compilation of a compile.cfg located in pwd_cfg
"""
if not os.path.isfile(pwd_cfg):
- print "Configuration file %s not found"%(pwd_cfg)
+ print("Configuration file %s not found"%(pwd_cfg))
sys.exit(1)
- config = ConfigParser.ConfigParser()
+ config = configparser.ConfigParser(inline_comment_prefixes=(';','#'))
config.read(pwd_cfg)
if flag_name == "FC" and config.getboolean("OPTION","CACHE"):
@@ -33,7 +33,7 @@ def get_compilation_option(pwd_cfg, flag_name):
for section in ["COMMON"] + l_option_section:
try:
l.extend(config.get(section, flag_name).split())
- except ConfigParser.NoOptionError:
+ except configparser.NoOptionError:
pass
return " ".join(l)
@@ -43,5 +43,5 @@ if __name__ == '__main__':
qpackage_root = os.environ['QP_ROOT']
pwd_cfg = os.path.join(qpackage_root, "config/ifort_gpi2.cfg")
- print get_compilation_option(pwd_cfg, "FC")
- print get_compilation_option(pwd_cfg, "FCFLAGS")
+ print(get_compilation_option(pwd_cfg, "FC"))
+ print(get_compilation_option(pwd_cfg, "FCFLAGS"))
diff --git a/scripts/ezfio_interface/ei_handler.py b/scripts/ezfio_interface/ei_handler.py
index 23a0ce53..446d60d0 100755
--- a/scripts/ezfio_interface/ei_handler.py
+++ b/scripts/ezfio_interface/ei_handler.py
@@ -1,4 +1,4 @@
-#!/usr/bin/env python2
+#!/usr/bin/env python3
# -*- coding: utf-8 -*-
"""
Welcome to the ei_handler.
@@ -72,7 +72,7 @@ import sys
import os
import os.path
-import ConfigParser
+import configparser
from collections import defaultdict
from collections import namedtuple
@@ -220,8 +220,8 @@ def get_dict_config_file(module_obj):
# L o a d _ C o n f i g #
# ~#~#~#~#~#~#~#~#~#~#~ #
- config_file = ConfigParser.ConfigParser()
- config_file.readfp(open(module_obj.path))
+ config_file = configparser.ConfigParser()
+ config_file.read_file(open(module_obj.path))
# ~#~#~#~#~#~#~#~#~ #
# F i l l _ d i c t #
@@ -229,7 +229,7 @@ def get_dict_config_file(module_obj):
def error(o, p, c):
"o option ; p provider_name ;c module_obj.path"
- print "You need a {0} for {1} in {2}".format(o, p, c)
+ print("You need a {0} for {1} in {2}".format(o, p, c))
for section in config_file.sections():
# pvd = provider
@@ -245,13 +245,13 @@ def get_dict_config_file(module_obj):
# Check if type is avalaible
try:
type_ = config_file.get(section, "type").strip()
- except ConfigParser.NoOptionError:
+ except configparser.NoOptionError:
error("type", pvd, module_obj.path)
sys.exit(1)
if type_ not in type_dict:
- print "{0} not avalaible. Choose in:".format(type_).strip()
- print ", ".join(sorted([i for i in type_dict]))
+ print("{0} not avalaible. Choose in:".format(type_).strip())
+ print(", ".join(sorted([i for i in type_dict])))
sys.exit(1)
else:
d[pvd]["type"] = type_dict[type_]
@@ -259,18 +259,18 @@ def get_dict_config_file(module_obj):
# Fill the dict with REQUIRED information
try:
d[pvd]["doc"] = config_file.get(section, "doc")
- except ConfigParser.NoOptionError:
+ except configparser.NoOptionError:
error("doc", pvd, module_obj.path)
sys.exit(1)
try:
interface = [i.lower().strip() for i in config_file.get(section, "interface").split(",")]
- except ConfigParser.NoOptionError:
+ except configparser.NoOptionError:
error("doc", pvd, module_obj.path)
sys.exit(1)
else:
if not any(i in ["ezfio", "provider", "ocaml"] for i in interface):
- print "Bad keyword for interface for {0}".format(pvd)
+ print("Bad keyword for interface for {0}".format(pvd))
sys.exit(1)
else:
d[pvd]["interface"] = interface
@@ -279,7 +279,7 @@ def get_dict_config_file(module_obj):
for option in l_info_optional:
try:
d[pvd][option] = config_file.get(section, option).lower()
- except ConfigParser.NoOptionError:
+ except configparser.NoOptionError:
if option in d_default:
d[pvd][option] = d_default[option]
@@ -287,7 +287,7 @@ def get_dict_config_file(module_obj):
try:
default_raw = config_file.get(section, "default")
- except ConfigParser.NoOptionError:
+ except configparser.NoOptionError:
if "ocaml" in d[pvd]["interface"]:
error("default", pvd, module_obj.path)
sys.exit(1)
@@ -322,7 +322,7 @@ def create_ezfio_provider(dict_ezfio_cfg):
dict_code_provider = dict()
ez_p = EZFIO_Provider()
- for provider_name, dict_info in dict_ezfio_cfg.iteritems():
+ for provider_name, dict_info in dict_ezfio_cfg.items():
if "provider" in dict_info["interface"]:
ez_p.set_type(dict_info['type'].fortran)
ez_p.set_name(provider_name)
@@ -364,7 +364,7 @@ def save_ezfio_provider(path_head, dict_code_provider):
"! from file {0}/EZFIO.cfg".format(path_head),
"\n"]
- l_output += [code for code in dict_code_provider.values()]
+ l_output += [code for code in list(dict_code_provider.values())]
output = "\n".join(l_output)
@@ -381,22 +381,22 @@ def create_ezfio_stuff(dict_ezfio_cfg, config_or_default="config"):
def size_format_to_ezfio(size_raw):
"""
If size_raw == "=" is a formula -> do nothing; return
- Else convert the born of a multidimential array
+ Else convert the range of a multidimential array
(12,begin:end) into (12,begin+end+1) for example
- If the value are between parenthses -> do nothing; return
+ If the values are between parenthses -> do nothing; return
"""
size_raw = str(size_raw)
if size_raw.startswith('='):
size_convert = size_raw.replace('.', '_')
else:
- size_raw = provider_info["size"].translate(None, "()")
+ size_raw = provider_info["size"].translate(str.maketrans("","","()"))
size_raw = size_raw.replace('.', '_')
a_size_raw = []
for dim in size_raw.split(","):
try:
- (begin, end) = map(str.strip, dim.split(":"))
+ (begin, end) = list(map(str.strip, dim.split(":")))
except ValueError:
a_size_raw.append(dim)
else:
@@ -423,7 +423,7 @@ def create_ezfio_stuff(dict_ezfio_cfg, config_or_default="config"):
lenmax_name = max([len(i) for i in dict_ezfio_cfg])
lenmax_type = max([len(i["type"].fortran)
- for i in dict_ezfio_cfg.values()])
+ for i in list(dict_ezfio_cfg.values())])
str_name_format = create_format_string(lenmax_name + 2)
str_type_format = create_format_string(lenmax_type + 2)
@@ -433,15 +433,15 @@ def create_ezfio_stuff(dict_ezfio_cfg, config_or_default="config"):
# ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~# #
# Checking is many ezfio_dir provided
- l_ezfio_dir = [d['ezfio_dir'] for d in dict_ezfio_cfg.values()]
+ l_ezfio_dir = [d['ezfio_dir'] for d in list(dict_ezfio_cfg.values())]
if not l_ezfio_dir.count(l_ezfio_dir[0]) == len(l_ezfio_dir):
- print >> sys.stderr, "You have many ezfio_dir. Not supported yet"
+ print("You have many ezfio_dir. Not supported yet", file=sys.stderr)
raise TypeError
else:
result = [l_ezfio_dir[0]]
- for provider_name, provider_info in sorted(dict_ezfio_cfg.iteritems()):
+ for provider_name, provider_info in sorted(dict_ezfio_cfg.items()):
# Get the value from dict
name_raw = provider_info["ezfio_name"].lower()
@@ -532,7 +532,7 @@ def create_ocaml_input(dict_ezfio_cfg, module_lower):
l_type = []
l_doc = []
- for k, v in dict_ezfio_cfg.iteritems():
+ for k, v in dict_ezfio_cfg.items():
if "ocaml" in v['interface']:
l_ezfio_name.append(v['ezfio_name'])
l_type.append(v["type"])
@@ -580,7 +580,7 @@ def create_ocaml_input(dict_ezfio_cfg, module_lower):
'(* =~=~=~==~=~~=~=~=~=~=~=~=~ *)',
""]
- for provider_name, d_val in sorted(dict_ezfio_cfg.iteritems()):
+ for provider_name, d_val in sorted(dict_ezfio_cfg.items()):
if 'default' not in d_val:
continue
@@ -655,7 +655,7 @@ def get_l_module_with_auto_generate_ocaml_lower():
l_module_lower = []
import re
- p = re.compile(ur'interface:.*ocaml')
+ p = re.compile(r'interface:.*ocaml')
for f in l_folder:
path = "{0}/{1}/EZFIO.cfg".format(QP_SRC, f)
@@ -782,7 +782,7 @@ if __name__ == "__main__":
#
if arguments["list_supported_types"]:
for i in sorted(get_type_dict()):
- print i
+ print(i)
sys.exit(0)
if arguments["ocaml_global"]:
diff --git a/scripts/ezfio_interface/ezfio_generate_ocaml.py b/scripts/ezfio_interface/ezfio_generate_ocaml.py
index 3c905122..191470d8 100755
--- a/scripts/ezfio_interface/ezfio_generate_ocaml.py
+++ b/scripts/ezfio_interface/ezfio_generate_ocaml.py
@@ -1,4 +1,4 @@
-#!/usr/bin/env python2
+#!/usr/bin/env python3
"""
This program generates all the
OCaml templates needed by qp_edit
@@ -17,12 +17,12 @@ class EZFIO_ocaml(object):
def __init__(self, **kwargs):
- for k, v in kwargs.iteritems():
+ for k, v in kwargs.items():
try:
- exec "self.{0} = {1}".format(k, v)
+ exec("self.{0} = {1}".format(k, v))
except NameError:
- exec "self.{0} = '{1}'".format(k, v)
+ exec("self.{0} = '{1}'".format(k, v))
@property
def Ocaml_type(self):
@@ -39,7 +39,7 @@ class EZFIO_ocaml(object):
def check_if_init(self, l_arg, name):
for i in l_arg:
try:
- exec "self.{0}".format(i)
+ exec("self.{0}".format(i))
except AttributeError:
msg = "You need to provide a '{0}' for creating {1}"
raise KeyError(msg.format(i, name))
diff --git a/scripts/ezfio_interface/ezfio_generate_provider.py b/scripts/ezfio_interface/ezfio_generate_provider.py
index 46df7e5e..4b43a88a 100755
--- a/scripts/ezfio_interface/ezfio_generate_provider.py
+++ b/scripts/ezfio_interface/ezfio_generate_provider.py
@@ -1,4 +1,4 @@
-#!/usr/bin/env python2
+#!/usr/bin/env python3
__author__ = "Applencourt PEP8"
__date__ = "jeudi 26 mars 2015, 12:49:35 (UTC+0100)"
@@ -88,7 +88,7 @@ END_PROVIDER
def __init__(self):
self.values = "type doc name ezfio_dir ezfio_name write output".split()
for v in self.values:
- exec "self.{0} = None".format(v)
+ exec("self.{0} = None".format(v))
def __repr__(self):
self.set_write()
@@ -96,7 +96,7 @@ END_PROVIDER
for v in self.values:
if not v:
msg = "Error : %s is not set in EZFIO.cfg" % (v)
- print >>sys.stderr, msg
+ print(msg, file=sys.stderr)
sys.exit(1)
if "size" not in self.__dict__:
self.__dict__["size"] = ""
@@ -167,7 +167,7 @@ def test_module():
T.set_ezfio_dir("Hartree_Fock")
T.set_ezfio_name("thresh_SCF")
T.set_output("output_Hartree_Fock")
- print T
+ print(T)
if __name__ == '__main__':
test_module()
diff --git a/scripts/generate_h_apply.py b/scripts/generate_h_apply.py
index 0f63308b..abfea976 100644
--- a/scripts/generate_h_apply.py
+++ b/scripts/generate_h_apply.py
@@ -1,4 +1,4 @@
-#!/usr/bin/env python2
+#!/usr/bin/env python3
import os
@@ -105,7 +105,6 @@ class H_apply(object):
s["do_mono_excitations"] = d[do_mono_exc]
s["do_double_excitations"] = d[do_double_exc]
s["keys_work"] += "call fill_H_apply_buffer_no_selection(key_idx,keys_out,N_int,iproc)"
-
s["filter_integrals"] = "array_pairs = .True."
if SingleRef:
s["filter_integrals"] = """
@@ -131,9 +130,15 @@ class H_apply(object):
!$OMP END PARALLEL
call dsort(H_jj,iorder,N_det)
- do k=1,N_states
- psi_coef(iorder(k),k) = 1.d0
- enddo
+ if (is_complex) then
+ do k=1,N_states
+ psi_coef_complex(iorder(k),k) = (1.d0,0.d0)
+ enddo
+ else
+ do k=1,N_states
+ psi_coef(iorder(k),k) = 1.d0
+ enddo
+ endif
deallocate(H_jj,iorder)
"""
@@ -142,7 +147,11 @@ class H_apply(object):
if (s2_eig) then
call make_s2_eigenfunction
endif
- SOFT_TOUCH psi_det psi_coef N_det
+ if (is_complex) then
+ SOFT_TOUCH psi_det psi_coef_complex N_det
+ else
+ SOFT_TOUCH psi_det psi_coef N_det
+ endif
"""
s["printout_now"] = """write(6,*) &
100.*float(i_generator)/float(N_det_generators), '% in ', wall_1-wall_0, 's'"""
@@ -156,7 +165,7 @@ class H_apply(object):
def __repr__(self):
buffer = self.template
- for key,value in self.data.items():
+ for key,value in list(self.data.items()):
buffer = buffer.replace('$'+key, value)
return buffer
diff --git a/scripts/hello.py b/scripts/hello.py
index c533a0f4..a575026e 100644
--- a/scripts/hello.py
+++ b/scripts/hello.py
@@ -1,4 +1,4 @@
-#!/usr/bin/env python2
+#!/usr/bin/env python3
import random
@@ -131,8 +131,8 @@ _ __ `/___ __ \__ ___/__ __ \
""" ]
- print random.choice(hello)
- print "\n -- Quantum Package Shell --\n"
+ print(random.choice(hello))
+ print("\n -- Quantum Package Shell --\n")
diff --git a/scripts/module/module_handler.py b/scripts/module/module_handler.py
index 160a1ce9..a6bb6d3f 100755
--- a/scripts/module/module_handler.py
+++ b/scripts/module/module_handler.py
@@ -1,4 +1,4 @@
-#!/usr/bin/env python2
+#!/usr/bin/env python3
# -*- coding: utf-8 -*-
"""
Module utilitary
@@ -25,7 +25,7 @@ try:
from docopt import docopt
from qp_path import QP_SRC, QP_ROOT, QP_PLUGINS, QP_EZFIO
except ImportError:
- print "source .quantum_package.rc"
+ print("source .quantum_package.rc")
raise
@@ -50,6 +50,7 @@ def get_binaries(path_module):
stdout=subprocess.PIPE,
stderr=subprocess.PIPE)
stdout, stderr = process.communicate()
+ stdout = stdout.decode()
except OSError:
return []
else:
@@ -106,9 +107,9 @@ def get_l_module_descendant(d_child, l_module):
try:
l.extend(get_l_module_descendant(d_child, d_child[module]))
except KeyError:
- print >> sys.stderr, "Error: "
- print >> sys.stderr, "`{0}` is not a submodule".format(module)
- print >> sys.stderr, "Check the typo (spelling, case, '/', etc.) "
+ print("Error: ", file=sys.stderr)
+ print("`{0}` is not a submodule".format(module), file=sys.stderr)
+ print("Check the typo (spelling, case, '/', etc.) ", file=sys.stderr)
sys.exit(1)
return list(set(l))
@@ -120,7 +121,7 @@ class ModuleHandler():
@property
def l_module(self):
- return self.dict_child.keys()
+ return list(self.dict_child.keys())
@property
def dict_parent(self):
@@ -132,7 +133,7 @@ class ModuleHandler():
d = {}
for module_name in d_child:
- d[module_name] = [i for i in d_child.keys()
+ d[module_name] = [i for i in list(d_child.keys())
if module_name in d_child[i]]
return d
@@ -151,8 +152,8 @@ class ModuleHandler():
d[module_name] = get_l_module_descendant(d_child,
d_child[module_name])
except KeyError:
- print "Check NEED for {0}".format(
- module_name)
+ print("Check NEED for {0}".format(
+ module_name))
sys.exit(1)
return d
@@ -185,7 +186,7 @@ class ModuleHandler():
for e in d_desc[module]:
d[e] = 1
- return d.keys()
+ return list(d.keys())
def l_reduce_tree(self, l_module):
"""For a list of module in input return only the root"""
@@ -218,8 +219,8 @@ if __name__ == '__main__':
for module in l_module:
if not is_module(module):
- print "{0} is not a valid module. Abort".format(module)
- print "No NEED in it"
+ print("{0} is not a valid module. Abort".format(module))
+ print("No NEED in it")
sys.exit(1)
m = ModuleHandler()
@@ -227,7 +228,7 @@ if __name__ == '__main__':
if arguments['print_descendant']:
for module in l_module:
- print " ".join(sorted(m.l_descendant_unique([module])))
+ print(" ".join(sorted(m.l_descendant_unique([module]))))
if arguments["clean"]:
diff --git a/scripts/perturbation.py b/scripts/perturbation.py
index cefb89b2..0fe6cfc8 100644
--- a/scripts/perturbation.py
+++ b/scripts/perturbation.py
@@ -1,4 +1,4 @@
-#!/usr/bin/env python2
+#!/usr/bin/env python3
import os
from qp_path import QP_SRC
@@ -7,7 +7,7 @@ Pert_dir = os.path.join(QP_SRC,"perturbation")
perturbations = []
-for filename in filter(lambda x: x.endswith(".irp.f"), os.listdir(Pert_dir)):
+for filename in [x for x in os.listdir(Pert_dir) if x.endswith(".irp.f")]:
filename = os.path.join(Pert_dir,filename)
file = open(filename,'r')
@@ -22,6 +22,6 @@ for filename in filter(lambda x: x.endswith(".irp.f"), os.listdir(Pert_dir)):
if __name__ == '__main__':
- print 'Perturbations:'
+ print('Perturbations:')
for k in perturbations:
- print '* ', k
+ print('* ', k)
diff --git a/scripts/utility/get_groups b/scripts/utility/get_groups
index 0d79cae2..418ea6ec 100755
--- a/scripts/utility/get_groups
+++ b/scripts/utility/get_groups
@@ -1,7 +1,7 @@
-#!/usr/bin/env python2
+#!/usr/bin/env python3
# -*- coding: utf-8 -*-
-import urllib
+import urllib.request, urllib.parse, urllib.error
import sys
from bs4 import BeautifulSoup
@@ -35,11 +35,11 @@ def clean_up(text):
return False
else:
return y[0] in irred
- data = filter(f,data)[:len(irred)]
+ data = list(filter(f,data))[:len(irred)]
for line in data:
s = line.replace('*','').split()
l = irred[s[0]]
- data[l] = map(float,s[1:len(irred)+1])
+ data[l] = list(map(float,s[1:len(irred)+1]))
d = {}
e = {}
@@ -48,23 +48,23 @@ def clean_up(text):
for k in sop:
e[sop[k]] = k
n = len(irred)
- print "Group\t", group, "\nn\t", n
- print "\n \tIrred \tOperation"
+ print("Group\t", group, "\nn\t", n)
+ print("\n \tIrred \tOperation")
for i in range(n):
- print "%4d \t %s \t %s"%(i+1, d[i].ljust(10), e[i].ljust(10))
+ print("%4d \t %s \t %s"%(i+1, d[i].ljust(10), e[i].ljust(10)))
- print "\nTable\n ",
+ print("\nTable\n ", end=' ')
for j in range(n):
- print "%8s "%(str(j+1).center(8)),
+ print("%8s "%(str(j+1).center(8)), end=' ')
for i in range(n):
- print "\n%4d "%(i+1),
+ print("\n%4d "%(i+1), end=' ')
for j in range(n):
- print "%8.5f "%(data[i][j]),
- print "\n"
+ print("%8.5f "%(data[i][j]), end=' ')
+ print("\n")
def main():
for group in sys.argv[1:]:
- f = urllib.urlopen(address%(group))
+ f = urllib.request.urlopen(address%(group))
html = f.read().split('\n',1)[1]
text = clean_up(html)
diff --git a/scripts/utility/qp_bitmasks.py b/scripts/utility/qp_bitmasks.py
index 5107576b..38aa48d7 100644
--- a/scripts/utility/qp_bitmasks.py
+++ b/scripts/utility/qp_bitmasks.py
@@ -1,4 +1,4 @@
-#!/usr/bin/env python2
+#!/usr/bin/env python3
BIT_KIND_SIZE=64
diff --git a/scripts/utility/qp_clean_source_files.sh b/scripts/utility/qp_clean_source_files.sh
new file mode 100755
index 00000000..e8f42123
--- /dev/null
+++ b/scripts/utility/qp_clean_source_files.sh
@@ -0,0 +1,40 @@
+#!/bin/bash
+#
+# Cleans the source files from non-ascii characters
+#
+# Tue Mar 31 18:28:42 CEST 2020
+#
+
+function help() {
+ cat << EOF
+Cleans the source files of QP from non-ascii characters.
+
+Usage:
+
+ $(basename $0) [-h|--help]
+
+Options:
+
+ -h --help Prints the help message
+
+EOF
+ exit 0
+}
+
+# Check the QP_ROOT directory
+if [[ -z ${QP_ROOT} ]] ; then
+ echo "The QP_ROOT environment variable is not set."
+ echo "Please reload the quantum_package.rc file."
+ exit 1
+fi
+
+
+FILES=$(grep -e "[\x{00FF}-\x{FFFF}]" ${QP_ROOT}/src/*/*.f | cut -d ':' -f 1 | sort | uniq)
+for F in $FILES ; do
+ echo "Cleaning $F"
+# vim -c "% s/\%xA0/ /g" -c ":wq" $F
+ perl -pi -e 's/[^[:ascii:]]/ /g' $F
+done
+
+
+
diff --git a/scripts/utility/qp_path.py b/scripts/utility/qp_path.py
index 0844c06f..11756920 100644
--- a/scripts/utility/qp_path.py
+++ b/scripts/utility/qp_path.py
@@ -1,13 +1,14 @@
-#!/usr/bin/env python2
+#!/usr/bin/env python3
# -*- coding: utf-8 -*-
+
import os
import sys
try:
QP_ROOT = os.environ['QP_ROOT']
except:
- print "source quantum_package.rc"
+ print("source quantum_package.rc")
sys.exit(1)
else:
QP_EZFIO = os.environ["QP_EZFIO"]
diff --git a/src/README.rst b/src/README.rst
index 9b987305..9bfd147f 100644
--- a/src/README.rst
+++ b/src/README.rst
@@ -1,3 +1,51 @@
==========================
The core modules of the QP
==========================
+
+*** How are handled the DFT functionals in QP2 ?
+================================================
+ The Exchange and Correlation energies/potentials can be accessed by the following providers
+ energy_x
+ energy_c
+ potential_x_alpha_ao
+ potential_c_alpha_ao
+ potential_x_beta_ao
+ potential_c_beta_ao
+
+ These providers are automatically linked to the providers of the actual exchange/correlation energies of a given functional
+ through the character keywords
+ "exchange_functional"
+ "correlation_functional"
+
+ All the providers for the available functionals are in the folder "functionals", with one file "my_functional.irp.f" per functional.
+
+ Ex : if "exchange_functional" == "sr_pbe", then energy_x will contain the exchange correlation functional defined in "functiona/sr_pbe.irp.f", which corresponds to the short-range PBE functional (at the value mu_erf for the range separation parameter)
+
+
+*** How to add a new functional in QP2
+======================================
+
+ Creating a new functional and propagating it through the whole QP2 programs is easy as all dependencies are handled by a script.
+
+ To do so, let us assume that the name of your functional is "my_func".
+ Then you just have to create the file "my_func.irp.f" in the folder "functional" which shoud contain
+
+ +) if you're adding an exchange functional, then create the provider "energy_x_my_func"
+
+ +) if you're adding a correlation functional, create the provider "energy_c_my_func"
+
+ +) if you want to add the echange potentials, create the providers "potential_x_alpha_ao_my_func", "potential_x_beta_ao_my_func" which are the exchange potentials on the AO basis for the alpha/beta electrons
+
+ +) if you want to add the correlation potentials, create the providers "potential_c_alpha_ao_my_func", "potential_c_beta_ao_my_func" which are the correlation potentials on the AO basis for the alpha/beta electrons
+
+ That's all :)
+
+ Then, when running whatever DFT calculation or accessing/using the providers:
+ energy_x
+ energy_c
+ potential_x_alpha_ao
+ potential_c_alpha_ao
+ potential_x_beta_ao
+ potential_c_beta_ao
+
+ if exchange_functional = mu_func, then you will automatically have access to what you need, such as kohn sham orbital optimization and so on ...
diff --git a/src/ao_basis/EZFIO.cfg b/src/ao_basis/EZFIO.cfg
index 337b1fee..2d9dd2fb 100644
--- a/src/ao_basis/EZFIO.cfg
+++ b/src/ao_basis/EZFIO.cfg
@@ -55,9 +55,20 @@ doc: If |true|, use |AOs| in Cartesian coordinates (6d,10f,...)
interface: ezfio, provider
default: false
+[ao_normalized]
+type: logical
+doc: Use normalized basis functions
+interface: ezfio, provider
+default: true
+
+[primitives_normalized]
+type: logical
+doc: Use normalized primitive functions
+interface: ezfio, provider
+default: true
+
[ao_num_per_kpt]
type: integer
-doc: Number of |AOs| per kpt
-default: =(ao_basis.ao_num/nuclei.kpt_num)
-interface: ezfio
+doc: Max number of |AOs| per kpt
+interface: ezfio, provider
diff --git a/src/ao_basis/aos.irp.f b/src/ao_basis/aos.irp.f
index f2bf16f0..e95ac711 100644
--- a/src/ao_basis/aos.irp.f
+++ b/src/ao_basis/aos.irp.f
@@ -20,25 +20,38 @@ END_PROVIDER
C_A(2) = 0.d0
C_A(3) = 0.d0
ao_coef_normalized = 0.d0
+
do i=1,ao_num
powA(1) = ao_power(i,1)
powA(2) = ao_power(i,2)
powA(3) = ao_power(i,3)
- do j=1,ao_prim_num(i)
- call overlap_gaussian_xyz(C_A,C_A,ao_expo(i,j),ao_expo(i,j),powA,powA,overlap_x,overlap_y,overlap_z,norm,nz)
- ao_coef_normalized(i,j) = ao_coef(i,j)/sqrt(norm)
- enddo
+ ! Normalization of the primitives
+ if (primitives_normalized) then
+ do j=1,ao_prim_num(i)
+ call overlap_gaussian_xyz(C_A,C_A,ao_expo(i,j),ao_expo(i,j),powA,powA,overlap_x,overlap_y,overlap_z,norm,nz)
+ ao_coef_normalized(i,j) = ao_coef(i,j)/sqrt(norm)
+ enddo
+ else
+ do j=1,ao_prim_num(i)
+ ao_coef_normalized(i,j) = ao_coef(i,j)
+ enddo
+ endif
+
! Normalization of the contracted basis functions
- norm = 0.d0
- do j=1,ao_prim_num(i)
- do k=1,ao_prim_num(i)
- call overlap_gaussian_xyz(C_A,C_A,ao_expo(i,j),ao_expo(i,k),powA,powA,overlap_x,overlap_y,overlap_z,c,nz)
- norm = norm+c*ao_coef_normalized(i,j)*ao_coef_normalized(i,k)
- enddo
- enddo
- ao_coef_normalization_factor(i) = 1.d0/sqrt(norm)
+ if (ao_normalized) then
+ norm = 0.d0
+ do j=1,ao_prim_num(i)
+ do k=1,ao_prim_num(i)
+ call overlap_gaussian_xyz(C_A,C_A,ao_expo(i,j),ao_expo(i,k),powA,powA,overlap_x,overlap_y,overlap_z,c,nz)
+ norm = norm+c*ao_coef_normalized(i,j)*ao_coef_normalized(i,k)
+ enddo
+ enddo
+ ao_coef_normalization_factor(i) = 1.d0/sqrt(norm)
+ else
+ ao_coef_normalization_factor(i) = 1.d0
+ endif
enddo
END_PROVIDER
diff --git a/src/ao_basis/aos_cplx.irp.f b/src/ao_basis/aos_cplx.irp.f
index afec0548..f571b28d 100644
--- a/src/ao_basis/aos_cplx.irp.f
+++ b/src/ao_basis/aos_cplx.irp.f
@@ -1,7 +1,7 @@
-BEGIN_PROVIDER [ integer, ao_num_per_kpt ]
- implicit none
- BEGIN_DOC
- ! number of aos per kpt.
- END_DOC
- ao_num_per_kpt = ao_num/kpt_num
-END_PROVIDER
+!BEGIN_PROVIDER [ integer, ao_num_per_kpt ]
+! implicit none
+! BEGIN_DOC
+! ! number of aos per kpt.
+! END_DOC
+! ao_num_per_kpt = ao_num/kpt_num
+!END_PROVIDER
diff --git a/src/ao_one_e_ints/EZFIO.cfg b/src/ao_one_e_ints/EZFIO.cfg
index a958b45b..746b0357 100644
--- a/src/ao_one_e_ints/EZFIO.cfg
+++ b/src/ao_one_e_ints/EZFIO.cfg
@@ -122,3 +122,9 @@ doc: Read/Write |AO| one-electron integrals from/to disk [ Write | Read | None ]
interface: ezfio,provider,ocaml
default: None
+
+[lin_dep_cutoff]
+type: Threshold
+doc: Remove linear dependencies when the eigenvalues of the overlap matrix are below this value
+interface: ezfio,provider,ocaml
+default: 1.e-6
diff --git a/src/ao_one_e_ints/ao_one_e_ints.irp.f b/src/ao_one_e_ints/ao_one_e_ints.irp.f
index 9e18e5de..01daf045 100644
--- a/src/ao_one_e_ints/ao_one_e_ints.irp.f
+++ b/src/ao_one_e_ints/ao_one_e_ints.irp.f
@@ -14,9 +14,6 @@
ELSE
ao_one_e_integrals = ao_integrals_n_e + ao_kinetic_integrals
- IF (DO_PSEUDO) THEN
- ao_one_e_integrals += ao_pseudo_integrals
- ENDIF
ENDIF
DO j = 1, ao_num
diff --git a/src/ao_one_e_ints/ao_ortho_cano.irp.f b/src/ao_one_e_ints/ao_ortho_cano.irp.f
index 6d35f2cd..2c1d00c2 100644
--- a/src/ao_one_e_ints/ao_ortho_cano.irp.f
+++ b/src/ao_one_e_ints/ao_ortho_cano.irp.f
@@ -79,7 +79,7 @@ BEGIN_PROVIDER [ double precision, ao_cart_to_sphe_inv, (ao_cart_to_sphe_num,ao_
call get_pseudo_inverse(ao_cart_to_sphe_coef,size(ao_cart_to_sphe_coef,1),&
ao_num,ao_cart_to_sphe_num, &
- ao_cart_to_sphe_inv, size(ao_cart_to_sphe_inv,1))
+ ao_cart_to_sphe_inv, size(ao_cart_to_sphe_inv,1), lin_dep_cutoff)
END_PROVIDER
@@ -107,16 +107,13 @@ END_PROVIDER
ao_ortho_canonical_coef(i,i) = 1.d0
enddo
-!call ortho_lowdin(ao_overlap,size(ao_overlap,1),ao_num,ao_ortho_canonical_coef,size(ao_ortho_canonical_coef,1),ao_num)
-!ao_ortho_canonical_num=ao_num
-!return
-
+ call write_double(6, lin_dep_cutoff, "Linear dependencies cut-off")
if (ao_cartesian) then
ao_ortho_canonical_num = ao_num
call ortho_canonical(ao_overlap,size(ao_overlap,1), &
ao_num,ao_ortho_canonical_coef,size(ao_ortho_canonical_coef,1), &
- ao_ortho_canonical_num)
+ ao_ortho_canonical_num, lin_dep_cutoff)
else
@@ -131,7 +128,7 @@ END_PROVIDER
ao_ortho_canonical_num = ao_cart_to_sphe_num
call ortho_canonical(ao_cart_to_sphe_overlap, size(ao_cart_to_sphe_overlap,1), &
- ao_cart_to_sphe_num, S, size(S,1), ao_ortho_canonical_num)
+ ao_cart_to_sphe_num, S, size(S,1), ao_ortho_canonical_num, lin_dep_cutoff)
call dgemm('N','N', ao_num, ao_ortho_canonical_num, ao_cart_to_sphe_num, 1.d0, &
ao_cart_to_sphe_coef, size(ao_cart_to_sphe_coef,1), &
diff --git a/src/ao_one_e_ints/ao_ortho_cano_cplx.irp.f b/src/ao_one_e_ints/ao_ortho_cano_cplx.irp.f
index 87a30d2d..1245ae6e 100644
--- a/src/ao_one_e_ints/ao_ortho_cano_cplx.irp.f
+++ b/src/ao_one_e_ints/ao_ortho_cano_cplx.irp.f
@@ -68,7 +68,7 @@ END_PROVIDER
ao_ortho_canonical_num_complex = ao_num
call ortho_canonical_complex(ao_overlap,size(ao_overlap,1), &
ao_num,ao_ortho_canonical_coef_complex,size(ao_ortho_canonical_coef_complex,1), &
- ao_ortho_canonical_num_complex)
+ ao_ortho_canonical_num_complex,lin_dep_cutoff)
else
@@ -83,7 +83,7 @@ END_PROVIDER
ao_ortho_canonical_num_complex = ao_cart_to_sphe_num
call ortho_canonical_complex(ao_cart_to_sphe_overlap_complex, size(ao_cart_to_sphe_overlap_complex,1), &
- ao_cart_to_sphe_num, S, size(S,1), ao_ortho_canonical_num_complex)
+ ao_cart_to_sphe_num, S, size(S,1), ao_ortho_canonical_num_complex,lin_dep_cutoff)
call zgemm('N','N', ao_num, ao_ortho_canonical_num_complex, ao_cart_to_sphe_num, (1.d0,0.d0), &
ao_cart_to_sphe_coef_complex, size(ao_cart_to_sphe_coef_complex,1), &
diff --git a/src/ao_one_e_ints/ao_ortho_cano_kpts.irp.f b/src/ao_one_e_ints/ao_ortho_cano_kpts.irp.f
index 01a02f02..acfae4f8 100644
--- a/src/ao_one_e_ints/ao_ortho_cano_kpts.irp.f
+++ b/src/ao_one_e_ints/ao_ortho_cano_kpts.irp.f
@@ -135,7 +135,7 @@ END_PROVIDER
do k=1,kpt_num
call ortho_canonical_complex(ao_overlap_kpts(:,:,k),size(ao_overlap_kpts,1), &
ao_num_per_kpt,ao_ortho_canonical_coef_kpts(:,:,k),size(ao_ortho_canonical_coef_kpts,1), &
- ao_ortho_canonical_num_per_kpt(k))
+ ao_ortho_canonical_num_per_kpt(k),lin_dep_cutoff)
enddo
@@ -152,7 +152,7 @@ END_PROVIDER
ao_ortho_canonical_num_per_kpt(k) = ao_cart_to_sphe_num_per_kpt
call ortho_canonical_complex(ao_cart_to_sphe_overlap_kpts, size(ao_cart_to_sphe_overlap_kpts,1), &
- ao_cart_to_sphe_num_per_kpt, S, size(S,1), ao_ortho_canonical_num_per_kpt(k))
+ ao_cart_to_sphe_num_per_kpt, S, size(S,1), ao_ortho_canonical_num_per_kpt(k),lin_dep_cutoff)
call zgemm('N','N', ao_num_per_kpt, ao_ortho_canonical_num_per_kpt(k), ao_cart_to_sphe_num_per_kpt, (1.d0,0.d0), &
ao_cart_to_sphe_coef_kpts, size(ao_cart_to_sphe_coef_kpts,1), &
diff --git a/src/ao_one_e_ints/ao_overlap.irp.f b/src/ao_one_e_ints/ao_overlap.irp.f
index d972b869..b6191b86 100644
--- a/src/ao_one_e_ints/ao_overlap.irp.f
+++ b/src/ao_one_e_ints/ao_overlap.irp.f
@@ -197,7 +197,8 @@ BEGIN_PROVIDER [ double precision, S_inv,(ao_num,ao_num) ]
BEGIN_DOC
! Inverse of the overlap matrix
END_DOC
- call get_pseudo_inverse(ao_overlap,size(ao_overlap,1),ao_num,ao_num,S_inv,size(S_inv,1))
+ call get_pseudo_inverse(ao_overlap,size(ao_overlap,1),ao_num,ao_num,S_inv, &
+ size(S_inv,1),lin_dep_cutoff)
END_PROVIDER
BEGIN_PROVIDER [ complex*16, S_inv_complex,(ao_num,ao_num) ]
@@ -205,8 +206,8 @@ BEGIN_PROVIDER [ complex*16, S_inv_complex,(ao_num,ao_num) ]
BEGIN_DOC
! Inverse of the overlap matrix
END_DOC
- call get_pseudo_inverse_complex(ao_overlap_complex, &
- size(ao_overlap_complex,1),ao_num,ao_num,S_inv_complex,size(S_inv_complex,1))
+ call get_pseudo_inverse_complex(ao_overlap_complex, size(ao_overlap_complex,1),&
+ ao_num,ao_num,S_inv_complex,size(S_inv_complex,1),lin_dep_cutoff)
END_PROVIDER
BEGIN_PROVIDER [ complex*16, S_inv_kpts,(ao_num_per_kpt,ao_num_per_kpt,kpt_num) ]
@@ -217,7 +218,7 @@ BEGIN_PROVIDER [ complex*16, S_inv_kpts,(ao_num_per_kpt,ao_num_per_kpt,kpt_num)
integer :: k
do k=1,kpt_num
call get_pseudo_inverse_complex(ao_overlap_kpts(1,1,k), &
- size(ao_overlap_kpts,1),ao_num_per_kpt,ao_num_per_kpt,S_inv_kpts(1,1,k),size(S_inv_kpts,1))
+ size(ao_overlap_kpts,1),ao_num_per_kpt,ao_num_per_kpt,S_inv_kpts(1,1,k),size(S_inv_kpts,1),lin_dep_cutoff)
enddo
END_PROVIDER
diff --git a/src/ao_one_e_ints/pot_ao_ints.irp.f b/src/ao_one_e_ints/pot_ao_ints.irp.f
index 5e8e3b0c..16697739 100644
--- a/src/ao_one_e_ints/pot_ao_ints.irp.f
+++ b/src/ao_one_e_ints/pot_ao_ints.irp.f
@@ -3,6 +3,8 @@ BEGIN_PROVIDER [ double precision, ao_integrals_n_e, (ao_num,ao_num)]
! Nucleus-electron interaction, in the |AO| basis set.
!
! :math:`\langle \chi_i | -\sum_A \frac{1}{|r-R_A|} | \chi_j \rangle`
+ !
+ ! These integrals also contain the pseudopotential integrals.
END_DOC
implicit none
double precision :: alpha, beta, gama, delta
@@ -75,7 +77,13 @@ BEGIN_PROVIDER [ double precision, ao_integrals_n_e, (ao_num,ao_num)]
!$OMP END DO
!$OMP END PARALLEL
+ IF (DO_PSEUDO) THEN
+ ao_integrals_n_e += ao_pseudo_integrals
+ ENDIF
+
endif
+
+
if (write_ao_integrals_n_e) then
call ezfio_set_ao_one_e_ints_ao_integrals_n_e(ao_integrals_n_e)
print *, 'AO N-e integrals written to disk'
diff --git a/src/ao_one_e_ints/pseudopot.f90 b/src/ao_one_e_ints/pseudopot.f90
index 563705dd..aaa456ba 100644
--- a/src/ao_one_e_ints/pseudopot.f90
+++ b/src/ao_one_e_ints/pseudopot.f90
@@ -238,9 +238,6 @@ ntotB=n_b(1)+n_b(2)+n_b(3)
ntot=ntotA+ntotB
nkl_max=4
-!=!=!=!=!=!=!=!=!=!
-! A l l o c a t e !
-!=!=!=!=!=!=!=!=!=!
allocate (array_coefs_A(0:ntot,3))
allocate (array_coefs_B(0:ntot,3))
@@ -254,16 +251,8 @@ allocate (array_I_B(-(lmax+ntot):lmax+ntot,0:lmax+ntot,0:ntot,0:ntot,0:ntot))
if(ac.eq.0.d0.and.bc.eq.0.d0)then
- !=!=!=!=!=!
- ! I n i t !
- !=!=!=!=!=!
-
accu=0.d0
- !=!=!=!=!=!=!=!
- ! c a l c u l !
- !=!=!=!=!=!=!=!
-
do k=1,kmax
do l=0,lmax
ktot=ntot+n_kl(k,l)
@@ -278,18 +267,10 @@ if(ac.eq.0.d0.and.bc.eq.0.d0)then
enddo
enddo
- !=!=!=!=!
- ! E n d !
- !=!=!=!=!
-
Vpseudo=accu*fourpi
else if(ac.ne.0.d0.and.bc.ne.0.d0)then
- !=!=!=!=!=!
- ! I n i t !
- !=!=!=!=!=!
-
f=fourpi*fourpi
theta_AC0=dacos( (a(3)-c(3))/ac )
@@ -330,10 +311,6 @@ else if(ac.ne.0.d0.and.bc.ne.0.d0)then
array_coefs_B(k3p,3) = binom_func(n_b(3),k3p)*(c(3)-b(3))**(n_b(3)-k3p)
enddo
- !=!=!=!=!=!=!=!
- ! c a l c u l !
- !=!=!=!=!=!=!=!
-
accu=0.d0
do l=0,lmax
do m=-l,l
@@ -408,18 +385,10 @@ else if(ac.ne.0.d0.and.bc.ne.0.d0)then
enddo
enddo
- !=!=!=!=!
- ! E n d !
- !=!=!=!=!
-
Vpseudo=f*accu
else if(ac.eq.0.d0.and.bc.ne.0.d0)then
- !=!=!=!=!=!
- ! I n i t !
- !=!=!=!=!=!
-
f=fourpi**1.5d0
theta_BC0=dacos( (b(3)-c(3))/bc )
phi_BC0=datan2((b(2)-c(2))/bc,(b(1)-c(1))/bc)
@@ -448,10 +417,6 @@ else if(ac.eq.0.d0.and.bc.ne.0.d0)then
array_coefs_B(k3p,3) = binom_func(n_b(3),k3p)*(c(3)-b(3))**(n_b(3)-k3p)
enddo
- !=!=!=!=!=!=!=!
- ! c a l c u l !
- !=!=!=!=!=!=!=!
-
accu=0.d0
do l=0,lmax
do m=-l,l
@@ -498,18 +463,10 @@ else if(ac.eq.0.d0.and.bc.ne.0.d0)then
enddo
enddo
- !=!=!=!=!
- ! E n d !
- !=!=!=!=!
-
Vpseudo=f*accu
else if(ac.ne.0.d0.and.bc.eq.0.d0)then
- !=!=!=!=!=!
- ! I n i t !
- !=!=!=!=!=!
-
f=fourpi**1.5d0
theta_AC0=dacos( (a(3)-c(3))/ac )
phi_AC0=datan2((a(2)-c(2))/ac,(a(1)-c(1))/ac)
@@ -538,10 +495,6 @@ else if(ac.ne.0.d0.and.bc.eq.0.d0)then
array_coefs_A(k3,3) = binom_func(n_a(3),k3)*(c(3)-a(3))**(n_a(3)-k3)
enddo
- !=!=!=!=!=!=!=!
- ! c a l c u l !
- !=!=!=!=!=!=!=!
-
accu=0.d0
do l=0,lmax
do m=-l,l
@@ -587,10 +540,6 @@ else if(ac.ne.0.d0.and.bc.eq.0.d0)then
enddo
enddo
- !=!=!=!=!
- ! E n d !
- !=!=!=!=!
-
Vpseudo=f*accu
endif
@@ -1885,7 +1834,7 @@ double precision function int_prod_bessel(l,gam,n,m,a,b,arg)
pi=dacos(-1.d0)
a_over_b_square = (a/b)**2
- ! Calcul first term of the sequence
+ ! First term of the sequence
term_a =dble_fact(nlm-1) / (dble_fact(n_1)*dble_fact(m_1))
expo=0.5d0*dfloat(nlm+1)
@@ -1894,7 +1843,7 @@ double precision function int_prod_bessel(l,gam,n,m,a,b,arg)
s_0_0=term_rap*a**(n)*b**(m)
if(mod(nlm,2).eq.0)s_0_0=s_0_0*dsqrt(pi*.5d0)
- ! Initialise the first recurence terme for the q loop
+ ! Initialize the first recurrence term for the q loop
s_q_0 = s_0_0
@@ -1914,6 +1863,10 @@ double precision function int_prod_bessel(l,gam,n,m,a,b,arg)
two_qkmp1 = 2.d0*(qk+mk)+1.d0
do k=0,q-1
s_q_k = two_qkmp1*qk*inverses(k)*s_q_k
+! if (s_q_k < 1.d-32) then
+! s_q_k = 0.d0
+! exit
+! endif
sum=sum+s_q_k
two_qkmp1 = two_qkmp1-2.d0
qk = qk-1.d0
diff --git a/src/ao_one_e_ints/screening.irp.f b/src/ao_one_e_ints/screening.irp.f
new file mode 100644
index 00000000..bc95ea86
--- /dev/null
+++ b/src/ao_one_e_ints/screening.irp.f
@@ -0,0 +1,13 @@
+logical function ao_one_e_integral_zero(i,k)
+ implicit none
+ integer, intent(in) :: i,k
+
+ ao_one_e_integral_zero = .False.
+ if (.not.((io_ao_integrals_overlap/='None').or.is_complex)) then
+ if (ao_overlap_abs(i,k) < ao_integrals_threshold) then
+ ao_one_e_integral_zero = .True.
+ return
+ endif
+ endif
+end
+
diff --git a/src/ao_two_e_erf_ints/map_integrals_erf.irp.f b/src/ao_two_e_erf_ints/map_integrals_erf.irp.f
index b3d56c41..4e4e68ff 100644
--- a/src/ao_two_e_erf_ints/map_integrals_erf.irp.f
+++ b/src/ao_two_e_erf_ints/map_integrals_erf.irp.f
@@ -85,9 +85,10 @@ double precision function get_ao_two_e_integral_erf(i,j,k,l,map) result(result)
type(map_type), intent(inout) :: map
integer :: ii
real(integral_kind) :: tmp
+ logical, external :: ao_two_e_integral_zero
PROVIDE ao_two_e_integrals_erf_in_map ao_integrals_erf_cache ao_integrals_erf_cache_min
!DIR$ FORCEINLINE
- if (ao_overlap_abs(i,k)*ao_overlap_abs(j,l) < ao_integrals_threshold ) then
+ if (ao_two_e_integral_zero(i,j,k,l)) then
tmp = 0.d0
else if (ao_two_e_integral_erf_schwartz(i,k)*ao_two_e_integral_erf_schwartz(j,l) < ao_integrals_threshold) then
tmp = 0.d0
@@ -127,10 +128,11 @@ subroutine get_ao_two_e_integrals_erf(j,k,l,sze,out_val)
integer :: i
integer(key_kind) :: hash
double precision :: thresh
+ logical, external :: ao_one_e_integral_zero
PROVIDE ao_two_e_integrals_erf_in_map ao_integrals_erf_map
thresh = ao_integrals_threshold
- if (ao_overlap_abs(j,l) < thresh) then
+ if (ao_one_e_integral_zero(j,l)) then
out_val = 0.d0
return
endif
@@ -156,11 +158,12 @@ subroutine get_ao_two_e_integrals_erf_non_zero(j,k,l,sze,out_val,out_val_index,n
integer :: i
integer(key_kind) :: hash
double precision :: thresh,tmp
+ logical, external :: ao_one_e_integral_zero
PROVIDE ao_two_e_integrals_erf_in_map
thresh = ao_integrals_threshold
non_zero_int = 0
- if (ao_overlap_abs(j,l) < thresh) then
+ if (ao_one_e_integral_zero(j,l)) then
out_val = 0.d0
return
endif
diff --git a/src/ao_two_e_erf_ints/two_e_integrals_erf.irp.f b/src/ao_two_e_erf_ints/two_e_integrals_erf.irp.f
index 97debfab..88c74ac0 100644
--- a/src/ao_two_e_erf_ints/two_e_integrals_erf.irp.f
+++ b/src/ao_two_e_erf_ints/two_e_integrals_erf.irp.f
@@ -291,8 +291,10 @@ subroutine compute_ao_two_e_integrals_erf(j,k,l,sze,buffer_value)
double precision :: ao_two_e_integral_erf
integer :: i
+ logical, external :: ao_one_e_integral_zero
+ logical, external :: ao_two_e_integral_zero
- if (ao_overlap_abs(j,l) < thresh) then
+ if (ao_one_e_integral_zero(j,l)) then
buffer_value = 0._integral_kind
return
endif
@@ -302,7 +304,7 @@ subroutine compute_ao_two_e_integrals_erf(j,k,l,sze,buffer_value)
endif
do i = 1, ao_num
- if (ao_overlap_abs(i,k)*ao_overlap_abs(j,l) < thresh) then
+ if (ao_two_e_integral_zero(i,j,k,l)) then
buffer_value(i) = 0._integral_kind
cycle
endif
@@ -618,6 +620,7 @@ subroutine compute_ao_integrals_erf_jl(j,l,n_integrals,buffer_i,buffer_value)
double precision :: integral, wall_0
double precision :: thr
integer :: kk, m, j1, i1
+ logical, external :: ao_two_e_integral_zero
thr = ao_integrals_threshold
@@ -634,7 +637,7 @@ subroutine compute_ao_integrals_erf_jl(j,l,n_integrals,buffer_i,buffer_value)
if (i1 > j1) then
exit
endif
- if (ao_overlap_abs(i,k)*ao_overlap_abs(j,l) < thr) then
+ if (ao_two_e_integral_zero(i,j,k,l)) then
cycle
endif
if (ao_two_e_integral_erf_schwartz(i,k)*ao_two_e_integral_erf_schwartz(j,l) < thr ) then
diff --git a/src/ao_two_e_ints/map_integrals.irp.f b/src/ao_two_e_ints/map_integrals.irp.f
index 8e213482..3a0a2659 100644
--- a/src/ao_two_e_ints/map_integrals.irp.f
+++ b/src/ao_two_e_ints/map_integrals.irp.f
@@ -191,11 +191,10 @@ double precision function get_ao_two_e_integral(i,j,k,l,map) result(result)
type(map_type), intent(inout) :: map
integer :: ii
real(integral_kind) :: tmp
+ logical, external :: ao_two_e_integral_zero
PROVIDE ao_two_e_integrals_in_map ao_integrals_cache ao_integrals_cache_min
!DIR$ FORCEINLINE
- if (ao_overlap_abs(i,k)*ao_overlap_abs(j,l) < ao_integrals_threshold ) then
- tmp = 0.d0
- else if (ao_two_e_integral_schwartz(i,k)*ao_two_e_integral_schwartz(j,l) < ao_integrals_threshold) then
+ if (ao_two_e_integral_zero(i,j,k,l)) then
tmp = 0.d0
else
ii = l-ao_integrals_cache_min
@@ -218,6 +217,113 @@ double precision function get_ao_two_e_integral(i,j,k,l,map) result(result)
result = tmp
end
+!BEGIN_PROVIDER [ complex*16, ao_integrals_cache_periodic, (0:64*64*64*64) ]
+! implicit none
+! BEGIN_DOC
+! ! Cache of AO integrals for fast access
+! END_DOC
+! PROVIDE ao_two_e_integrals_in_map
+! integer :: i,j,k,l,ii
+! integer(key_kind) :: idx1, idx2
+! real(integral_kind) :: tmp_re, tmp_im
+! integer(key_kind) :: idx_re,idx_im
+! complex(integral_kind) :: integral
+!
+!
+! !$OMP PARALLEL DO PRIVATE (i,j,k,l,idx1,idx2,tmp_re,tmp_im,idx_re,idx_im,ii,integral)
+! do l=ao_integrals_cache_min,ao_integrals_cache_max
+! do k=ao_integrals_cache_min,ao_integrals_cache_max
+! do j=ao_integrals_cache_min,ao_integrals_cache_max
+! do i=ao_integrals_cache_min,ao_integrals_cache_max
+! !DIR$ FORCEINLINE
+! call two_e_integrals_index_2fold(i,j,k,l,idx1)
+! !DIR$ FORCEINLINE
+! call two_e_integrals_index_2fold(k,l,i,j,idx2)
+! idx_re = min(idx1,idx2)
+! idx_im = max(idx1,idx2)
+! !DIR$ FORCEINLINE
+! call map_get(ao_integrals_map,idx_re,tmp_re)
+! if (idx_re /= idx_im) then
+! call map_get(ao_integrals_map,idx_im,tmp_im)
+! if (idx1 < idx2) then
+! integral = dcmplx(tmp_re,tmp_im)
+! else
+! integral = dcmplx(tmp_re,-tmp_im)
+! endif
+! else
+! tmp_im = 0.d0
+! integral = dcmplx(tmp_re,tmp_im)
+! endif
+!
+! ii = l-ao_integrals_cache_min
+! ii = ior( shiftl(ii,6), k-ao_integrals_cache_min)
+! ii = ior( shiftl(ii,6), j-ao_integrals_cache_min)
+! ii = ior( shiftl(ii,6), i-ao_integrals_cache_min)
+! ao_integrals_cache_periodic(ii) = integral
+! enddo
+! enddo
+! enddo
+! enddo
+! !$OMP END PARALLEL DO
+!
+!END_PROVIDER
+
+
+!complex*16 function get_ao_two_e_integral_periodic(i,j,k,l,map) result(result)
+! use map_module
+! implicit none
+! BEGIN_DOC
+! ! Gets one AO bi-electronic integral from the AO map
+! END_DOC
+! integer, intent(in) :: i,j,k,l
+! integer(key_kind) :: idx1,idx2
+! real(integral_kind) :: tmp_re, tmp_im
+! integer(key_kind) :: idx_re,idx_im
+! type(map_type), intent(inout) :: map
+! integer :: ii
+! complex(integral_kind) :: tmp
+! PROVIDE ao_two_e_integrals_in_map ao_integrals_cache_periodic ao_integrals_cache_min
+! !DIR$ FORCEINLINE
+! logical, external :: ao_two_e_integral_zero
+! if (ao_two_e_integral_zero(i,j,k,l)) then
+! tmp = (0.d0,0.d0)
+! else
+! ii = l-ao_integrals_cache_min
+! ii = ior(ii, k-ao_integrals_cache_min)
+! ii = ior(ii, j-ao_integrals_cache_min)
+! ii = ior(ii, i-ao_integrals_cache_min)
+! if (iand(ii, -64) /= 0) then
+! !DIR$ FORCEINLINE
+! call two_e_integrals_index_2fold(i,j,k,l,idx1)
+! !DIR$ FORCEINLINE
+! call two_e_integrals_index_2fold(k,l,i,j,idx2)
+! idx_re = min(idx1,idx2)
+! idx_im = max(idx1,idx2)
+! !DIR$ FORCEINLINE
+! call map_get(ao_integrals_map,idx_re,tmp_re)
+! if (idx_re /= idx_im) then
+! call map_get(ao_integrals_map,idx_im,tmp_im)
+! if (idx1 < idx2) then
+! tmp = dcmplx(tmp_re,tmp_im)
+! else
+! tmp = dcmplx(tmp_re,-tmp_im)
+! endif
+! else
+! tmp_im = 0.d0
+! tmp = dcmplx(tmp_re,tmp_im)
+! endif
+! else
+! ii = l-ao_integrals_cache_min
+! ii = ior( shiftl(ii,6), k-ao_integrals_cache_min)
+! ii = ior( shiftl(ii,6), j-ao_integrals_cache_min)
+! ii = ior( shiftl(ii,6), i-ao_integrals_cache_min)
+! tmp = ao_integrals_cache_periodic(ii)
+! endif
+! result = tmp
+! endif
+!end
+
+
subroutine get_ao_two_e_integrals(j,k,l,sze,out_val)
use map_module
BEGIN_DOC
@@ -231,11 +337,10 @@ subroutine get_ao_two_e_integrals(j,k,l,sze,out_val)
integer :: i
integer(key_kind) :: hash
- double precision :: thresh
+ logical, external :: ao_one_e_integral_zero
PROVIDE ao_two_e_integrals_in_map ao_integrals_map
- thresh = ao_integrals_threshold
- if (ao_overlap_abs(j,l) < thresh) then
+ if (ao_one_e_integral_zero(j,l)) then
out_val = 0.d0
return
endif
@@ -248,6 +353,33 @@ subroutine get_ao_two_e_integrals(j,k,l,sze,out_val)
end
+!subroutine get_ao_two_e_integrals_periodic(j,k,l,sze,out_val)
+! use map_module
+! BEGIN_DOC
+! ! Gets multiple AO bi-electronic integral from the AO map .
+! ! All i are retrieved for j,k,l fixed.
+! ! physicist convention :
+! END_DOC
+! implicit none
+! integer, intent(in) :: j,k,l, sze
+! complex(integral_kind), intent(out) :: out_val(sze)
+!
+! integer :: i
+! integer(key_kind) :: hash
+! logical, external :: ao_one_e_integral_zero
+! PROVIDE ao_two_e_integrals_in_map ao_integrals_map
+!
+! if (ao_one_e_integral_zero(j,l)) then
+! out_val = 0.d0
+! return
+! endif
+!
+! double precision :: get_ao_two_e_integral
+! do i=1,sze
+! out_val(i) = get_ao_two_e_integral(i,j,k,l,ao_integrals_map)
+! enddo
+!
+!end
subroutine get_ao_two_e_integrals_non_zero(j,k,l,sze,out_val,out_val_index,non_zero_int)
use map_module
@@ -262,16 +394,17 @@ subroutine get_ao_two_e_integrals_non_zero(j,k,l,sze,out_val,out_val_index,non_z
integer :: i
integer(key_kind) :: hash
- double precision :: thresh,tmp
+ double precision :: tmp
+ logical, external :: ao_one_e_integral_zero
+ logical, external :: ao_two_e_integral_zero
if(is_complex) then
print*,'not implemented for periodic:',irp_here
stop -1
endif
PROVIDE ao_two_e_integrals_in_map
- thresh = ao_integrals_threshold
non_zero_int = 0
- if (ao_overlap_abs(j,l) < thresh) then
+ if (ao_one_e_integral_zero(j,l)) then
out_val = 0.d0
return
endif
@@ -281,12 +414,12 @@ subroutine get_ao_two_e_integrals_non_zero(j,k,l,sze,out_val,out_val_index,non_z
integer, external :: ao_l4
double precision, external :: ao_two_e_integral
!DIR$ FORCEINLINE
- if (ao_two_e_integral_schwartz(i,k)*ao_two_e_integral_schwartz(j,l) < thresh) then
+ if (ao_two_e_integral_zero(i,j,k,l)) then
cycle
endif
call two_e_integrals_index(i,j,k,l,hash)
call map_get(ao_integrals_map, hash,tmp)
- if (dabs(tmp) < thresh ) cycle
+ if (dabs(tmp) < ao_integrals_threshold) cycle
non_zero_int = non_zero_int+1
out_val_index(non_zero_int) = i
out_val(non_zero_int) = tmp
@@ -310,6 +443,8 @@ subroutine get_ao_two_e_integrals_non_zero_jl(j,l,thresh,sze_max,sze,out_val,out
integer :: i,k
integer(key_kind) :: hash
double precision :: tmp
+ logical, external :: ao_one_e_integral_zero
+ logical, external :: ao_two_e_integral_zero
if(is_complex) then
print*,'not implemented for periodic:',irp_here
@@ -317,7 +452,7 @@ subroutine get_ao_two_e_integrals_non_zero_jl(j,l,thresh,sze_max,sze,out_val,out
endif
PROVIDE ao_two_e_integrals_in_map
non_zero_int = 0
- if (ao_overlap_abs(j,l) < thresh) then
+ if (ao_one_e_integral_zero(j,l)) then
out_val = 0.d0
return
endif
@@ -328,7 +463,7 @@ subroutine get_ao_two_e_integrals_non_zero_jl(j,l,thresh,sze_max,sze,out_val,out
integer, external :: ao_l4
double precision, external :: ao_two_e_integral
!DIR$ FORCEINLINE
- if (ao_two_e_integral_schwartz(i,k)*ao_two_e_integral_schwartz(j,l) < thresh) then
+ if (ao_two_e_integral_zero(i,j,k,l)) then
cycle
endif
call two_e_integrals_index(i,j,k,l,hash)
@@ -360,6 +495,8 @@ subroutine get_ao_two_e_integrals_non_zero_jl_from_list(j,l,thresh,list,n_list,s
integer :: i,k
integer(key_kind) :: hash
double precision :: tmp
+ logical, external :: ao_one_e_integral_zero
+ logical, external :: ao_two_e_integral_zero
if(is_complex) then
print*,'not implemented for periodic:',irp_here
@@ -367,7 +504,7 @@ subroutine get_ao_two_e_integrals_non_zero_jl_from_list(j,l,thresh,list,n_list,s
endif
PROVIDE ao_two_e_integrals_in_map
non_zero_int = 0
- if (ao_overlap_abs(j,l) < thresh) then
+ if (ao_one_e_integral_zero(j,l)) then
out_val = 0.d0
return
endif
@@ -380,7 +517,7 @@ subroutine get_ao_two_e_integrals_non_zero_jl_from_list(j,l,thresh,list,n_list,s
integer, external :: ao_l4
double precision, external :: ao_two_e_integral
!DIR$ FORCEINLINE
- if (ao_two_e_integral_schwartz(i,k)*ao_two_e_integral_schwartz(j,l) < thresh) then
+ if (ao_two_e_integral_zero(i,j,k,l)) then
cycle
endif
call two_e_integrals_index(i,j,k,l,hash)
diff --git a/src/ao_two_e_ints/map_integrals_cplx.irp.f b/src/ao_two_e_ints/map_integrals_cplx.irp.f
index 449bca02..12d17504 100644
--- a/src/ao_two_e_ints/map_integrals_cplx.irp.f
+++ b/src/ao_two_e_ints/map_integrals_cplx.irp.f
@@ -343,11 +343,10 @@ complex*16 function get_ao_two_e_integral_complex(i,j,k,l,map,map2) result(resul
! a.le.c, b.le.d, tri(a,c).le.tri(b,d)
PROVIDE ao_two_e_integrals_in_map ao_integrals_cache_complex ao_integrals_cache_min
!DIR$ FORCEINLINE
-! if (ao_overlap_abs(i,k)*ao_overlap_abs(j,l) < ao_integrals_threshold ) then
-! tmp = (0.d0,0.d0)
-! else if (ao_two_e_integral_schwartz(i,k)*ao_two_e_integral_schwartz(j,l) < ao_integrals_threshold) then
-! tmp = (0.d0,0.d0)
-! else
+ !logical, external :: ao_two_e_integral_zero
+ !if (ao_two_e_integral_zero(i,j,k,l)) then
+ ! tmp = (0.d0,0.d0)
+ !else
if (.True.) then
ii = l-ao_integrals_cache_min
ii = ior(ii, k-ao_integrals_cache_min)
@@ -362,8 +361,8 @@ complex*16 function get_ao_two_e_integral_complex(i,j,k,l,map,map2) result(resul
ii = ior( shiftl(ii,6), i-ao_integrals_cache_min)
tmp = ao_integrals_cache_complex(ii)
endif
- result = tmp
endif
+ result = tmp
end
@@ -380,14 +379,13 @@ subroutine get_ao_two_e_integrals_complex(j,k,l,sze,out_val)
integer :: i
integer(key_kind) :: hash
- double precision :: thresh
+ !logical, external :: ao_one_e_integral_zero
PROVIDE ao_two_e_integrals_in_map ao_integrals_map
- thresh = ao_integrals_threshold
- if (ao_overlap_abs(j,l) < thresh) then
- out_val = (0.d0,0.d0)
- return
- endif
+ !if (ao_one_e_integral_zero(j,l)) then
+ ! out_val = (0.d0,0.d0)
+ ! return
+ !endif
complex*16 :: get_ao_two_e_integral_complex
do i=1,sze
@@ -397,17 +395,21 @@ subroutine get_ao_two_e_integrals_complex(j,k,l,sze,out_val)
end
subroutine get_ao_two_e_integrals_non_zero_complex(j,k,l,sze,out_val,out_val_index,non_zero_int)
+ use map_module
+ implicit none
+ BEGIN_DOC
+ ! Gets multiple AO bi-electronic integral from the AO map .
+ ! All non-zero i are retrieved for j,k,l fixed.
+ END_DOC
+ integer, intent(in) :: j,k,l, sze
+ complex(integral_kind), intent(out) :: out_val(sze)
+ integer, intent(out) :: out_val_index(sze),non_zero_int
print*,'not implemented for periodic',irp_here
stop -1
-! use map_module
-! implicit none
-! BEGIN_DOC
-! ! Gets multiple AO bi-electronic integral from the AO map .
-! ! All non-zero i are retrieved for j,k,l fixed.
-! END_DOC
-! integer, intent(in) :: j,k,l, sze
-! real(integral_kind), intent(out) :: out_val(sze)
-! integer, intent(out) :: out_val_index(sze),non_zero_int
+ !placeholder to keep compiler from complaining about out values not assigned
+ out_val=0.d0
+ out_val_index=0
+ non_zero_int=0
!
! integer :: i
! integer(key_kind) :: hash
@@ -445,18 +447,22 @@ end
subroutine get_ao_two_e_integrals_non_zero_jl_complex(j,l,thresh,sze_max,sze,out_val,out_val_index,non_zero_int)
+ use map_module
+ implicit none
+ BEGIN_DOC
+ ! Gets multiple AO bi-electronic integral from the AO map .
+ ! All non-zero i are retrieved for j,k,l fixed.
+ END_DOC
+ double precision, intent(in) :: thresh
+ integer, intent(in) :: j,l, sze,sze_max
+ complex(integral_kind), intent(out) :: out_val(sze_max)
+ integer, intent(out) :: out_val_index(2,sze_max),non_zero_int
print*,'not implemented for periodic',irp_here
stop -1
-! use map_module
-! implicit none
-! BEGIN_DOC
-! ! Gets multiple AO bi-electronic integral from the AO map .
-! ! All non-zero i are retrieved for j,k,l fixed.
-! END_DOC
-! double precision, intent(in) :: thresh
-! integer, intent(in) :: j,l, sze,sze_max
-! real(integral_kind), intent(out) :: out_val(sze_max)
-! integer, intent(out) :: out_val_index(2,sze_max),non_zero_int
+ !placeholder to keep compiler from complaining about out values not assigned
+ out_val=0.d0
+ out_val_index=0
+ non_zero_int=0
!
! integer :: i,k
! integer(key_kind) :: hash
@@ -496,19 +502,23 @@ end
subroutine get_ao_two_e_integrals_non_zero_jl_from_list_complex(j,l,thresh,list,n_list,sze_max,out_val,out_val_index,non_zero_int)
+ use map_module
+ implicit none
+ BEGIN_DOC
+ ! Gets multiple AO two-electron integrals from the AO map .
+ ! All non-zero i are retrieved for j,k,l fixed.
+ END_DOC
+ double precision, intent(in) :: thresh
+ integer, intent(in) :: sze_max
+ integer, intent(in) :: j,l, n_list,list(2,sze_max)
+ complex(integral_kind), intent(out) :: out_val(sze_max)
+ integer, intent(out) :: out_val_index(2,sze_max),non_zero_int
print*,'not implemented for periodic',irp_here
stop -1
-! use map_module
-! implicit none
-! BEGIN_DOC
-! ! Gets multiple AO two-electron integrals from the AO map .
-! ! All non-zero i are retrieved for j,k,l fixed.
-! END_DOC
-! double precision, intent(in) :: thresh
-! integer, intent(in) :: sze_max
-! integer, intent(in) :: j,l, n_list,list(2,sze_max)
-! real(integral_kind), intent(out) :: out_val(sze_max)
-! integer, intent(out) :: out_val_index(2,sze_max),non_zero_int
+ !placeholder to keep compiler from complaining about out values not assigned
+ out_val=0.d0
+ out_val_index=0
+ non_zero_int=0
!
! integer :: i,k
! integer(key_kind) :: hash
diff --git a/src/ao_two_e_ints/screening.irp.f b/src/ao_two_e_ints/screening.irp.f
new file mode 100644
index 00000000..eebe0043
--- /dev/null
+++ b/src/ao_two_e_ints/screening.irp.f
@@ -0,0 +1,15 @@
+logical function ao_two_e_integral_zero(i,j,k,l)
+ implicit none
+ integer, intent(in) :: i,j,k,l
+
+ ao_two_e_integral_zero = .False.
+ if (.not.(read_ao_two_e_integrals.or.is_complex)) then
+ if (ao_overlap_abs(j,l)*ao_overlap_abs(i,k) < ao_integrals_threshold) then
+ ao_two_e_integral_zero = .True.
+ return
+ endif
+ if (ao_two_e_integral_schwartz(j,l)*ao_two_e_integral_schwartz(i,k) < ao_integrals_threshold) then
+ ao_two_e_integral_zero = .True.
+ endif
+ endif
+end
diff --git a/src/ao_two_e_ints/two_e_integrals.irp.f b/src/ao_two_e_ints/two_e_integrals.irp.f
index 8cfd29fb..c2a48a2f 100644
--- a/src/ao_two_e_ints/two_e_integrals.irp.f
+++ b/src/ao_two_e_ints/two_e_integrals.irp.f
@@ -18,89 +18,89 @@ double precision function ao_two_e_integral(i,j,k,l)
if (ao_prim_num(i) * ao_prim_num(j) * ao_prim_num(k) * ao_prim_num(l) > 1024 ) then
ao_two_e_integral = ao_two_e_integral_schwartz_accel(i,j,k,l)
- return
- endif
+ else
- dim1 = n_pt_max_integrals
+ dim1 = n_pt_max_integrals
- num_i = ao_nucl(i)
- num_j = ao_nucl(j)
- num_k = ao_nucl(k)
- num_l = ao_nucl(l)
- ao_two_e_integral = 0.d0
+ num_i = ao_nucl(i)
+ num_j = ao_nucl(j)
+ num_k = ao_nucl(k)
+ num_l = ao_nucl(l)
+ ao_two_e_integral = 0.d0
- if (num_i /= num_j .or. num_k /= num_l .or. num_j /= num_k)then
- do p = 1, 3
- I_power(p) = ao_power(i,p)
- J_power(p) = ao_power(j,p)
- K_power(p) = ao_power(k,p)
- L_power(p) = ao_power(l,p)
- I_center(p) = nucl_coord(num_i,p)
- J_center(p) = nucl_coord(num_j,p)
- K_center(p) = nucl_coord(num_k,p)
- L_center(p) = nucl_coord(num_l,p)
- enddo
+ if (num_i /= num_j .or. num_k /= num_l .or. num_j /= num_k)then
+ do p = 1, 3
+ I_power(p) = ao_power(i,p)
+ J_power(p) = ao_power(j,p)
+ K_power(p) = ao_power(k,p)
+ L_power(p) = ao_power(l,p)
+ I_center(p) = nucl_coord(num_i,p)
+ J_center(p) = nucl_coord(num_j,p)
+ K_center(p) = nucl_coord(num_k,p)
+ L_center(p) = nucl_coord(num_l,p)
+ enddo
- double precision :: coef1, coef2, coef3, coef4
- double precision :: p_inv,q_inv
- double precision :: general_primitive_integral
+ double precision :: coef1, coef2, coef3, coef4
+ double precision :: p_inv,q_inv
+ double precision :: general_primitive_integral
- do p = 1, ao_prim_num(i)
- coef1 = ao_coef_normalized_ordered_transp(p,i)
- do q = 1, ao_prim_num(j)
- coef2 = coef1*ao_coef_normalized_ordered_transp(q,j)
- call give_explicit_poly_and_gaussian(P_new,P_center,pp,fact_p,iorder_p,&
- ao_expo_ordered_transp(p,i),ao_expo_ordered_transp(q,j), &
- I_power,J_power,I_center,J_center,dim1)
- p_inv = 1.d0/pp
- do r = 1, ao_prim_num(k)
- coef3 = coef2*ao_coef_normalized_ordered_transp(r,k)
- do s = 1, ao_prim_num(l)
- coef4 = coef3*ao_coef_normalized_ordered_transp(s,l)
- call give_explicit_poly_and_gaussian(Q_new,Q_center,qq,fact_q,iorder_q,&
- ao_expo_ordered_transp(r,k),ao_expo_ordered_transp(s,l), &
- K_power,L_power,K_center,L_center,dim1)
- q_inv = 1.d0/qq
- integral = general_primitive_integral(dim1, &
- P_new,P_center,fact_p,pp,p_inv,iorder_p, &
- Q_new,Q_center,fact_q,qq,q_inv,iorder_q)
- ao_two_e_integral = ao_two_e_integral + coef4 * integral
- enddo ! s
- enddo ! r
- enddo ! q
- enddo ! p
+ do p = 1, ao_prim_num(i)
+ coef1 = ao_coef_normalized_ordered_transp(p,i)
+ do q = 1, ao_prim_num(j)
+ coef2 = coef1*ao_coef_normalized_ordered_transp(q,j)
+ call give_explicit_poly_and_gaussian(P_new,P_center,pp,fact_p,iorder_p,&
+ ao_expo_ordered_transp(p,i),ao_expo_ordered_transp(q,j), &
+ I_power,J_power,I_center,J_center,dim1)
+ p_inv = 1.d0/pp
+ do r = 1, ao_prim_num(k)
+ coef3 = coef2*ao_coef_normalized_ordered_transp(r,k)
+ do s = 1, ao_prim_num(l)
+ coef4 = coef3*ao_coef_normalized_ordered_transp(s,l)
+ call give_explicit_poly_and_gaussian(Q_new,Q_center,qq,fact_q,iorder_q,&
+ ao_expo_ordered_transp(r,k),ao_expo_ordered_transp(s,l), &
+ K_power,L_power,K_center,L_center,dim1)
+ q_inv = 1.d0/qq
+ integral = general_primitive_integral(dim1, &
+ P_new,P_center,fact_p,pp,p_inv,iorder_p, &
+ Q_new,Q_center,fact_q,qq,q_inv,iorder_q)
+ ao_two_e_integral = ao_two_e_integral + coef4 * integral
+ enddo ! s
+ enddo ! r
+ enddo ! q
+ enddo ! p
- else
+ else
- do p = 1, 3
- I_power(p) = ao_power(i,p)
- J_power(p) = ao_power(j,p)
- K_power(p) = ao_power(k,p)
- L_power(p) = ao_power(l,p)
- enddo
- double precision :: ERI
+ do p = 1, 3
+ I_power(p) = ao_power(i,p)
+ J_power(p) = ao_power(j,p)
+ K_power(p) = ao_power(k,p)
+ L_power(p) = ao_power(l,p)
+ enddo
+ double precision :: ERI
- do p = 1, ao_prim_num(i)
- coef1 = ao_coef_normalized_ordered_transp(p,i)
- do q = 1, ao_prim_num(j)
- coef2 = coef1*ao_coef_normalized_ordered_transp(q,j)
- do r = 1, ao_prim_num(k)
- coef3 = coef2*ao_coef_normalized_ordered_transp(r,k)
- do s = 1, ao_prim_num(l)
- coef4 = coef3*ao_coef_normalized_ordered_transp(s,l)
- integral = ERI( &
- ao_expo_ordered_transp(p,i),ao_expo_ordered_transp(q,j),ao_expo_ordered_transp(r,k),ao_expo_ordered_transp(s,l),&
- I_power(1),J_power(1),K_power(1),L_power(1), &
- I_power(2),J_power(2),K_power(2),L_power(2), &
- I_power(3),J_power(3),K_power(3),L_power(3))
- ao_two_e_integral = ao_two_e_integral + coef4 * integral
- enddo ! s
- enddo ! r
- enddo ! q
- enddo ! p
+ do p = 1, ao_prim_num(i)
+ coef1 = ao_coef_normalized_ordered_transp(p,i)
+ do q = 1, ao_prim_num(j)
+ coef2 = coef1*ao_coef_normalized_ordered_transp(q,j)
+ do r = 1, ao_prim_num(k)
+ coef3 = coef2*ao_coef_normalized_ordered_transp(r,k)
+ do s = 1, ao_prim_num(l)
+ coef4 = coef3*ao_coef_normalized_ordered_transp(s,l)
+ integral = ERI( &
+ ao_expo_ordered_transp(p,i),ao_expo_ordered_transp(q,j),ao_expo_ordered_transp(r,k),ao_expo_ordered_transp(s,l),&
+ I_power(1),J_power(1),K_power(1),L_power(1), &
+ I_power(2),J_power(2),K_power(2),L_power(2), &
+ I_power(3),J_power(3),K_power(3),L_power(3))
+ ao_two_e_integral = ao_two_e_integral + coef4 * integral
+ enddo ! s
+ enddo ! r
+ enddo ! q
+ enddo ! p
+
+ endif
endif
-
end
double precision function ao_two_e_integral_schwartz_accel(i,j,k,l)
@@ -300,22 +300,17 @@ subroutine compute_ao_two_e_integrals(j,k,l,sze,buffer_value)
double precision :: ao_two_e_integral
integer :: i
+ logical, external :: ao_one_e_integral_zero
+ logical, external :: ao_two_e_integral_zero
- if (ao_overlap_abs(j,l) < thresh) then
- buffer_value = 0._integral_kind
- return
- endif
- if (ao_two_e_integral_schwartz(j,l) < thresh ) then
+
+ if (ao_one_e_integral_zero(j,l)) then
buffer_value = 0._integral_kind
return
endif
do i = 1, ao_num
- if (ao_overlap_abs(i,k)*ao_overlap_abs(j,l) < thresh) then
- buffer_value(i) = 0._integral_kind
- cycle
- endif
- if (ao_two_e_integral_schwartz(i,k)*ao_two_e_integral_schwartz(j,l) < thresh ) then
+ if (ao_two_e_integral_zero(i,j,k,l)) then
buffer_value(i) = 0._integral_kind
cycle
endif
@@ -348,7 +343,6 @@ BEGIN_PROVIDER [ logical, ao_two_e_integrals_in_map ]
integer :: kk, m, j1, i1, lmax
character*(64) :: fmt
-
double precision :: map_mb
PROVIDE read_ao_two_e_integrals io_ao_two_e_integrals
if (is_complex) then
@@ -370,20 +364,22 @@ BEGIN_PROVIDER [ logical, ao_two_e_integrals_in_map ]
endif
else
- if (read_ao_two_e_integrals) then
- print*,'Reading the AO integrals'
- call map_load_from_disk(trim(ezfio_filename)//'/work/ao_ints',ao_integrals_map)
- print*, 'AO integrals provided'
- ao_two_e_integrals_in_map = .True.
- return
- endif
-
- integral = ao_two_e_integral(1,1,1,1)
+ if (read_ao_two_e_integrals) then
+ print*,'Reading the AO integrals'
+ call map_load_from_disk(trim(ezfio_filename)//'/work/ao_ints',ao_integrals_map)
+ print*, 'AO integrals provided'
+ ao_two_e_integrals_in_map = .True.
+ else
+
print*, 'Providing the AO integrals'
call wall_time(wall_0)
call wall_time(wall_1)
call cpu_time(cpu_1)
-
+
+ if (.True.) then
+ ! Avoid openMP
+ integral = ao_two_e_integral(1,1,1,1)
+ endif
integer(ZMQ_PTR) :: zmq_to_qp_run_socket, zmq_socket_pull
call new_parallel_job(zmq_to_qp_run_socket,zmq_socket_pull,'ao_integrals')
@@ -398,12 +394,12 @@ BEGIN_PROVIDER [ logical, ao_two_e_integrals_in_map ]
endif
enddo
deallocate(task)
-
+
integer, external :: zmq_set_running
if (zmq_set_running(zmq_to_qp_run_socket) == -1) then
print *, irp_here, ': Failed in zmq_set_running'
endif
-
+
PROVIDE nproc
!$OMP PARALLEL DEFAULT(shared) private(i) num_threads(nproc+1)
i = omp_get_thread_num()
@@ -413,30 +409,32 @@ BEGIN_PROVIDER [ logical, ao_two_e_integrals_in_map ]
call ao_two_e_integrals_in_map_slave_inproc(i)
endif
!$OMP END PARALLEL
-
+
call end_parallel_job(zmq_to_qp_run_socket, zmq_socket_pull, 'ao_integrals')
-
-
+
+
print*, 'Sorting the map'
call map_sort(ao_integrals_map)
call cpu_time(cpu_2)
call wall_time(wall_2)
integer(map_size_kind) :: get_ao_map_size, ao_map_size
ao_map_size = get_ao_map_size()
-
+
print*, 'AO integrals provided:'
print*, ' Size of AO map : ', map_mb(ao_integrals_map) ,'MB'
print*, ' Number of AO integrals :', ao_map_size
print*, ' cpu time :',cpu_2 - cpu_1, 's'
print*, ' wall time :',wall_2 - wall_1, 's ( x ', (cpu_2-cpu_1)/(wall_2-wall_1+tiny(1.d0)), ' )'
-
+
ao_two_e_integrals_in_map = .True.
-
+
if (write_ao_two_e_integrals.and.mpi_master) then
call ezfio_set_work_empty(.False.)
call map_save_to_disk(trim(ezfio_filename)//'/work/ao_ints',ao_integrals_map)
call ezfio_set_ao_two_e_ints_io_ao_two_e_integrals('Read')
endif
+
+ endif
endif
END_PROVIDER
@@ -1192,6 +1190,7 @@ subroutine compute_ao_integrals_jl(j,l,n_integrals,buffer_i,buffer_value)
double precision :: integral, wall_0
double precision :: thr
integer :: kk, m, j1, i1
+ logical, external :: ao_two_e_integral_zero
thr = ao_integrals_threshold
@@ -1208,10 +1207,7 @@ subroutine compute_ao_integrals_jl(j,l,n_integrals,buffer_i,buffer_value)
if (i1 > j1) then
exit
endif
- if (ao_overlap_abs(i,k)*ao_overlap_abs(j,l) < thr) then
- cycle
- endif
- if (ao_two_e_integral_schwartz(i,k)*ao_two_e_integral_schwartz(j,l) < thr ) then
+ if (ao_two_e_integral_zero(i,j,k,l)) then
cycle
endif
!DIR$ FORCEINLINE
diff --git a/src/basis_correction/51.basis_c.bats b/src/basis_correction/51.basis_c.bats
new file mode 100644
index 00000000..2682361b
--- /dev/null
+++ b/src/basis_correction/51.basis_c.bats
@@ -0,0 +1,63 @@
+#!/usr/bin/env bats
+
+source $QP_ROOT/tests/bats/common.bats.sh
+source $QP_ROOT/quantum_package.rc
+
+function run() {
+ thresh=$2
+ test_exe fci || skip
+ qp edit --check
+ qp set perturbation do_pt2 False
+ qp set determinants n_det_max 8000
+ qp set determinants n_states 1
+ qp set davidson threshold_davidson 1.e-10
+ qp set davidson n_states_diag 8
+ qp run fci
+ energy1="$(ezfio get fci energy | tr '[]' ' ' | cut -d ',' -f 1)"
+ eq $energy1 $1 $thresh
+}
+
+
+function run_md() {
+ thresh=$2
+ qp set mu_of_r mu_of_r_potential cas_ful
+ file_out=${EZFIO_FILE}.basis_corr.out
+ qp run basis_correction | tee $file_out
+ energy1="$(grep 'ECMD SU-PBE-OT , state 1 =' ${file_out} | cut -d '=' -f 2)"
+ eq $energy1 $1 $thresh
+}
+
+function run_sd() {
+ thresh=$2
+ qp set mu_of_r mu_of_r_potential hf
+ qp set_frozen_core
+ file_out=${EZFIO_FILE}.basis_corr.out
+ qp run basis_correction | tee $file_out
+ energy1="$(grep 'ECMD PBE-UEG , state 1 =' ${file_out} | cut -d '=' -f 2)"
+ eq $energy1 $1 $thresh
+}
+
+@test "O2 CAS" {
+ qp set_file o2_cas.gms.ezfio
+ qp set_mo_class -c "[1-2]" -a "[3-10]" -d "[11-46]"
+ run -149.72435425 3.e-4 10000
+ qp set_mo_class -c "[1-2]" -a "[3-10]" -v "[11-46]"
+ run_md -0.1160222327 1.e-6
+}
+
+
+@test "LiF RHF" {
+ qp set_file lif.ezfio
+ run_sd -0.0649431665 1.e-6
+}
+
+@test "F ROHF" {
+ qp set_file f.ezfio
+ run_sd -0.0355395041 1.e-6
+}
+
+@test "Be RHF" {
+ qp set_file be.ezfio
+ run_sd -0.0325139011 1.e-6
+}
+
diff --git a/src/basis_correction/NEED b/src/basis_correction/NEED
new file mode 100644
index 00000000..990356c3
--- /dev/null
+++ b/src/basis_correction/NEED
@@ -0,0 +1,3 @@
+mu_of_r
+dft_utils_func
+dft_one_e
diff --git a/src/basis_correction/README.rst b/src/basis_correction/README.rst
new file mode 100644
index 00000000..311fec1c
--- /dev/null
+++ b/src/basis_correction/README.rst
@@ -0,0 +1,27 @@
+================
+basis_correction
+================
+
+This module proposes the various flavours of the DFT-based basis set correction originally proposed in J. Chem. Phys. 149, 194301 (2018); https://doi.org/10.1063/1.5052714.
+
+This basis set correction relies mainy on :
+
+ +) The definition of a range-separation function \mu(r) varying in space to mimic the incompleteness of the basis set used to represent the coulomb interaction. This procedure needs a two-body rdm representing qualitatively the spacial distribution of the opposite spin electron pairs.
+ Two types of \mu(r) are proposed, according to the strength of correlation, through the keyword "mu_of_r_potential" in the module "mu_of_r":
+ a) "mu_of_r_potential = hf" uses the two-body rdm of a HF-like wave function (i.e. a single Slater determinant developped with the MOs stored in the EZFIO folder).
+ When HF is a qualitative representation of the electron pairs (i.e. weakly correlated systems), such an approach for \mu(r) is OK.
+ See for instance JPCL, 10, 2931-2937 (2019) for typical flavours of the results.
+ Thanks to the trivial nature of such a two-body rdm, the equation (22) of J. Chem. Phys. 149, 194301 (2018) can be rewritten in a very efficient way, and therefore the limiting factor of such an approach is the AO->MO four-index transformation of the two-electron integrals.
+ b) "mu_of_r_potential = cas_ful" uses the two-body rdm of CAS-like wave function (i.e. linear combination of Slater determinants developped in an active space with the MOs stored in the EZFIO folder).
+ If the CAS is properly chosen (i.e. the CAS-like wave function qualitatively represents the wave function of the systems), then such an approach is OK for \mu(r) even in the case of strong correlation.
+
+ +) The use of DFT correlation functionals with multi-determinant reference (Ecmd). These functionals are originally defined in the RS-DFT framework (see for instance Theor. Chem. Acc.114, 305(2005)) and design to capture short-range correlation effects. A important quantity arising in the Ecmd is the exact on-top pair density of the system, and the main differences of approximated Ecmd relies on different approximations for the exact on-top pair density.
+
+ The two main flavours of Ecmd depends on the strength of correlation in the system:
+
+ a) for weakly correlated systems, the ECMD PBE-UEG functional based on the seminal work of in RSDFT (see JCP, 150, 084103 1-10 (2019)) and adapted for the basis set correction in JPCL, 10, 2931-2937 (2019) uses the exact on-top pair density of the UEG at large mu and the PBE correlation functional at mu = 0. As shown in JPCL, 10, 2931-2937 (2019), such a functional is more accurate than the ECMD LDA for weakly correlated systems.
+
+ b) for strongly correlated systems, the ECMD PBE-OT, which uses the extrapolated on-top pair density of the CAS wave function thanks to the large \mu behaviour of the on-top pair density, is accurate, but suffers from S_z dependence (i.e. is not invariant with respect to S_z) because of the spin-polarization dependence of the PBE correlation functional entering at mu=0.
+
+ An alternative is ECMD SU-PBE-OT which uses the same on-top pair density that ECMD PBE-OT but a ZERO spin-polarization to remove the S_z dependence. As shown in ???????????, this strategy is one of the more accurate and respects S_z invariance and size consistency if the CAS wave function is correctly chosen.
+
diff --git a/src/basis_correction/TODO b/src/basis_correction/TODO
new file mode 100644
index 00000000..e28d593a
--- /dev/null
+++ b/src/basis_correction/TODO
@@ -0,0 +1 @@
+change all correlation functionals with the pbe_on_top general
diff --git a/src/basis_correction/basis_correction.irp.f b/src/basis_correction/basis_correction.irp.f
new file mode 100644
index 00000000..11e53fcd
--- /dev/null
+++ b/src/basis_correction/basis_correction.irp.f
@@ -0,0 +1,27 @@
+program basis_correction
+ implicit none
+ BEGIN_DOC
+! TODO : Put the documentation of the program here
+ END_DOC
+ read_wf = .True.
+ touch read_wf
+ no_core_density = .True.
+ touch no_core_density
+ provide mo_two_e_integrals_in_map
+ call print_basis_correction
+! call print_e_b
+end
+
+subroutine print_e_b
+ implicit none
+ print *, 'Hello world'
+ print*,'ecmd_lda_mu_of_r = ',ecmd_lda_mu_of_r
+ print*,'ecmd_pbe_ueg_mu_of_r = ',ecmd_pbe_ueg_mu_of_r
+ print*,'ecmd_pbe_ueg_eff_xi_mu_of_r = ',ecmd_pbe_ueg_eff_xi_mu_of_r
+ print*,''
+ print*,'psi_energy + E^B_LDA = ',psi_energy + ecmd_lda_mu_of_r
+ print*,'psi_energy + E^B_PBE_UEG = ',psi_energy + ecmd_pbe_ueg_mu_of_r
+ print*,'psi_energy + E^B_PBE_UEG_Xi = ',psi_energy + ecmd_pbe_ueg_eff_xi_mu_of_r
+ print*,''
+ print*,'mu_average_prov = ',mu_average_prov
+end
diff --git a/src/basis_correction/eff_xi_based_func.irp.f b/src/basis_correction/eff_xi_based_func.irp.f
new file mode 100644
index 00000000..75de0de6
--- /dev/null
+++ b/src/basis_correction/eff_xi_based_func.irp.f
@@ -0,0 +1,92 @@
+BEGIN_PROVIDER [double precision, ecmd_pbe_ueg_eff_xi_mu_of_r, (N_states)]
+ BEGIN_DOC
+ ! ecmd_pbe_ueg_eff_xi_mu_of_r = multi-determinantal Ecmd within the PBE-UEG and effective spin polarization approximation with mu(r),
+ !
+ ! see Eqs. 30 in ???????????
+ !
+ ! Based on the PBE-on-top functional (see Eqs. 26, 27 of J. Chem. Phys.150, 084103 (2019); doi: 10.1063/1.5082638)
+ !
+ ! and replaces the approximation of the exact on-top pair density by the exact on-top of the UEG
+ !
+ ! !!!! BUT !!!! with an EFFECTIVE SPIN POLARIZATION DEPENDING ON THE ON-TOP PAIR DENSITY
+ !
+ ! See P. Perdew, A. Savin, and K. Burke, Phys. Rev. A 51, 4531 (1995). for original Ref., and Eq. 29 in ???????????
+ END_DOC
+ implicit none
+ double precision :: weight,density
+ integer :: ipoint,istate
+ double precision :: eps_c_md_PBE,mu,rho_a,rho_b,grad_rho_a(3),grad_rho_b(3),g0_UEG_mu_inf,on_top
+
+ ecmd_pbe_ueg_eff_xi_mu_of_r = 0.d0
+
+ print*,'Providing ecmd_pbe_ueg_eff_xi_mu_of_r ...'
+ call wall_time(wall0)
+ do istate = 1, N_states
+ do ipoint = 1, n_points_final_grid
+ weight=final_weight_at_r_vector(ipoint)
+ mu = mu_of_r_prov(ipoint,istate)
+
+ density = one_e_dm_and_grad_alpha_in_r(4,ipoint,istate) + one_e_dm_and_grad_beta_in_r(4,ipoint,istate)
+ ! We use the effective spin density to define rho_a/rho_b
+ rho_a = 0.5d0 * (density + effective_spin_dm(ipoint,istate))
+ rho_b = 0.5d0 * (density - effective_spin_dm(ipoint,istate))
+
+ grad_rho_a(1:3) = one_e_dm_and_grad_alpha_in_r(1:3,ipoint,istate)
+ grad_rho_b(1:3) = one_e_dm_and_grad_beta_in_r(1:3,ipoint,istate)
+
+! We take the on-top pair density of the UEG which is (1-zeta^2) rhoc^2 g0 = 4 rhoa * rhob * g0
+! with the effective rho_a and rho_b
+ on_top = 4.d0 * rho_a * rho_b * g0_UEG_mu_inf(rho_a,rho_b)
+
+ call ec_md_pbe_on_top_general(mu,rho_a,rho_b,grad_rho_a,grad_rho_b,on_top,eps_c_md_PBE)
+ ecmd_pbe_ueg_eff_xi_mu_of_r(istate) += eps_c_md_PBE * weight
+ enddo
+ enddo
+ double precision :: wall1, wall0
+ call wall_time(wall1)
+ print*,'Time for the ecmd_pbe_ueg_eff_xi_mu_of_r:',wall1-wall0
+
+END_PROVIDER
+
+
+ BEGIN_PROVIDER [double precision, ecmd_lda_eff_xi_mu_of_r, (N_states)]
+ BEGIN_DOC
+ ! ecmd_lda_eff_xi_mu_of_r = multi-determinantal Ecmd within the LDA and effective spin polarization approximation with mu(r),
+ !
+ ! corresponds to equation 40 in J. Chem. Phys. 149, 194301 (2018); https://doi.org/10.1063/1.5052714
+ !
+ ! !!!! BUT !!!! with an EFFECTIVE SPIN POLARIZATION DEPENDING ON THE ON-TOP PAIR DENSITY
+ !
+ ! See P. Perdew, A. Savin, and K. Burke, Phys. Rev. A 51, 4531 (1995). for original Ref., and Eq. 29 in ???????????
+ END_DOC
+ implicit none
+ integer :: ipoint,istate
+ double precision :: rho_a, rho_b, ec
+ logical :: dospin
+ double precision :: wall0,wall1,weight,mu,density
+ dospin = .true. ! JT dospin have to be set to true for open shell
+ print*,'Providing ecmd_lda_eff_xi_mu_of_r ...'
+
+ ecmd_lda_eff_xi_mu_of_r = 0.d0
+ call wall_time(wall0)
+ do istate = 1, N_states
+ do ipoint = 1, n_points_final_grid
+ mu = mu_of_r_prov(ipoint,istate)
+ weight = final_weight_at_r_vector(ipoint)
+
+ density = one_e_dm_and_grad_alpha_in_r(4,ipoint,istate) + one_e_dm_and_grad_beta_in_r(4,ipoint,istate)
+ rho_a = 0.5d0 * (density + effective_spin_dm(ipoint,istate))
+ rho_b = 0.5d0 * (density - effective_spin_dm(ipoint,istate))
+
+ call ESRC_MD_LDAERF (mu,rho_a,rho_b,dospin,ec)
+ if(isnan(ec))then
+ print*,'ec is nan'
+ stop
+ endif
+ ecmd_lda_eff_xi_mu_of_r(istate) += weight * ec
+ enddo
+ enddo
+ call wall_time(wall1)
+ print*,'Time for ecmd_lda_eff_xi_mu_of_r :',wall1-wall0
+ END_PROVIDER
+
diff --git a/src/basis_correction/pbe_on_top.irp.f b/src/basis_correction/pbe_on_top.irp.f
new file mode 100644
index 00000000..cc9cdec9
--- /dev/null
+++ b/src/basis_correction/pbe_on_top.irp.f
@@ -0,0 +1,183 @@
+ BEGIN_PROVIDER [double precision, ecmd_pbe_on_top_mu_of_r, (N_states)]
+ BEGIN_DOC
+!
+! Ecmd functional evaluated with mu(r) and depending on
+! +) the on-top pair density
+!
+! +) the total density, density gradients
+!
+! +) the spin density
+!
+! Defined originally in Eq. (25) of JCP, 150, 084103 1-10 (2019) for RS-DFT calculations, but evaluated with mu(r).
+!
+! Such a functional is built by interpolating between two regimes :
+!
+! +) the large mu behaviour in cst/(\mu^3) \int dr on-top(r) where on-top(r) is supposed to be the exact on-top of the system
+!
+! +) mu= 0 with the usal ec_pbe(rho_a,rho_b,grad_rho_a,grad_rho_b)
+!
+! Here the approximation to the exact on-top is done through the assymptotic expansion (in \mu) of the exact on-top pair density (see Eq. 29) but with a mu(r) instead of a constant mu
+!
+! Such an asymptotic expansion was introduced in P. Gori-Giorgi and A. Savin, Phys. Rev. A73, 032506 (2006)
+!
+ END_DOC
+ implicit none
+ double precision :: weight
+ double precision :: eps_c_md_on_top_PBE,on_top_extrap,mu_correction_of_on_top
+ integer :: ipoint,istate
+ double precision :: eps_c_md_PBE,mu,rho_a,rho_b,grad_rho_a(3),grad_rho_b(3),on_top
+ ecmd_pbe_on_top_mu_of_r = 0.d0
+
+ do istate = 1, N_states
+ do ipoint = 1, n_points_final_grid
+ weight = final_weight_at_r_vector(ipoint)
+
+ mu = mu_of_r_prov(ipoint,istate)
+ ! depends on (rho_a, rho_b) <==> (rho_tot,spin_pol)
+ rho_a = one_e_dm_and_grad_alpha_in_r(4,ipoint,istate)
+ rho_b = one_e_dm_and_grad_beta_in_r(4,ipoint,istate)
+ grad_rho_a(1:3) = one_e_dm_and_grad_alpha_in_r(1:3,ipoint,istate)
+ grad_rho_b(1:3) = one_e_dm_and_grad_beta_in_r(1:3,ipoint,istate)
+
+ if(mu_of_r_potential == "cas_ful")then
+ ! You take the on-top of the CAS wave function which is computed with mu(r)
+ on_top = on_top_cas_mu_r(ipoint,istate)
+ else
+ ! You take the on-top of the CAS wave function computed separately
+ on_top = total_cas_on_top_density(ipoint,istate)
+ endif
+! We take the extrapolated on-top pair density * 2 because of normalization
+ on_top_extrap = 2.d0 * mu_correction_of_on_top(mu,on_top)
+
+ call ec_md_pbe_on_top_general(mu,rho_a,rho_b,grad_rho_a,grad_rho_b,on_top_extrap,eps_c_md_on_top_PBE)
+
+ ecmd_pbe_on_top_mu_of_r(istate) += eps_c_md_on_top_PBE * weight
+ enddo
+ enddo
+ END_PROVIDER
+
+
+ BEGIN_PROVIDER [double precision, ecmd_pbe_on_top_su_mu_of_r, (N_states)]
+ BEGIN_DOC
+!
+! Ecmd functional evaluated with mu(r) and depending on
+! +) the on-top pair density
+!
+! +) the total density, density gradients
+!
+! +) !!!!! NO SPIN POLAIRIZATION !!!!!
+!
+! Defined originally in Eq. (25) of JCP, 150, 084103 1-10 (2019) for RS-DFT calculations, but evaluated with mu(r).
+!
+! Such a functional is built by interpolating between two regimes :
+!
+! +) the large mu behaviour in cst/(\mu^3) \int dr on-top(r) where on-top(r) is supposed to be the exact on-top of the system
+!
+! +) mu= 0 with the usal ec_pbe(rho_a,rho_b,grad_rho_a,grad_rho_b)
+!
+! Here the approximation to the exact on-top is done through the assymptotic expansion (in \mu) of the exact on-top pair density (see Eq. 29) but with a mu(r) instead of a constant mu
+!
+! Such an asymptotic expansion was introduced in P. Gori-Giorgi and A. Savin, Phys. Rev. A73, 032506 (2006)
+!
+ END_DOC
+ implicit none
+ double precision :: weight
+ double precision :: eps_c_md_on_top_PBE,on_top_extrap,mu_correction_of_on_top
+ integer :: ipoint,istate
+ double precision :: eps_c_md_PBE,mu,rho_a,rho_b,grad_rho_a(3),grad_rho_b(3),on_top,density
+ ecmd_pbe_on_top_su_mu_of_r = 0.d0
+
+ do istate = 1, N_states
+ do ipoint = 1, n_points_final_grid
+ weight = final_weight_at_r_vector(ipoint)
+
+ mu = mu_of_r_prov(ipoint,istate)
+
+ density = one_e_dm_and_grad_alpha_in_r(4,ipoint,istate) + one_e_dm_and_grad_beta_in_r(4,ipoint,istate)
+ ! rho_a = rho_b = rho_tot/2 ==> NO SPIN POLARIZATION
+ rho_a = 0.5d0 * density
+ rho_b = 0.5d0 * density
+
+ grad_rho_a(1:3) = one_e_dm_and_grad_alpha_in_r(1:3,ipoint,istate)
+ grad_rho_b(1:3) = one_e_dm_and_grad_beta_in_r(1:3,ipoint,istate)
+
+ if(mu_of_r_potential == "cas_ful")then
+ ! You take the on-top of the CAS wave function which is computed with mu(r)
+ on_top = on_top_cas_mu_r(ipoint,istate)
+ else
+ ! You take the on-top of the CAS wave function computed separately
+ on_top = total_cas_on_top_density(ipoint,istate)
+ endif
+! We take the extrapolated on-top pair density * 2 because of normalization
+ on_top_extrap = 2.d0 * mu_correction_of_on_top(mu,on_top)
+
+ call ec_md_pbe_on_top_general(mu,rho_a,rho_b,grad_rho_a,grad_rho_b,on_top_extrap,eps_c_md_on_top_PBE)
+
+ ecmd_pbe_on_top_su_mu_of_r(istate) += eps_c_md_on_top_PBE * weight
+ enddo
+ enddo
+ END_PROVIDER
+
+
+ BEGIN_PROVIDER [double precision, ecmd_pbe_on_top_no_extrap_su_mu_of_r, (N_states)]
+ BEGIN_DOC
+!
+! Ecmd functional evaluated with mu(r) and depending on
+! +) the on-top pair density
+!
+! +) the total density, density gradients
+!
+! +) !!!!! NO SPIN POLAIRIZATION !!!!!
+!
+! Defined originally in Eq. (25) of JCP, 150, 084103 1-10 (2019) for RS-DFT calculations, but evaluated with mu(r).
+!
+! Such a functional is built by interpolating between two regimes :
+!
+! +) the large mu behaviour in cst/(\mu^3) \int dr on-top(r) where on-top(r) is supposed to be the exact on-top of the system
+!
+! +) mu= 0 with the usal ec_pbe(rho_a,rho_b,grad_rho_a,grad_rho_b)
+!
+! Here the approximation to the exact on-top is done through the assymptotic expansion (in \mu) of the exact on-top pair density (see Eq. 29) but with a mu(r) instead of a constant mu
+!
+! Such an asymptotic expansion was introduced in P. Gori-Giorgi and A. Savin, Phys. Rev. A73, 032506 (2006)
+!
+ END_DOC
+ implicit none
+ double precision :: weight
+ double precision :: eps_c_md_on_top_PBE,on_top_extrap,mu_correction_of_on_top
+ integer :: ipoint,istate
+ double precision :: eps_c_md_PBE,mu,rho_a,rho_b,grad_rho_a(3),grad_rho_b(3),on_top,density
+ ecmd_pbe_on_top_no_extrap_su_mu_of_r = 0.d0
+
+ do istate = 1, N_states
+ do ipoint = 1, n_points_final_grid
+ weight = final_weight_at_r_vector(ipoint)
+
+ mu = mu_of_r_prov(ipoint,istate)
+
+ density = one_e_dm_and_grad_alpha_in_r(4,ipoint,istate) + one_e_dm_and_grad_beta_in_r(4,ipoint,istate)
+ ! rho_a = rho_b = rho_tot/2 ==> NO SPIN POLARIZATION
+ rho_a = 0.5d0 * density
+ rho_b = 0.5d0 * density
+
+ grad_rho_a(1:3) = one_e_dm_and_grad_alpha_in_r(1:3,ipoint,istate)
+ grad_rho_b(1:3) = one_e_dm_and_grad_beta_in_r(1:3,ipoint,istate)
+
+ if(mu_of_r_potential == "cas_ful")then
+ ! You take the on-top of the CAS wave function which is computed with mu(r)
+ on_top = on_top_cas_mu_r(ipoint,istate)
+ else
+ ! You take the on-top of the CAS wave function computed separately
+ on_top = total_cas_on_top_density(ipoint,istate)
+ endif
+! We DO NOT take the extrapolated on-top pair density, but there is * 2 because of normalization
+ on_top_extrap = 2.d0 * on_top
+
+ call ec_md_pbe_on_top_general(mu,rho_a,rho_b,grad_rho_a,grad_rho_b,on_top_extrap,eps_c_md_on_top_PBE)
+
+ ecmd_pbe_on_top_no_extrap_su_mu_of_r(istate) += eps_c_md_on_top_PBE * weight
+ enddo
+ enddo
+ END_PROVIDER
+
+
diff --git a/src/basis_correction/print_routine.irp.f b/src/basis_correction/print_routine.irp.f
new file mode 100644
index 00000000..05fbbf60
--- /dev/null
+++ b/src/basis_correction/print_routine.irp.f
@@ -0,0 +1,82 @@
+subroutine print_basis_correction
+ implicit none
+ integer :: istate
+ provide mu_average_prov
+ if(mu_of_r_potential.EQ."hf")then
+ provide ecmd_lda_mu_of_r ecmd_pbe_ueg_mu_of_r
+ else if(mu_of_r_potential.EQ."cas_ful".or.mu_of_r_potential.EQ."cas_truncated")then
+ provide ecmd_lda_mu_of_r ecmd_pbe_ueg_mu_of_r
+ provide ecmd_pbe_on_top_mu_of_r ecmd_pbe_on_top_su_mu_of_r
+ endif
+
+ print*, ''
+ print*, ''
+ print*, '****************************************'
+ print*, '****************************************'
+ print*, 'Basis set correction for WFT using DFT Ecmd functionals'
+ print*, 'These functionals are accurate for short-range correlation'
+ print*, ''
+ print*, 'For more details look at Journal of Chemical Physics 149, 194301 1-15 (2018) '
+ print*, ' Journal of Physical Chemistry Letters 10, 2931-2937 (2019) '
+ print*, ' ???REF SC?'
+ print*, '****************************************'
+ print*, '****************************************'
+ print*, 'mu_of_r_potential = ',mu_of_r_potential
+ if(mu_of_r_potential.EQ."hf")then
+ print*, ''
+ print*,'Using a HF-like two-body density to define mu(r)'
+ print*,'This assumes that HF is a qualitative representation of the wave function '
+ print*,'********************************************'
+ print*,'Functionals more suited for weak correlation'
+ print*,'********************************************'
+ print*,'+) LDA Ecmd functional : purely based on the UEG (JCP,149,194301,1-15 (2018)) '
+ do istate = 1, N_states
+ write(*, '(A29,X,I3,X,A3,X,F16.10)') ' ECMD LDA , state ',istate,' = ',ecmd_lda_mu_of_r(istate)
+ enddo
+ print*,'+) PBE-UEG Ecmd functional : PBE at mu=0, UEG ontop pair density at large mu (JPCL, 10, 2931-2937 (2019))'
+ do istate = 1, N_states
+ write(*, '(A29,X,I3,X,A3,X,F16.10)') ' ECMD PBE-UEG , state ',istate,' = ',ecmd_pbe_ueg_mu_of_r(istate)
+ enddo
+
+ else if(mu_of_r_potential.EQ."cas_ful")then
+ print*, ''
+ print*,'Using a CAS-like two-body density to define mu(r)'
+ print*,'This assumes that the CAS is a qualitative representation of the wave function '
+ print*,'********************************************'
+ print*,'Functionals more suited for weak correlation'
+ print*,'********************************************'
+ print*,'+) LDA Ecmd functional : purely based on the UEG (JCP,149,194301,1-15 (2018)) '
+ do istate = 1, N_states
+ write(*, '(A29,X,I3,X,A3,X,F16.10)') ' ECMD LDA , state ',istate,' = ',ecmd_lda_mu_of_r(istate)
+ enddo
+ print*,'+) PBE-UEG Ecmd functional : PBE at mu=0, UEG ontop pair density at large mu (JPCL, 10, 2931-2937 (2019))'
+ do istate = 1, N_states
+ write(*, '(A29,X,I3,X,A3,X,F16.10)') ' ECMD PBE-UEG , state ',istate,' = ',ecmd_pbe_ueg_mu_of_r(istate)
+ enddo
+ print*,''
+ print*,'********************************************'
+ print*,'********************************************'
+ print*,'+) PBE-on-top Ecmd functional : (??????? REF-SCF ??????????)'
+ print*,'PBE at mu=0, extrapolated ontop pair density at large mu, usual spin-polarization'
+ do istate = 1, N_states
+ write(*, '(A29,X,I3,X,A3,X,F16.10)') ' ECMD PBE-OT , state ',istate,' = ',ecmd_pbe_on_top_mu_of_r(istate)
+ enddo
+ print*,''
+ print*,'********************************************'
+ print*,'+) PBE-on-top no spin polarization Ecmd functional : (??????? REF-SCF ??????????)'
+ print*,'PBE at mu=0, extrapolated ontop pair density at large mu, and ZERO SPIN POLARIZATION'
+ do istate = 1, N_states
+ write(*, '(A29,X,I3,X,A3,X,F16.10)') ' ECMD SU-PBE-OT , state ',istate,' = ',ecmd_pbe_on_top_su_mu_of_r(istate)
+ enddo
+ print*,''
+
+ endif
+ print*,''
+ print*,'**************'
+ do istate = 1, N_states
+ write(*, '(A29,X,I3,X,A3,X,F16.10)') ' Average mu(r) , state ',istate,' = ',mu_average_prov(istate)
+ enddo
+
+end
+
+
diff --git a/src/basis_correction/weak_corr_func.irp.f b/src/basis_correction/weak_corr_func.irp.f
new file mode 100644
index 00000000..6af5e49d
--- /dev/null
+++ b/src/basis_correction/weak_corr_func.irp.f
@@ -0,0 +1,83 @@
+
+ BEGIN_PROVIDER [double precision, ecmd_lda_mu_of_r, (N_states)]
+ BEGIN_DOC
+! ecmd_lda_mu_of_r = multi-determinantal Ecmd within the LDA approximation with mu(r) ,
+!
+! see equation 40 in J. Chem. Phys. 149, 194301 (2018); https://doi.org/10.1063/1.5052714
+ END_DOC
+ implicit none
+ integer :: ipoint,istate
+ double precision :: rho_a, rho_b, ec
+ double precision :: wall0,wall1,weight,mu
+ logical :: dospin
+ dospin = .true. ! JT dospin have to be set to true for open shell
+ print*,'Providing ecmd_lda_mu_of_r ...'
+
+ ecmd_lda_mu_of_r = 0.d0
+ call wall_time(wall0)
+ do istate = 1, N_states
+ do ipoint = 1, n_points_final_grid
+ ! mu(r) defined by Eq. (37) of J. Chem. Phys. 149, 194301 (2018)
+ mu = mu_of_r_prov(ipoint,istate)
+ weight = final_weight_at_r_vector(ipoint)
+ rho_a = one_e_dm_and_grad_alpha_in_r(4,ipoint,istate)
+ rho_b = one_e_dm_and_grad_beta_in_r(4,ipoint,istate)
+ ! Ecmd within the LDA approximation of PRB 73, 155111 (2006)
+ call ESRC_MD_LDAERF (mu,rho_a,rho_b,dospin,ec)
+ if(isnan(ec))then
+ print*,'ec is nan'
+ stop
+ endif
+ ecmd_lda_mu_of_r(istate) += weight * ec
+ enddo
+ enddo
+ call wall_time(wall1)
+ print*,'Time for ecmd_lda_mu_of_r :',wall1-wall0
+ END_PROVIDER
+
+
+BEGIN_PROVIDER [double precision, ecmd_pbe_ueg_mu_of_r, (N_states)]
+ BEGIN_DOC
+ ! ecmd_pbe_ueg_mu_of_r = multi-determinantal Ecmd within the PBE-UEG approximation with mu(r) ,
+ !
+ ! see Eqs. 13-14b in Phys.Chem.Lett.2019, 10, 2931 2937; https://pubs.acs.org/doi/10.1021/acs.jpclett.9b01176
+ !
+ ! Based on the PBE-on-top functional (see Eqs. 26, 27 of J. Chem. Phys.150, 084103 (2019); doi: 10.1063/1.5082638)
+ !
+ ! but it the on-top pair density of the UEG as an approximation of the exact on-top pair density
+ END_DOC
+ implicit none
+ double precision :: weight
+ integer :: ipoint,istate
+ double precision :: eps_c_md_PBE,mu,rho_a,rho_b,grad_rho_a(3),grad_rho_b(3),on_top
+ double precision :: g0_UEG_mu_inf
+
+ ecmd_pbe_ueg_mu_of_r = 0.d0
+
+ print*,'Providing ecmd_pbe_ueg_mu_of_r ...'
+ call wall_time(wall0)
+ do istate = 1, N_states
+ do ipoint = 1, n_points_final_grid
+ weight=final_weight_at_r_vector(ipoint)
+
+ ! mu(r) defined by Eq. (37) of J. Chem. Phys. 149, 194301 (2018)
+ mu = mu_of_r_prov(ipoint,istate)
+
+ rho_a = one_e_dm_and_grad_alpha_in_r(4,ipoint,istate)
+ rho_b = one_e_dm_and_grad_beta_in_r(4,ipoint,istate)
+ grad_rho_a(1:3) = one_e_dm_and_grad_alpha_in_r(1:3,ipoint,istate)
+ grad_rho_b(1:3) = one_e_dm_and_grad_beta_in_r(1:3,ipoint,istate)
+
+! We take the on-top pair density of the UEG which is (1-zeta^2) rhoc^2 g0 = 4 rhoa * rhob * g0
+ on_top = 4.d0 * rho_a * rho_b * g0_UEG_mu_inf(rho_a,rho_b)
+
+! The form of interpolated (mu=0 ---> mu=infinity) functional originally introduced in JCP, 150, 084103 1-10 (2019)
+ call ec_md_pbe_on_top_general(mu,rho_a,rho_b,grad_rho_a,grad_rho_b,on_top,eps_c_md_PBE)
+ ecmd_pbe_ueg_mu_of_r(istate) += eps_c_md_PBE * weight
+ enddo
+ enddo
+ double precision :: wall1, wall0
+ call wall_time(wall1)
+ print*,'Time for the ecmd_pbe_ueg_mu_of_r:',wall1-wall0
+
+END_PROVIDER
diff --git a/src/becke_numerical_grid/EZFIO.cfg b/src/becke_numerical_grid/EZFIO.cfg
index ca2100a1..17e8fd90 100644
--- a/src/becke_numerical_grid/EZFIO.cfg
+++ b/src/becke_numerical_grid/EZFIO.cfg
@@ -14,3 +14,22 @@ type: double precision
doc: threshold on the weight of a given grid point
interface: ezfio,provider,ocaml
default: 1.e-20
+
+[my_grid_becke]
+type: logical
+doc: if True, the number of angular and radial grid points are read from EZFIO
+interface: ezfio,provider,ocaml
+default: False
+
+[my_n_pt_r_grid]
+type: integer
+doc: Number of radial grid points given from input
+interface: ezfio,provider,ocaml
+default: 300
+
+[my_n_pt_a_grid]
+type: integer
+doc: Number of angular grid points given from input. Warning, this number cannot be any integer. See file list_angular_grid
+interface: ezfio,provider,ocaml
+default: 1202
+
diff --git a/src/becke_numerical_grid/grid_becke.irp.f b/src/becke_numerical_grid/grid_becke.irp.f
index e72f6460..bedf0a84 100644
--- a/src/becke_numerical_grid/grid_becke.irp.f
+++ b/src/becke_numerical_grid/grid_becke.irp.f
@@ -8,7 +8,8 @@
!
! These numbers are automatically set by setting the grid_type_sgn parameter
END_DOC
-select case (grid_type_sgn)
+if(.not.my_grid_becke)then
+ select case (grid_type_sgn)
case(0)
n_points_radial_grid = 23
n_points_integration_angular = 170
@@ -25,6 +26,10 @@ select case (grid_type_sgn)
write(*,*) '!!! Quadrature grid not available !!!'
stop
end select
+else
+ n_points_radial_grid = my_n_pt_r_grid
+ n_points_integration_angular = my_n_pt_a_grid
+endif
END_PROVIDER
BEGIN_PROVIDER [integer, n_points_grid_per_atom]
diff --git a/src/becke_numerical_grid/grid_becke_vector.irp.f b/src/becke_numerical_grid/grid_becke_vector.irp.f
index 3c2a6b91..a72200f7 100644
--- a/src/becke_numerical_grid/grid_becke_vector.irp.f
+++ b/src/becke_numerical_grid/grid_becke_vector.irp.f
@@ -18,6 +18,7 @@ BEGIN_PROVIDER [integer, n_points_final_grid]
enddo
print*,'n_points_final_grid = ',n_points_final_grid
print*,'n max point = ',n_points_integration_angular*(n_points_radial_grid*nucl_num - 1)
+ call ezfio_set_becke_numerical_grid_n_points_final_grid(n_points_final_grid)
END_PROVIDER
BEGIN_PROVIDER [double precision, final_grid_points, (3,n_points_final_grid)]
diff --git a/src/becke_numerical_grid/list_angular_grid b/src/becke_numerical_grid/list_angular_grid
new file mode 100644
index 00000000..252c7432
--- /dev/null
+++ b/src/becke_numerical_grid/list_angular_grid
@@ -0,0 +1,32 @@
+0006
+0014
+0026
+0038
+0050
+0074
+0086
+0110
+0146
+0170
+0194
+0230
+0266
+0302
+0350
+0434
+0590
+0770
+0974
+1202
+1454
+1730
+2030
+2354
+2702
+3074
+3470
+3890
+4334
+4802
+5294
+5810
diff --git a/src/bitmask/EZFIO.cfg b/src/bitmask/EZFIO.cfg
new file mode 100644
index 00000000..9d713304
--- /dev/null
+++ b/src/bitmask/EZFIO.cfg
@@ -0,0 +1,5 @@
+[n_act_orb]
+type: integer
+doc: Number of active |MOs|
+interface: ezfio
+
diff --git a/src/bitmask/bitmasks.irp.f b/src/bitmask/bitmasks.irp.f
index d8580e63..a13644cd 100644
--- a/src/bitmask/bitmasks.irp.f
+++ b/src/bitmask/bitmasks.irp.f
@@ -343,43 +343,45 @@ END_PROVIDER
-!BEGIN_PROVIDER [ integer(bit_kind), generators_bitmask, (N_int,2,6) ]
-! implicit none
-! BEGIN_DOC
-! ! Bitmasks for generator determinants.
-! ! (N_int, alpha/beta, hole/particle, generator).
-! !
-! ! 3rd index is :
-! !
-! ! * 1 : hole for single exc
-! !
-! ! * 2 : particle for single exc
-! !
-! ! * 3 : hole for 1st exc of double
-! !
-! ! * 4 : particle for 1st exc of double
-! !
-! ! * 5 : hole for 2nd exc of double
-! !
-! ! * 6 : particle for 2nd exc of double
-! !
-! END_DOC
-! logical :: exists
-! PROVIDE ezfio_filename full_ijkl_bitmask
-!
-! integer :: ispin, i
-! do ispin=1,2
-! do i=1,N_int
-! generators_bitmask(i,ispin,s_hole ) = reunion_of_inact_act_bitmask(i,ispin)
-! generators_bitmask(i,ispin,s_part ) = reunion_of_act_virt_bitmask(i,ispin)
-! generators_bitmask(i,ispin,d_hole1) = reunion_of_inact_act_bitmask(i,ispin)
-! generators_bitmask(i,ispin,d_part1) = reunion_of_act_virt_bitmask(i,ispin)
-! generators_bitmask(i,ispin,d_hole2) = reunion_of_inact_act_bitmask(i,ispin)
-! generators_bitmask(i,ispin,d_part2) = reunion_of_act_virt_bitmask(i,ispin)
-! enddo
-! enddo
-!
-!END_PROVIDER
+BEGIN_PROVIDER [ integer(bit_kind), generators_bitmask_kpts, (N_int,2,6,kpt_num) ]
+ implicit none
+ BEGIN_DOC
+ ! Bitmasks for generator determinants.
+ ! (N_int, alpha/beta, hole/particle, generator).
+ !
+ ! 3rd index is :
+ !
+ ! * 1 : hole for single exc
+ !
+ ! * 2 : particle for single exc
+ !
+ ! * 3 : hole for 1st exc of double
+ !
+ ! * 4 : particle for 1st exc of double
+ !
+ ! * 5 : hole for 2nd exc of double
+ !
+ ! * 6 : particle for 2nd exc of double
+ !
+ END_DOC
+ logical :: exists
+ PROVIDE ezfio_filename full_ijkl_bitmask
+
+ integer :: ispin, i, k
+ do k=1,kpt_num
+ do ispin=1,2
+ do i=1,N_int
+ generators_bitmask_kpts(i,ispin,s_hole ,k) = reunion_of_inact_act_bitmask_kpts(i,ispin,k)
+ generators_bitmask_kpts(i,ispin,s_part ,k) = reunion_of_act_virt_bitmask_kpts(i,ispin,k)
+ generators_bitmask_kpts(i,ispin,d_hole1,k) = reunion_of_inact_act_bitmask_kpts(i,ispin,k)
+ generators_bitmask_kpts(i,ispin,d_part1,k) = reunion_of_act_virt_bitmask_kpts(i,ispin,k)
+ generators_bitmask_kpts(i,ispin,d_hole2,k) = reunion_of_inact_act_bitmask_kpts(i,ispin,k)
+ generators_bitmask_kpts(i,ispin,d_part2,k) = reunion_of_act_virt_bitmask_kpts(i,ispin,k)
+ enddo
+ enddo
+ enddo
+
+END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), reunion_of_core_inact_bitmask_kpts, (N_int,2,kpt_num)]
implicit none
diff --git a/src/bitmask/core_inact_act_virt.irp.f b/src/bitmask/core_inact_act_virt.irp.f
index ae00d774..e304aa84 100644
--- a/src/bitmask/core_inact_act_virt.irp.f
+++ b/src/bitmask/core_inact_act_virt.irp.f
@@ -49,9 +49,10 @@ BEGIN_PROVIDER [ integer, n_act_orb]
n_act_orb += 1
endif
enddo
-
call write_int(6,n_act_orb, 'Number of active MOs')
-
+ if (mpi_master) then
+ call ezfio_set_bitmask_n_act_orb(n_act_orb)
+ endif
END_PROVIDER
BEGIN_PROVIDER [ integer, n_virt_orb ]
@@ -413,6 +414,37 @@ END_PROVIDER
print *, list_inact_act(1:n_inact_act_orb)
END_PROVIDER
+
+BEGIN_PROVIDER [integer, n_all_but_del_orb]
+ implicit none
+ integer :: i
+ n_all_but_del_orb = 0
+ do i = 1, mo_num
+ if( trim(mo_class(i))=="Core" &
+ .or. trim(mo_class(i))=="Inactive" &
+ .or. trim(mo_class(i))=="Active" &
+ .or. trim(mo_class(i))=="Virtual" )then
+ n_all_but_del_orb +=1
+ endif
+ enddo
+END_PROVIDER
+
+BEGIN_PROVIDER [integer, list_all_but_del_orb, (n_all_but_del_orb)]
+ implicit none
+ integer :: i,j
+ j = 0
+ do i = 1, mo_num
+ if( trim(mo_class(i))=="Core" &
+ .or. trim(mo_class(i))=="Inactive" &
+ .or. trim(mo_class(i))=="Active" &
+ .or. trim(mo_class(i))=="Virtual" )then
+ j += 1
+ list_all_but_del_orb(j) = i
+ endif
+ enddo
+
+END_PROVIDER
+
!============================================!
! !
! kpts !
@@ -923,4 +955,5 @@ END_PROVIDER
print *, list_inact_act_kpts(1:n_inact_act_orb_kpts(k),k)
enddo
END_PROVIDER
-
+
+!todo: {n,list}_all_but_del_orb_kpts
diff --git a/src/cas_based_on_top/NEED b/src/cas_based_on_top/NEED
new file mode 100644
index 00000000..d9a14e4a
--- /dev/null
+++ b/src/cas_based_on_top/NEED
@@ -0,0 +1,2 @@
+two_body_rdm
+dft_utils_in_r
diff --git a/src/cas_based_on_top/README.rst b/src/cas_based_on_top/README.rst
new file mode 100644
index 00000000..3b8a1897
--- /dev/null
+++ b/src/cas_based_on_top/README.rst
@@ -0,0 +1,9 @@
+==============
+on_top_density
+==============
+
+This plugin proposes different routines/providers to compute the on-top pair density of a CAS-based wave function.
+
+This means that all determinants in psi_det must belong to an active-space.
+
+As usual, see the file "example.irp.f" to get introduced to the main providers/routines.
diff --git a/src/cas_based_on_top/c_i_a_v_mos.irp.f b/src/cas_based_on_top/c_i_a_v_mos.irp.f
new file mode 100644
index 00000000..58192f5a
--- /dev/null
+++ b/src/cas_based_on_top/c_i_a_v_mos.irp.f
@@ -0,0 +1,125 @@
+
+ BEGIN_PROVIDER[double precision, core_mos_in_r_array, (n_core_orb,n_points_final_grid)]
+&BEGIN_PROVIDER[double precision, core_mos_in_r_array_transp,(n_points_final_grid,n_core_orb)]
+ implicit none
+ BEGIN_DOC
+! all COREE MOs on the grid points, arranged in two different ways
+ END_DOC
+ integer :: i,j,k
+ do i = 1, n_core_orb
+ j = list_core(i)
+ do k = 1, n_points_final_grid
+ core_mos_in_r_array_transp(k,i) = mos_in_r_array_transp(k,j)
+ enddo
+ enddo
+
+ do k = 1, n_points_final_grid
+ do i = 1, n_core_orb
+ core_mos_in_r_array(i,k) = core_mos_in_r_array_transp(k,i)
+ enddo
+ enddo
+
+END_PROVIDER
+
+
+ BEGIN_PROVIDER[double precision, inact_mos_in_r_array, (n_inact_orb,n_points_final_grid)]
+&BEGIN_PROVIDER[double precision, inact_mos_in_r_array_transp,(n_points_final_grid,n_inact_orb)]
+ implicit none
+ BEGIN_DOC
+! all INACTIVE MOs on the grid points, arranged in two different ways
+ END_DOC
+ integer :: i,j,k
+ do i = 1, n_inact_orb
+ j = list_inact(i)
+ do k = 1, n_points_final_grid
+ inact_mos_in_r_array_transp(k,i) = mos_in_r_array_transp(k,j)
+ enddo
+ enddo
+
+ do k = 1, n_points_final_grid
+ do i = 1, n_inact_orb
+ inact_mos_in_r_array(i,k) = inact_mos_in_r_array_transp(k,i)
+ enddo
+ enddo
+
+END_PROVIDER
+
+ BEGIN_PROVIDER[double precision, act_mos_in_r_array, (n_act_orb,n_points_final_grid)]
+&BEGIN_PROVIDER[double precision, act_mos_in_r_array_transp,(n_points_final_grid,n_act_orb)]
+ implicit none
+ BEGIN_DOC
+! all ACTIVE MOs on the grid points, arranged in two different ways
+ END_DOC
+ integer :: i,j,k
+ do i = 1, n_act_orb
+ j = list_act(i)
+ do k = 1, n_points_final_grid
+ act_mos_in_r_array_transp(k,i) = mos_in_r_array_transp(k,j)
+ enddo
+ enddo
+
+ do k = 1, n_points_final_grid
+ do i = 1, n_act_orb
+ act_mos_in_r_array(i,k) = act_mos_in_r_array_transp(k,i)
+ enddo
+ enddo
+
+END_PROVIDER
+
+
+ BEGIN_PROVIDER[double precision, virt_mos_in_r_array, (n_virt_orb,n_points_final_grid)]
+&BEGIN_PROVIDER[double precision, virt_mos_in_r_array_transp,(n_points_final_grid,n_virt_orb)]
+ implicit none
+ BEGIN_DOC
+! all VIRTUAL MOs on the grid points, arranged in two different ways
+ END_DOC
+ integer :: i,j,k
+ do i = 1, n_virt_orb
+ j = list_virt(i)
+ do k = 1, n_points_final_grid
+ virt_mos_in_r_array_transp(k,i) = mos_in_r_array_transp(k,j)
+ enddo
+ enddo
+
+ do k = 1, n_points_final_grid
+ do i = 1, n_virt_orb
+ virt_mos_in_r_array(i,k) = virt_mos_in_r_array_transp(k,i)
+ enddo
+ enddo
+
+END_PROVIDER
+
+ BEGIN_PROVIDER[double precision, core_inact_act_mos_in_r_array, (n_core_inact_act_orb,n_points_final_grid)]
+&BEGIN_PROVIDER[double precision, core_inact_act_mos_in_r_array_transp,(n_points_final_grid,n_core_inact_act_orb)]
+ implicit none
+ integer :: i,j,k
+ do i = 1, n_core_inact_act_orb
+ j = list_core_inact_act(i)
+ do k = 1, n_points_final_grid
+ core_inact_act_mos_in_r_array_transp(k,i) = mos_in_r_array_transp(k,j)
+ enddo
+ enddo
+
+ do k = 1, n_points_final_grid
+ do i = 1, n_core_inact_act_orb
+ core_inact_act_mos_in_r_array(i,k) = core_inact_act_mos_in_r_array_transp(k,i)
+ enddo
+ enddo
+
+END_PROVIDER
+
+ BEGIN_PROVIDER[double precision, core_inact_act_mos_grad_in_r_array, (3,n_core_inact_act_orb,n_points_final_grid)]
+ implicit none
+ integer :: i,j,k,l
+ do i = 1, n_core_inact_act_orb
+ j = list_core_inact_act(i)
+ do k = 1, n_points_final_grid
+ do l = 1, 3
+ core_inact_act_mos_grad_in_r_array(l,i,k) = mos_grad_in_r_array(j,k,l)
+ enddo
+ enddo
+ enddo
+
+END_PROVIDER
+
+
diff --git a/src/cas_based_on_top/cas_based_density.irp.f b/src/cas_based_on_top/cas_based_density.irp.f
new file mode 100644
index 00000000..bec4da15
--- /dev/null
+++ b/src/cas_based_on_top/cas_based_density.irp.f
@@ -0,0 +1,47 @@
+program cas_based_density
+ implicit none
+ BEGIN_DOC
+! TODO : Small example to use the different quantities in this plugin
+ END_DOC
+
+ !! You force QP2 to read the wave function in the EZFIO folder
+ !! It is assumed that all Slater determinants in the wave function
+ !! belongs to an active space defined by core, inactive and active list of orbitals
+ read_wf = .True.
+ touch read_wf
+ call routine_test_cas_based_density
+
+end
+
+subroutine routine_test_cas_based_density
+ implicit none
+ integer :: ipoint, istate
+ double precision :: accu_n_elec(N_states),accu_n_elec_2(N_states)
+
+ ! PROVIDERS
+ accu_n_elec = 0.d0
+ do istate = 1, N_states
+ do ipoint = 1, n_points_final_grid
+ accu_n_elec(istate) += one_e_cas_total_density(ipoint,istate) * final_weight_at_r_vector(ipoint)
+ enddo
+ print*,'istate = ',istate
+ print*,'accu_n_elec = ',accu_n_elec(istate)
+ enddo
+
+ ! ROUTINES
+ double precision :: r(3),core_dens,inact_dens,act_dens(2,N_states),total_cas_dens(N_states)
+ accu_n_elec_2 = 0.d0
+ do ipoint = 1, n_points_final_grid
+ r(:) = final_grid_points(:,ipoint)
+ call give_cas_density_in_r(core_dens,inact_dens,act_dens,total_cas_dens,r)
+ do istate = 1, N_states
+ accu_n_elec_2(istate) += total_cas_dens(istate) * final_weight_at_r_vector(ipoint)
+ enddo
+ enddo
+
+ do istate = 1, N_states
+ print*,'istate = ',istate
+ print*,'accu_n_elec = ',accu_n_elec_2(istate)
+ enddo
+
+end
diff --git a/src/cas_based_on_top/cas_based_on_top.irp.f b/src/cas_based_on_top/cas_based_on_top.irp.f
new file mode 100644
index 00000000..89516336
--- /dev/null
+++ b/src/cas_based_on_top/cas_based_on_top.irp.f
@@ -0,0 +1,19 @@
+program cas_based_on_top_density
+ implicit none
+ BEGIN_DOC
+! TODO : Small example to use the different quantities in this plugin
+ END_DOC
+
+ !! You force QP2 to read the wave function in the EZFIO folder
+ !! It is assumed that all Slater determinants in the wave function
+ !! belongs to an active space defined by core, inactive and active list of orbitals
+ read_wf = .True.
+ touch read_wf
+! call routine_test_cas_based_on_top_density
+ call routine
+end
+
+subroutine routine
+ implicit none
+ provide total_cas_on_top_density
+end
diff --git a/src/cas_based_on_top/cas_dens_prov.irp.f b/src/cas_based_on_top/cas_dens_prov.irp.f
new file mode 100644
index 00000000..453356b3
--- /dev/null
+++ b/src/cas_based_on_top/cas_dens_prov.irp.f
@@ -0,0 +1,99 @@
+
+ BEGIN_PROVIDER [double precision, one_e_cas_total_density ,(n_points_final_grid,N_states) ]
+ implicit none
+ BEGIN_DOC
+ ! one_e_cas_total_density = TOTAL DENSITY FOR a CAS wave function
+ !
+ ! WARNING : if "no_core_density" == .True. then the core part of density is ignored
+ END_DOC
+ integer :: ipoint,i,j,istate
+ do istate = 1, N_states
+ do ipoint = 1, n_points_final_grid
+ one_e_cas_total_density(ipoint,istate) = one_e_act_density_alpha(ipoint,istate) + one_e_act_density_beta(ipoint,istate) &
+ + 2.d0 * inact_density(ipoint)
+ if(.not.no_core_density)then !!! YOU ADD THE CORE DENSITY
+ one_e_cas_total_density(ipoint,istate) += 2.d0 * core_density(ipoint)
+ endif
+ enddo
+ enddo
+ END_PROVIDER
+
+ BEGIN_PROVIDER [double precision, one_e_act_density_alpha,(n_points_final_grid,N_states) ]
+ implicit none
+ BEGIN_DOC
+ ! one_e_act_density_alpha = pure ACTIVE part of the DENSITY for ALPHA ELECTRONS
+ END_DOC
+ one_e_act_density_alpha = 0.d0
+ integer :: ipoint,i,j,istate
+ do istate = 1, N_states
+ do ipoint = 1, n_points_final_grid
+ do i = 1, n_act_orb
+ do j = 1, n_act_orb
+ one_e_act_density_alpha(ipoint,istate) += one_e_act_dm_alpha_mo_for_dft(j,i,istate) * act_mos_in_r_array(j,ipoint) * act_mos_in_r_array(i,ipoint)
+ enddo
+ enddo
+ enddo
+ enddo
+ END_PROVIDER
+
+
+
+
+ BEGIN_PROVIDER [double precision, one_e_act_density_beta,(n_points_final_grid,N_states) ]
+ implicit none
+ BEGIN_DOC
+ ! one_e_act_density_beta = pure ACTIVE part of the DENSITY for BETA ELECTRONS
+ END_DOC
+ one_e_act_density_beta = 0.d0
+ integer :: ipoint,i,j,istate
+ do istate = 1, N_states
+ do ipoint = 1, n_points_final_grid
+ do i = 1, n_act_orb
+ do j = 1, n_act_orb
+ one_e_act_density_beta(ipoint,istate) += one_e_act_dm_beta_mo_for_dft(j,i,istate) * act_mos_in_r_array(j,ipoint) * act_mos_in_r_array(i,ipoint)
+ enddo
+ enddo
+ enddo
+ enddo
+ END_PROVIDER
+
+
+
+ BEGIN_PROVIDER [double precision, inact_density, (n_points_final_grid) ]
+ implicit none
+ BEGIN_DOC
+! INACTIVE part of the density for alpha/beta.
+!
+! WARNING :: IF YOU NEED THE TOTAL DENSITY COMING FROM THE INACTIVE,
+!
+! YOU MUST MULTIPLY BY TWO
+ END_DOC
+ integer :: i,j
+ inact_density = 0.d0
+ do i = 1, n_points_final_grid
+ do j = 1, n_inact_orb
+ inact_density(i) += inact_mos_in_r_array(j,i) **2
+ enddo
+ enddo
+
+END_PROVIDER
+
+ BEGIN_PROVIDER [double precision, core_density, (n_points_final_grid) ]
+ implicit none
+ BEGIN_DOC
+! CORE part of the density for alpha/beta.
+!
+! WARNING :: IF YOU NEED THE TOTAL DENSITY COMING FROM THE CORE,
+!
+! YOU MUST MULTIPLY BY TWO
+ END_DOC
+ integer :: i,j
+ core_density = 0.d0
+ do i = 1, n_points_final_grid
+ do j = 1, n_core_orb
+ core_density(i) += core_mos_in_r_array(j,i) **2
+ enddo
+ enddo
+
+END_PROVIDER
+
diff --git a/src/cas_based_on_top/cas_dens_rout.irp.f b/src/cas_based_on_top/cas_dens_rout.irp.f
new file mode 100644
index 00000000..7e7d8d99
--- /dev/null
+++ b/src/cas_based_on_top/cas_dens_rout.irp.f
@@ -0,0 +1,65 @@
+subroutine give_cas_density_in_r(core_dens,inact_dens,act_dens,total_cas_dens,r)
+ implicit none
+ BEGIN_DOC
+ ! returns the different component of the density at grid point r(3) for a CAS wave function
+ !
+ ! core_dens : density coming from the CORE orbitals
+ !
+ ! inact_dens : density coming from the INACT orbitals
+ !
+ ! act_dens(1/2,1:N_states) : active part of the alpha/beta electrons for all states
+ !
+ ! total_cas_dens : total density of the cas wave function
+ !
+ ! WARNING : if "no_core_density" == .True. then the core part of density is ignored in total_cas_dens
+ END_DOC
+
+ double precision, intent(in) :: r(3)
+ double precision, intent(out) :: core_dens, inact_dens, act_dens(2,N_states), total_cas_dens(N_states)
+
+ double precision, allocatable :: mos_array(:),act_mos(:)
+ allocate(mos_array(mo_num))
+ call give_all_mos_at_r(r,mos_array)
+ integer :: i,iorb,j,jorb,istate
+
+ ! core part of the density
+ core_dens = 0.d0
+ do i = 1, n_core_orb
+ iorb = list_core(i)
+ core_dens += mos_array(iorb)*mos_array(iorb)
+ enddo
+ core_dens = core_dens * 2.d0
+
+ ! inactive part of the density
+ inact_dens = 0.d0
+ do i = 1, n_inact_orb
+ iorb = list_inact(i)
+ inact_dens += mos_array(iorb)*mos_array(iorb)
+ enddo
+ inact_dens = inact_dens * 2.d0
+
+ allocate(act_mos(n_act_orb))
+ do i = 1, n_act_orb
+ iorb = list_act(i)
+ act_mos(i) = mos_array(iorb)
+ enddo
+
+ ! active part of the density for alpha/beta and all states
+ act_dens = 0.d0
+ do istate = 1, N_states
+ do i = 1, n_act_orb
+ do j = 1, n_act_orb
+ act_dens(1,istate) += one_e_act_dm_alpha_mo_for_dft(j,i,istate) * act_mos(j) * act_mos(i)
+ act_dens(2,istate) += one_e_act_dm_beta_mo_for_dft(j,i,istate) * act_mos(j) * act_mos(i)
+ enddo
+ enddo
+ enddo
+
+ ! TOTAL density for all states
+ do istate = 1, N_states
+ total_cas_dens(istate) = inact_dens + act_dens(1,istate) + act_dens(2,istate)
+ if(.not.no_core_density)then !!! YOU ADD THE CORE DENSITY
+ total_cas_dens(istate) += core_dens
+ endif
+ enddo
+end
diff --git a/src/cas_based_on_top/cas_one_e_rdm.irp.f b/src/cas_based_on_top/cas_one_e_rdm.irp.f
new file mode 100644
index 00000000..df4ca271
--- /dev/null
+++ b/src/cas_based_on_top/cas_one_e_rdm.irp.f
@@ -0,0 +1,37 @@
+
+ BEGIN_PROVIDER [double precision, one_e_act_dm_beta_mo_for_dft, (n_act_orb,n_act_orb,N_states)]
+ implicit none
+ BEGIN_DOC
+ ! one_e_act_dm_beta_mo_for_dft = pure ACTIVE part of the ONE ELECTRON REDUCED DENSITY MATRIX for the BETA ELECTRONS
+ END_DOC
+ integer :: i,j,ii,jj,istate
+ do istate = 1, N_states
+ do ii = 1, n_act_orb
+ i = list_act(ii)
+ do jj = 1, n_act_orb
+ j = list_act(jj)
+ one_e_act_dm_beta_mo_for_dft(jj,ii,istate) = one_e_dm_mo_beta_for_dft(j,i,istate)
+ enddo
+ enddo
+ enddo
+
+END_PROVIDER
+
+ BEGIN_PROVIDER [double precision, one_e_act_dm_alpha_mo_for_dft, (n_act_orb,n_act_orb,N_states)]
+ implicit none
+ BEGIN_DOC
+ ! one_e_act_dm_alpha_mo_for_dft = pure ACTIVE part of the ONE ELECTRON REDUCED DENSITY MATRIX for the ALPHA ELECTRONS
+ END_DOC
+ integer :: i,j,ii,jj,istate
+ do istate = 1, N_states
+ do ii = 1, n_act_orb
+ i = list_act(ii)
+ do jj = 1, n_act_orb
+ j = list_act(jj)
+ one_e_act_dm_alpha_mo_for_dft(jj,ii,istate) = one_e_dm_mo_alpha_for_dft(j,i,istate)
+ enddo
+ enddo
+ enddo
+
+END_PROVIDER
+
diff --git a/src/cas_based_on_top/eff_spin_dens.irp.f b/src/cas_based_on_top/eff_spin_dens.irp.f
new file mode 100644
index 00000000..8a70846a
--- /dev/null
+++ b/src/cas_based_on_top/eff_spin_dens.irp.f
@@ -0,0 +1,68 @@
+ BEGIN_PROVIDER [double precision, effective_spin_dm, (n_points_final_grid,N_states) ]
+&BEGIN_PROVIDER [double precision, grad_effective_spin_dm, (3,n_points_final_grid,N_states) ]
+ implicit none
+ BEGIN_DOC
+! effective_spin_dm(r_i) = \sqrt( n(r)^2 - 4 * ontop(r) )
+! effective spin density obtained from the total density and on-top pair density
+! see equation (6) of Phys. Chem. Chem. Phys., 2015, 17, 22412--22422 | 22413
+ END_DOC
+ provide total_cas_on_top_density
+ integer :: i_point,i_state,i
+ double precision :: n2,m2,thr
+ thr = 1.d-14
+ effective_spin_dm = 0.d0
+ grad_effective_spin_dm = 0.d0
+ do i_state = 1, N_states
+ do i_point = 1, n_points_final_grid
+ n2 = (one_e_dm_and_grad_alpha_in_r(4,i_point,i_state) + one_e_dm_and_grad_beta_in_r(4,i_point,i_state))
+ ! density squared
+ n2 = n2 * n2
+ if(n2 - 4.D0 * total_cas_on_top_density(i_point,i_state).gt.thr)then
+ effective_spin_dm(i_point,i_state) = dsqrt(n2 - 4.D0 * total_cas_on_top_density(i_point,i_state))
+ if(isnan(effective_spin_dm(i_point,i_state)))then
+ print*,'isnan(effective_spin_dm(i_point,i_state)'
+ stop
+ endif
+ m2 = effective_spin_dm(i_point,i_state)
+ m2 = 0.5d0 / m2 ! 1/(2 * sqrt(n(r)^2 - 4 * ontop(r)) )
+ do i = 1, 3
+ grad_effective_spin_dm(i,i_point,i_state) = m2 * ( one_e_stuff_for_pbe(i,i_point,i_state) - 4.d0 * grad_total_cas_on_top_density(i,i_point,i_state) )
+ enddo
+ else
+ effective_spin_dm(i_point,i_state) = 0.d0
+ grad_effective_spin_dm(:,i_point,i_state) = 0.d0
+ endif
+ enddo
+ enddo
+
+END_PROVIDER
+
+
+ BEGIN_PROVIDER [double precision, effective_alpha_dm, (n_points_final_grid,N_states) ]
+&BEGIN_PROVIDER [double precision, effective_beta_dm, (n_points_final_grid,N_states) ]
+&BEGIN_PROVIDER [double precision, grad_effective_alpha_dm, (3,n_points_final_grid,N_states) ]
+&BEGIN_PROVIDER [double precision, grad_effective_beta_dm, (3,n_points_final_grid,N_states) ]
+ implicit none
+ BEGIN_DOC
+! effective_alpha_dm(r_i) = 1/2 * (effective_spin_dm(r_i) + n(r_i))
+! effective_beta_dm(r_i) = 1/2 * (-effective_spin_dm(r_i) + n(r_i))
+ END_DOC
+ provide total_cas_on_top_density
+ integer :: i_point,i_state,i
+ double precision :: n,grad_n
+ do i_state = 1, N_states
+ do i_point = 1, n_points_final_grid
+ n = (one_e_dm_and_grad_alpha_in_r(4,i_point,i_state) + one_e_dm_and_grad_beta_in_r(4,i_point,i_state))
+ effective_alpha_dm(i_point,i_state) = 0.5d0 * (n + effective_spin_dm(i_point,i_state))
+ effective_beta_dm(i_point,i_state) = 0.5d0 * (n - effective_spin_dm(i_point,i_state))
+ do i = 1, 3
+ grad_n = (one_e_dm_and_grad_alpha_in_r(i,i_point,i_state) + one_e_dm_and_grad_beta_in_r(i,i_point,i_state))
+ grad_effective_alpha_dm(i,i_point,i_state) = 0.5d0 * (grad_n + grad_effective_spin_dm(i,i_point,i_state) )
+ grad_effective_beta_dm(i,i_point,i_state) = 0.5d0 * (grad_n - grad_effective_spin_dm(i,i_point,i_state) )
+ enddo
+ enddo
+ enddo
+
+END_PROVIDER
+
+
diff --git a/src/cas_based_on_top/example.irp.f b/src/cas_based_on_top/example.irp.f
new file mode 100644
index 00000000..f00956e3
--- /dev/null
+++ b/src/cas_based_on_top/example.irp.f
@@ -0,0 +1,41 @@
+
+subroutine write_on_top_in_real_space
+ implicit none
+ BEGIN_DOC
+! This routines is a simple example of how to plot the on-top pair density on a simple 1D grid
+ END_DOC
+ double precision :: zmax,dz,r(3),on_top_in_r,total_density,zcenter,dist
+
+ integer :: nz,i,istate
+ character*(128) :: output
+ integer :: i_unit_output,getUnitAndOpen
+ PROVIDE ezfio_filename
+ output=trim(ezfio_filename)//'.on_top'
+ print*,'output = ',trim(output)
+ i_unit_output = getUnitAndOpen(output,'w')
+
+
+ zmax = 2.0d0
+ print*,'nucl_coord(1,3) = ',nucl_coord(1,3)
+ print*,'nucl_coord(2,3) = ',nucl_coord(2,3)
+ dist = dabs(nucl_coord(1,3) - nucl_coord(2,3))
+ zmax += dist
+ zcenter = (nucl_coord(1,3) + nucl_coord(2,3))*0.5d0
+ print*,'zcenter = ',zcenter
+ print*,'zmax = ',zmax
+ nz = 1000
+ dz = zmax / dble(nz)
+ r(:) = 0.d0
+ r(3) = zcenter -zmax * 0.5d0
+ print*,'r(3) = ',r(3)
+ istate = 1
+ do i = 1, nz
+ call give_on_top_in_r_one_state(r,istate,on_top_in_r)
+ call give_cas_density_in_r(r,total_density)
+ write(i_unit_output,*)r(3),on_top_in_r,total_density
+ r(3) += dz
+ enddo
+
+
+end
+
diff --git a/src/cas_based_on_top/on_top_cas_prov.irp.f b/src/cas_based_on_top/on_top_cas_prov.irp.f
new file mode 100644
index 00000000..18a7b7d2
--- /dev/null
+++ b/src/cas_based_on_top/on_top_cas_prov.irp.f
@@ -0,0 +1,76 @@
+
+ subroutine act_on_top_on_grid_pt(ipoint,istate,pure_act_on_top_of_r)
+ implicit none
+ BEGIN_DOC
+ ! act_on_top_on_grid_pt returns the purely ACTIVE part of the on top pair density
+ !
+ ! at the grid point ipoint, for the state istate
+ END_DOC
+ integer, intent(in) :: ipoint,istate
+ double precision, intent(out) :: pure_act_on_top_of_r
+ double precision :: phi_i,phi_j,phi_k,phi_l
+ integer :: i,j,k,l
+ ASSERT (istate <= N_states)
+
+ pure_act_on_top_of_r = 0.d0
+ do l = 1, n_act_orb
+ phi_l = act_mos_in_r_array(l,ipoint)
+ do k = 1, n_act_orb
+ phi_k = act_mos_in_r_array(k,ipoint)
+ do j = 1, n_act_orb
+ phi_j = act_mos_in_r_array(j,ipoint)
+ do i = 1, n_act_orb
+ phi_i = act_mos_in_r_array(i,ipoint)
+ ! 1 2 1 2
+ pure_act_on_top_of_r += act_2_rdm_ab_mo(i,j,k,l,istate) * phi_i * phi_j * phi_k * phi_l
+ enddo
+ enddo
+ enddo
+ enddo
+ end
+
+
+ BEGIN_PROVIDER [double precision, total_cas_on_top_density,(n_points_final_grid,N_states) ]
+ implicit none
+ BEGIN_DOC
+ ! on top pair density :: n2(r,r) at each of the Becke's grid point of a CAS-BASED wf
+ !
+ ! Contains all core/inact/act contribution.
+ !
+ ! !!!!! WARNING !!!!! If no_core_density then you REMOVE ALL CONTRIBUTIONS COMING FROM THE CORE ORBITALS
+ END_DOC
+ integer :: i_point,istate
+ double precision :: wall_0,wall_1,core_inact_dm,pure_act_on_top_of_r
+ logical :: no_core
+ print*,'providing the total_cas_on_top_density'
+ ! for parallelization
+ provide inact_density core_density one_e_act_density_beta one_e_act_density_alpha act_mos_in_r_array
+ i_point = 1
+ istate = 1
+ call act_on_top_on_grid_pt(i_point,istate,pure_act_on_top_of_r)
+ call wall_time(wall_0)
+ if(no_core_density)then
+ print*,'USING THE VALENCE ONLY TWO BODY DENSITY'
+ endif
+ do istate = 1, N_states
+ !$OMP PARALLEL DO &
+ !$OMP DEFAULT (NONE) &
+ !$OMP PRIVATE (i_point,core_inact_dm,pure_act_on_top_of_r) &
+ !$OMP SHARED(total_cas_on_top_density,n_points_final_grid,inact_density,core_density,one_e_act_density_beta,one_e_act_density_alpha,no_core_density,istate)
+ do i_point = 1, n_points_final_grid
+ call act_on_top_on_grid_pt(i_point,istate,pure_act_on_top_of_r)
+ if(no_core_density) then
+ core_inact_dm = inact_density(i_point)
+ else
+ core_inact_dm = (inact_density(i_point) + core_density(i_point))
+ endif
+ total_cas_on_top_density(i_point,istate) = pure_act_on_top_of_r + core_inact_dm * (one_e_act_density_beta(i_point,istate) + one_e_act_density_alpha(i_point,istate)) + core_inact_dm*core_inact_dm
+ enddo
+ !$OMP END PARALLEL DO
+ enddo
+ call wall_time(wall_1)
+ print*,'provided the total_cas_on_top_density'
+ print*,'Time to provide :',wall_1 - wall_0
+
+ END_PROVIDER
+
diff --git a/src/cas_based_on_top/on_top_cas_rout.irp.f b/src/cas_based_on_top/on_top_cas_rout.irp.f
new file mode 100644
index 00000000..6a4c15b9
--- /dev/null
+++ b/src/cas_based_on_top/on_top_cas_rout.irp.f
@@ -0,0 +1,118 @@
+
+subroutine give_core_inact_act_density_in_r(r,mos_array,core_density_in_r,inact_density_in_r,act_density_in_r, total_density)
+ implicit none
+ double precision, intent(in) :: r(3),mos_array(mo_num)
+ double precision, intent(out):: core_density_in_r,inact_density_in_r,act_density_in_r(2,N_states),total_density(N_states)
+ BEGIN_DOC
+! core, inactive and active part of the density for alpha/beta electrons
+!
+! the density coming from the core and inactive are the same for alpha/beta electrons
+!
+! act_density(1/2, i) = alpha/beta density for the ith state
+!
+! total_density(i) = 2 * (core_density_in_r+inact_density_in_r) + act_density_in_r(1,i) + act_density_in_r(2,i)
+ END_DOC
+ integer :: i,j,istate
+
+ core_density_in_r = 0.d0
+ do i = 1, n_core_orb
+ j = list_core(i)
+ core_density_in_r += mos_array(j) * mos_array(j)
+ enddo
+
+ inact_density_in_r = 0.d0
+ do i = 1, n_inact_orb
+ j = list_inact(i)
+ inact_density_in_r += mos_array(j) * mos_array(j)
+ enddo
+
+ double precision, allocatable :: act_mos(:)
+ double precision :: tmp
+ allocate(act_mos(n_act_orb))
+ do i = 1, n_act_orb
+ j = list_act(i)
+ act_mos(i) = mos_array(j)
+ enddo
+
+ act_density_in_r = 0.d0
+ do istate = 1, N_states
+ do i = 1, n_act_orb
+ do j = 1, n_act_orb
+ tmp = act_mos(i) * act_mos(j)
+ act_density_in_r(1,istate) += tmp * one_e_act_dm_alpha_mo_for_dft(j,i,istate)
+ act_density_in_r(2,istate) += tmp * one_e_act_dm_beta_mo_for_dft(j,i,istate)
+ enddo
+ enddo
+ total_density(istate) = 2.d0 * (core_density_in_r + inact_density_in_r) + act_density_in_r(1,istate) + act_density_in_r(2,istate)
+ enddo
+
+end
+
+ subroutine give_active_on_top_in_r_one_state(r,istate,mos_array,act_on_top)
+ implicit none
+ BEGIN_DOC
+ ! gives the purely active on-top pair density for a given state
+ END_DOC
+ integer, intent(in) :: istate
+ double precision, intent(in) :: r(3),mos_array(mo_num)
+ double precision, intent(out) :: act_on_top
+ double precision :: phi_i,phi_j,phi_k,phi_l
+ integer :: i,j,k,l
+
+ double precision, allocatable :: act_mos(:)
+ double precision :: tmp
+ allocate(act_mos(n_act_orb))
+ do i = 1, n_act_orb
+ j = list_act(i)
+ act_mos(i) = mos_array(j)
+ enddo
+
+ act_on_top = 0.d0
+ do l = 1, n_act_orb
+ phi_l = act_mos(l)
+ do k = 1, n_act_orb
+ phi_k = act_mos(k)
+ do j = 1, n_act_orb
+ phi_j = act_mos(j)
+ tmp = phi_l * phi_k * phi_j
+ do i = 1, n_act_orb
+ phi_i = act_mos(i)
+ ! 1 2 1 2
+ act_on_top += act_2_rdm_ab_mo(i,j,k,l,istate) * tmp * phi_i
+ enddo
+ enddo
+ enddo
+ enddo
+ end
+
+ subroutine give_on_top_in_r_one_state(r,istate,on_top_in_r)
+ implicit none
+ integer, intent(in) :: istate
+ double precision, intent(in) :: r(3)
+ double precision, intent(out) :: on_top_in_r
+ BEGIN_DOC
+ ! on top pair density in r for the state istate a CAS-BASED wf
+ !
+ ! note that if no_core_density .EQ. .True., all core contributions are excluded
+ END_DOC
+ double precision, allocatable :: mos_array(:)
+ provide act_2_rdm_ab_mo one_e_act_dm_alpha_mo_for_dft one_e_act_dm_beta_mo_for_dft
+ allocate(mos_array(mo_num))
+ call give_all_mos_at_r(r,mos_array)
+
+ double precision :: core_density_in_r, inact_density_in_r, act_density_in_r(2,N_states), total_density(N_states)
+ double precision :: act_on_top,core_inact_dm
+ ! getting the different part of the density in r
+ call give_core_inact_act_density_in_r(r,mos_array,core_density_in_r,inact_density_in_r,act_density_in_r, total_density)
+ ! getting the purely active part of the density in r
+ call give_active_on_top_in_r_one_state(r,istate,mos_array,act_on_top)
+
+ if(no_core_density) then
+ core_inact_dm = inact_density_in_r
+ else
+ core_inact_dm = core_density_in_r + inact_density_in_r
+ endif
+ on_top_in_r = act_on_top + core_inact_dm * (act_density_in_r(1,istate) + act_density_in_r(2,istate)) + core_inact_dm*core_inact_dm
+
+ end
+
diff --git a/src/cas_based_on_top/on_top_grad.irp.f b/src/cas_based_on_top/on_top_grad.irp.f
new file mode 100644
index 00000000..4c581273
--- /dev/null
+++ b/src/cas_based_on_top/on_top_grad.irp.f
@@ -0,0 +1,73 @@
+ subroutine give_on_top_gradient(ipoint,istate,ontop_grad)
+ implicit none
+ BEGIN_DOC
+ ! on top pair density and its gradient evaluated at a given point of the grid
+ ! ontop_grad(1:3) :: gradients of the on-top pair density
+ ! ontop_grad(4) :: on-top pair density
+ END_DOC
+ double precision, intent(out) :: ontop_grad(4)
+ integer, intent(in) :: ipoint,istate
+ double precision :: phi_jkl,phi_ikl,phi_ijl,phi_ijk
+ integer :: i,j,k,l,m
+
+ ontop_grad = 0.d0
+ do l = 1, n_core_inact_act_orb
+ do k = 1, n_core_inact_act_orb
+ do j = 1, n_core_inact_act_orb
+ do i = 1, n_core_inact_act_orb
+ phi_jkl = core_inact_act_mos_in_r_array(j,ipoint) * core_inact_act_mos_in_r_array(k,ipoint) * core_inact_act_mos_in_r_array(l,ipoint)
+ phi_ikl = core_inact_act_mos_in_r_array(i,ipoint) * core_inact_act_mos_in_r_array(k,ipoint) * core_inact_act_mos_in_r_array(l,ipoint)
+ phi_ijl = core_inact_act_mos_in_r_array(i,ipoint) * core_inact_act_mos_in_r_array(j,ipoint) * core_inact_act_mos_in_r_array(l,ipoint)
+ phi_ijk = core_inact_act_mos_in_r_array(i,ipoint) * core_inact_act_mos_in_r_array(j,ipoint) * core_inact_act_mos_in_r_array(k,ipoint)
+ ! 1 2 1 2
+ ontop_grad(4) += phi_ijk * core_inact_act_mos_in_r_array(l,ipoint) * full_occ_2_rdm_ab_mo(i,j,k,l,istate)
+ do m = 1,3
+ ontop_grad (m) += full_occ_2_rdm_ab_mo(i,j,k,l,istate) * &
+ ( core_inact_act_mos_grad_in_r_array(m,i,ipoint) * phi_jkl + core_inact_act_mos_grad_in_r_array(m,j,ipoint) * phi_ikl + &
+ core_inact_act_mos_grad_in_r_array(m,k,ipoint) * phi_ijl + core_inact_act_mos_grad_in_r_array(m,l,ipoint) * phi_ijk )
+ enddo
+ enddo
+ enddo
+ enddo
+ enddo
+ end
+
+ BEGIN_PROVIDER [double precision, grad_total_cas_on_top_density,(4,n_points_final_grid,N_states) ]
+&BEGIN_PROVIDER [double precision, wall_time_core_inact_act_on_top_of_r ]
+ implicit none
+ BEGIN_DOC
+ ! grad_total_cas_on_top_density(1:3,ipoint,istate) : provider for the on top pair density gradient (x,y,z) for the point 'ipoint' and state 'istate'
+ !
+ ! grad_total_cas_on_top_density(4,ipoint,istate) : on top pair density for the point 'ipoint' and state 'istate'
+ END_DOC
+ integer :: i_point,i_state,i
+ double precision :: wall_0,wall_1
+ double precision :: core_inact_act_on_top_of_r_from_provider,ontop_grad(4)
+
+ print*,'providing the core_inact_act_on_top_of_r'
+ i_point = 1
+ provide full_occ_2_rdm_ab_mo
+ i_state = 1
+ call give_on_top_gradient(i_point,i_state,ontop_grad)
+ call wall_time(wall_0)
+ !$OMP PARALLEL DO &
+ !$OMP DEFAULT (NONE) &
+ !$OMP PRIVATE (i_point,i_state,ontop_grad) &
+ !$OMP SHARED(grad_total_cas_on_top_density,n_points_final_grid,N_states)
+ do i_point = 1, n_points_final_grid
+ do i_state = 1, N_states
+ call give_on_top_gradient(i_point,i_state,ontop_grad)
+ do i = 1, 4
+ grad_total_cas_on_top_density(i,i_point,i_state) = ontop_grad(i)
+ enddo
+ enddo
+ enddo
+ !$OMP END PARALLEL DO
+ call wall_time(wall_1)
+ print*,'provided the core_inact_act_on_top_of_r'
+ print*,'Time to provide :',wall_1 - wall_0
+ wall_time_core_inact_act_on_top_of_r = wall_1 - wall_0
+
+ END_PROVIDER
+
+
diff --git a/src/cas_based_on_top/two_body_dens_rout.irp.f b/src/cas_based_on_top/two_body_dens_rout.irp.f
new file mode 100644
index 00000000..4a57a868
--- /dev/null
+++ b/src/cas_based_on_top/two_body_dens_rout.irp.f
@@ -0,0 +1,152 @@
+
+subroutine give_n2_ii_val_ab(r1,r2,two_bod_dens)
+ implicit none
+ BEGIN_DOC
+! contribution from purely inactive orbitals to n2_{\Psi^B}(r_1,r_2) for a CAS wave function
+ END_DOC
+ double precision, intent(in) :: r1(3),r2(3)
+ double precision, intent(out):: two_bod_dens
+ integer :: i,j,m,n,i_m,i_n
+ integer :: i_i,i_j
+ double precision, allocatable :: mos_array_inact_r1(:),mos_array_inact_r2(:)
+ double precision, allocatable :: mos_array_r1(:) , mos_array_r2(:)
+ ! You get all orbitals in r_1 and r_2
+ allocate(mos_array_r1(mo_num) , mos_array_r2(mo_num) )
+ call give_all_mos_at_r(r1,mos_array_r1)
+ call give_all_mos_at_r(r2,mos_array_r2)
+ ! You extract the inactive orbitals
+ allocate(mos_array_inact_r1(n_inact_orb) , mos_array_inact_r2(n_inact_orb) )
+ do i_m = 1, n_inact_orb
+ mos_array_inact_r1(i_m) = mos_array_r1(list_inact(i_m))
+ enddo
+ do i_m = 1, n_inact_orb
+ mos_array_inact_r2(i_m) = mos_array_r2(list_inact(i_m))
+ enddo
+
+ two_bod_dens = 0.d0
+ ! You browse all OCCUPIED ALPHA electrons in the \mathcal{A} space
+ do m = 1, n_inact_orb ! electron 1
+ ! You browse all OCCUPIED BETA electrons in the \mathcal{A} space
+ do n = 1, n_inact_orb ! electron 2
+ ! two_bod_dens(r_1,r_2) = n_alpha(r_1) * n_beta(r_2)
+ two_bod_dens += mos_array_inact_r1(m) * mos_array_inact_r1(m) * mos_array_inact_r2(n) * mos_array_inact_r2(n)
+ enddo
+ enddo
+end
+
+
+subroutine give_n2_ia_val_ab(r1,r2,two_bod_dens,istate)
+ BEGIN_DOC
+! contribution from inactive and active orbitals to n2_{\Psi^B}(r_1,r_2) for the "istate" state of a CAS wave function
+ END_DOC
+ implicit none
+ integer, intent(in) :: istate
+ double precision, intent(in) :: r1(3),r2(3)
+ double precision, intent(out):: two_bod_dens
+ integer :: i,orb_i,a,orb_a,n,m,b
+ double precision :: rho
+ double precision, allocatable :: mos_array_r1(:) , mos_array_r2(:)
+ double precision, allocatable :: mos_array_inact_r1(:),mos_array_inact_r2(:)
+ double precision, allocatable :: mos_array_act_r1(:),mos_array_act_r2(:)
+
+ two_bod_dens = 0.d0
+ ! You get all orbitals in r_1 and r_2
+ allocate(mos_array_r1(mo_num) , mos_array_r2(mo_num) )
+ call give_all_mos_at_r(r1,mos_array_r1)
+ call give_all_mos_at_r(r2,mos_array_r2)
+
+ ! You extract the inactive orbitals
+ allocate( mos_array_inact_r1(n_inact_orb) , mos_array_inact_r2(n_inact_orb) )
+ do i = 1, n_inact_orb
+ mos_array_inact_r1(i) = mos_array_r1(list_inact(i))
+ enddo
+ do i= 1, n_inact_orb
+ mos_array_inact_r2(i) = mos_array_r2(list_inact(i))
+ enddo
+
+ ! You extract the active orbitals
+ allocate( mos_array_act_r1(n_act_orb) , mos_array_act_r2(n_act_orb) )
+ do i= 1, n_act_orb
+ mos_array_act_r1(i) = mos_array_r1(list_act(i))
+ enddo
+ do i= 1, n_act_orb
+ mos_array_act_r2(i) = mos_array_r2(list_act(i))
+ enddo
+
+ ! Contracted density : intermediate quantity
+ two_bod_dens = 0.d0
+ do a = 1, n_act_orb
+ do i = 1, n_inact_orb
+ do b = 1, n_act_orb
+ rho = one_e_act_dm_beta_mo_for_dft(b,a,istate) + one_e_act_dm_alpha_mo_for_dft(b,a,istate)
+ two_bod_dens += mos_array_inact_r1(i) * mos_array_inact_r1(i) * mos_array_act_r2(a) * mos_array_act_r2(b) * rho
+ enddo
+ enddo
+ enddo
+end
+
+
+subroutine give_n2_aa_val_ab(r1,r2,two_bod_dens,istate)
+ BEGIN_DOC
+! contribution from purely active orbitals to n2_{\Psi^B}(r_1,r_2) for the "istate" state of a CAS wave function
+ END_DOC
+ implicit none
+ integer, intent(in) :: istate
+ double precision, intent(in) :: r1(3),r2(3)
+ double precision, intent(out):: two_bod_dens
+ integer :: i,orb_i,a,orb_a,n,m,b,c,d
+ double precision :: rho
+ double precision, allocatable :: mos_array_r1(:) , mos_array_r2(:)
+ double precision, allocatable :: mos_array_act_r1(:),mos_array_act_r2(:)
+
+ two_bod_dens = 0.d0
+ ! You get all orbitals in r_1 and r_2
+ allocate(mos_array_r1(mo_num) , mos_array_r2(mo_num) )
+ call give_all_mos_at_r(r1,mos_array_r1)
+ call give_all_mos_at_r(r2,mos_array_r2)
+
+ ! You extract the active orbitals
+ allocate( mos_array_act_r1(n_act_orb) , mos_array_act_r2(n_act_orb) )
+ do i= 1, n_act_orb
+ mos_array_act_r1(i) = mos_array_r1(list_act(i))
+ enddo
+ do i= 1, n_act_orb
+ mos_array_act_r2(i) = mos_array_r2(list_act(i))
+ enddo
+
+ ! Contracted density : intermediate quantity
+ two_bod_dens = 0.d0
+ do a = 1, n_act_orb ! 1
+ do b = 1, n_act_orb ! 2
+ do c = 1, n_act_orb ! 1
+ do d = 1, n_act_orb ! 2
+ rho = mos_array_act_r1(c) * mos_array_act_r2(d) * act_2_rdm_ab_mo(d,c,b,a,istate)
+ two_bod_dens += rho * mos_array_act_r1(a) * mos_array_act_r2(b)
+ enddo
+ enddo
+ enddo
+ enddo
+
+end
+
+subroutine give_n2_cas(r1,r2,istate,n2_psi)
+ implicit none
+ BEGIN_DOC
+! returns mu(r), f_psi, n2_psi for a general cas wave function
+ END_DOC
+ integer, intent(in) :: istate
+ double precision, intent(in) :: r1(3),r2(3)
+ double precision, intent(out) :: n2_psi
+ double precision :: two_bod_dens_ii
+ double precision :: two_bod_dens_ia
+ double precision :: two_bod_dens_aa
+ ! inactive-inactive part of n2_psi(r1,r2)
+ call give_n2_ii_val_ab(r1,r2,two_bod_dens_ii)
+ ! inactive-active part of n2_psi(r1,r2)
+ call give_n2_ia_val_ab(r1,r2,two_bod_dens_ia,istate)
+ ! active-active part of n2_psi(r1,r2)
+ call give_n2_aa_val_ab(r1,r2,two_bod_dens_aa,istate)
+
+ n2_psi = two_bod_dens_ii + two_bod_dens_ia + two_bod_dens_aa
+
+end
diff --git a/src/casscf/casscf.irp.f b/src/casscf/casscf.irp.f
index d83aa271..950cfd55 100644
--- a/src/casscf/casscf.irp.f
+++ b/src/casscf/casscf.irp.f
@@ -5,6 +5,7 @@ program casscf
END_DOC
call reorder_orbitals_for_casscf
no_vvvv_integrals = .True.
+ touch no_vvvv_integrals
pt2_max = 0.02
SOFT_TOUCH no_vvvv_integrals pt2_max
call run_stochastic_cipsi
diff --git a/src/casscf/densities.irp.f b/src/casscf/densities.irp.f
index 3d1ff0f9..d181d732 100644
--- a/src/casscf/densities.irp.f
+++ b/src/casscf/densities.irp.f
@@ -49,15 +49,11 @@ BEGIN_PROVIDER [real*8, P0tuvx, (n_act_orb,n_act_orb,n_act_orb,n_act_orb) ]
P0tuvx= 0.d0
do istate=1,N_states
do x = 1, n_act_orb
- xx = list_act(x)
do v = 1, n_act_orb
- vv = list_act(v)
do u = 1, n_act_orb
- uu = list_act(u)
do t = 1, n_act_orb
- tt = list_act(t)
- P0tuvx(t,u,v,x) = state_av_act_two_rdm_spin_trace_mo(t,v,u,x)
-! P0tuvx(t,u,v,x) = act_two_rdm_spin_trace_mo(t,v,u,x)
+ ! 1 1 2 2 1 2 1 2
+ P0tuvx(t,u,v,x) = state_av_act_2_rdm_spin_trace_mo(t,v,u,x)
enddo
enddo
enddo
diff --git a/src/casscf/get_energy.irp.f b/src/casscf/get_energy.irp.f
index 362da85d..cfb26b59 100644
--- a/src/casscf/get_energy.irp.f
+++ b/src/casscf/get_energy.irp.f
@@ -24,40 +24,6 @@ subroutine print_grad
enddo
end
-subroutine routine_bis
- implicit none
- integer :: i,j
- double precision :: accu_d,accu_od
-!accu_d = 0.d0
-!accu_od = 0.d0
-!print*,''
-!print*,''
-!print*,''
-!do i = 1, mo_num
-! write(*,'(100(F8.5,X))')super_ci_dm(i,:)
-! accu_d += super_ci_dm(i,i)
-! do j = i+1, mo_num
-! accu_od += dabs(super_ci_dm(i,j) - super_ci_dm(j,i))
-! enddo
-!enddo
-!print*,''
-!print*,''
-!print*,'accu_d = ',accu_d
-!print*,'n_elec = ',elec_num
-!print*,'accu_od= ',accu_od
-!print*,''
-!accu_d = 0.d0
-!do i = 1, N_det
-! accu_d += psi_coef(i,1)**2
-!enddo
-!print*,'accu_d = ',accu_d
-!provide superci_natorb
-
- provide switch_mo_coef
- mo_coef = switch_mo_coef
- call save_mos
-end
-
subroutine routine
integer :: i,j,k,l
integer :: ii,jj,kk,ll
@@ -75,30 +41,11 @@ subroutine routine
do ii = 1, n_act_orb
i = list_act(ii)
integral = get_two_e_integral(i,j,k,l,mo_integrals_map)
- accu(1) += state_av_act_two_rdm_spin_trace_mo(ii,jj,kk,ll) * integral
+ accu(1) += state_av_act_2_rdm_spin_trace_mo(ii,jj,kk,ll) * integral
enddo
enddo
enddo
enddo
print*,'accu = ',accu(1)
- accu = 0.d0
- do ll = 1, n_act_orb
- l = list_act(ll)
- do kk = 1, n_act_orb
- k = list_act(kk)
- do jj = 1, n_act_orb
- j = list_act(jj)
- do ii = 1, n_act_orb
- i = list_act(ii)
- integral = get_two_e_integral(i,j,k,l,mo_integrals_map)
- accu(1) += state_av_act_two_rdm_openmp_spin_trace_mo(ii,jj,kk,ll) * integral
- enddo
- enddo
- enddo
- enddo
- print*,'accu = ',accu(1)
- print*,'psi_energy_two_e = ',psi_energy_two_e
-
- print *, psi_energy_with_nucl_rep
end
diff --git a/src/casscf/superci_dm.irp.f b/src/casscf/superci_dm.irp.f
index 0aef222b..ee831c35 100644
--- a/src/casscf/superci_dm.irp.f
+++ b/src/casscf/superci_dm.irp.f
@@ -135,7 +135,7 @@ END_PROVIDER
BEGIN_PROVIDER [double precision, mat_tmp_dm_super_ci, (n_act_orb,n_act_orb)]
implicit none
BEGIN_DOC
- ! computation of the term in [Â ]Â in the equation B3.d of Roos et. al. Chemical Physics 48 (1980) 157-173
+ ! computation of the term in [ ] in the equation B3.d of Roos et. al. Chemical Physics 48 (1980) 157-173
!
! !!!!! WARNING !!!!!! there is a TYPO: a MINUS SIGN SHOULD APPEAR in that term
END_DOC
diff --git a/src/cipsi/cipsi.irp.f b/src/cipsi/cipsi.irp.f
index 731a73ef..229e3844 100644
--- a/src/cipsi/cipsi.irp.f
+++ b/src/cipsi/cipsi.irp.f
@@ -6,21 +6,28 @@ subroutine run_cipsi
END_DOC
integer :: i,j,k
double precision, allocatable :: pt2(:), variance(:), norm(:), rpt2(:), zeros(:)
- integer :: n_det_before, to_select
+ integer :: to_select
+ logical, external :: qp_stop
+ double precision :: threshold_generators_save
double precision :: rss
double precision, external :: memory_of_double
+ PROVIDE H_apply_buffer_allocated
+
+ N_iter = 1
+ threshold_generators = 1.d0
+ SOFT_TOUCH threshold_generators
+
rss = memory_of_double(N_states)*4.d0
call check_mem(rss,irp_here)
- N_iter = 1
allocate (pt2(N_states), zeros(N_states), rpt2(N_states), norm(N_states), variance(N_states))
double precision :: hf_energy_ref
logical :: has
double precision :: relative_error
- PROVIDE h_apply_buffer_allocated
+ !PROVIDE h_apply_buffer_allocated
relative_error=PT2_relative_error
@@ -69,29 +76,27 @@ subroutine run_cipsi
call save_wavefunction
endif
- n_det_before = 0
-
double precision :: correlation_energy_ratio
- double precision :: threshold_generators_save
- threshold_generators_save = threshold_generators
double precision :: error(N_states)
- logical, external :: qp_stop
correlation_energy_ratio = 0.d0
do while ( &
(N_det < N_det_max) .and. &
(maxval(abs(rpt2(1:N_states))) > pt2_max) .and. &
- (maxval(variance(1:N_states)) > variance_max) .and. &
- (correlation_energy_ratio <= correlation_energy_ratio_max) &
+ (maxval(abs(variance(1:N_states))) > variance_max) .and. &
+ (correlation_energy_ratio <= correlation_energy_ratio_max) &
)
write(*,'(A)') '--------------------------------------------------------------------------------'
+ to_select = int(sqrt(dble(N_states))*dble(N_det)*selection_factor)
+ to_select = max(N_states_diag, to_select)
if (do_pt2) then
pt2 = 0.d0
variance = 0.d0
norm = 0.d0
+ threshold_generators_save = threshold_generators
threshold_generators = 1.d0
SOFT_TOUCH threshold_generators
! if (is_complex) then
@@ -103,6 +108,8 @@ subroutine run_cipsi
! endif
threshold_generators = threshold_generators_save
SOFT_TOUCH threshold_generators
+ else
+ call ZMQ_selection(to_select, pt2, variance, norm)
endif
do k=1,N_states
@@ -114,7 +121,7 @@ subroutine run_cipsi
correlation_energy_ratio = min(1.d0,correlation_energy_ratio)
call write_double(6,correlation_energy_ratio, 'Correlation ratio')
- call print_summary(psi_energy_with_nucl_rep(1:N_states),pt2,error,variance,norm,N_det,N_occ_pattern,N_states,psi_s2)
+ call print_summary(psi_energy_with_nucl_rep,pt2,error,variance,norm,N_det,N_occ_pattern,N_states,psi_s2)
call save_energy(psi_energy_with_nucl_rep, rpt2)
@@ -122,12 +129,16 @@ subroutine run_cipsi
call print_extrapolated_energy()
N_iter += 1
- if (qp_stop()) exit
+ if (qp_stop()) exit
- n_det_before = N_det
- to_select = int(sqrt(dble(N_states))*dble(N_det)*selection_factor)
- to_select = max(N_states_diag, to_select)
- call zmq_selection(to_select, pt2, variance, norm)
+ ! Add selected determinants
+ call copy_H_apply_buffer_to_wf()
+! call save_wavefunction
+
+ !n_det_before = N_det
+ !to_select = int(sqrt(dble(N_states))*dble(N_det)*selection_factor)
+ !to_select = max(N_states_diag, to_select)
+ !call zmq_selection(to_select, pt2, variance, norm)
if (is_complex) then
! call zmq_selection_complex(to_select, pt2, variance, norm)
PROVIDE psi_coef_complex
@@ -146,10 +157,6 @@ subroutine run_cipsi
call save_wavefunction
call save_energy(psi_energy_with_nucl_rep, zeros)
if (qp_stop()) exit
-print *, (N_det < N_det_max)
-print *, (maxval(abs(rpt2(1:N_states))) > pt2_max)
-print *, (maxval(variance(1:N_states)) > variance_max)
-print *, (correlation_energy_ratio <= correlation_energy_ratio_max)
enddo
if (.not.qp_stop()) then
@@ -188,8 +195,8 @@ print *, (correlation_energy_ratio <= correlation_energy_ratio_max)
rpt2(k) = pt2(k)/(1.d0 + norm(k))
enddo
- call print_summary(psi_energy_with_nucl_rep(1:N_states),pt2,error,variance,norm,N_det,N_occ_pattern,N_states,psi_s2)
call save_energy(psi_energy_with_nucl_rep, rpt2)
+ call print_summary(psi_energy_with_nucl_rep(1:N_states),pt2,error,variance,norm,N_det,N_occ_pattern,N_states,psi_s2)
call save_iterations(psi_energy_with_nucl_rep(1:N_states),rpt2,N_det)
call print_extrapolated_energy()
endif
diff --git a/src/cipsi/energy.irp.f b/src/cipsi/energy.irp.f
index 4a9dc2e8..38a6a92e 100644
--- a/src/cipsi/energy.irp.f
+++ b/src/cipsi/energy.irp.f
@@ -26,8 +26,6 @@ BEGIN_PROVIDER [ double precision, pt2_E0_denominator, (N_states) ]
enddo
else if (h0_type == "Barycentric") then
pt2_E0_denominator(1:N_states) = barycentric_electronic_energy(1:N_states)
- else if (h0_type == "Variance") then
- pt2_E0_denominator(1:N_states) = psi_energy(1:N_states) !1.d0-nuclear_repulsion
else if (h0_type == "SOP") then
pt2_E0_denominator(1:N_states) = psi_energy(1:N_states)
else
diff --git a/src/cipsi/run_selection_slave.irp.f b/src/cipsi/run_selection_slave.irp.f
index 9b87b6ba..0ebdd4fd 100644
--- a/src/cipsi/run_selection_slave.irp.f
+++ b/src/cipsi/run_selection_slave.irp.f
@@ -64,11 +64,15 @@ subroutine run_selection_slave(thread,iproc,energy)
read(task,*) subset, i_generator, N
if(buf%N == 0) then
! Only first time
- bsize = min(N, (elec_alpha_num * (mo_num-elec_alpha_num))**2)
- call create_selection_buffer(bsize, bsize*2, buf)
+ call create_selection_buffer(N, N*2, buf)
buffer_ready = .True.
else
- ASSERT (N == buf%N)
+ if (N /= buf%N) then
+ print *, 'N=', N
+ print *, 'buf%N=', buf%N
+ print *, 'bug in ', irp_here
+ stop '-1'
+ end if
end if
call select_connected(i_generator,energy,pt2,variance,norm,buf,subset,pt2_F(i_generator))
endif
diff --git a/src/cipsi/selection.irp.f b/src/cipsi/selection.irp.f
index 90f12f8c..a3703a62 100644
--- a/src/cipsi/selection.irp.f
+++ b/src/cipsi/selection.irp.f
@@ -13,7 +13,7 @@ END_PROVIDER
BEGIN_PROVIDER [ double precision, variance_match_weight, (N_states) ]
implicit none
BEGIN_DOC
- ! Weights adjusted along the selection to make the variances
+ ! Weights adjusted along the selection to make the variances
! of each state coincide.
END_DOC
variance_match_weight(:) = 1.d0
@@ -22,7 +22,7 @@ END_PROVIDER
subroutine update_pt2_and_variance_weights(pt2, variance, norm, N_st)
implicit none
BEGIN_DOC
-! Updates the rPT2- and Variance- matching weights.
+! Updates the PT2- and Variance- matching weights.
END_DOC
integer, intent(in) :: N_st
double precision, intent(in) :: pt2(N_st)
@@ -32,7 +32,7 @@ subroutine update_pt2_and_variance_weights(pt2, variance, norm, N_st)
double precision :: avg, rpt2(N_st), element, dt, x
integer :: k
integer, save :: i_iter=0
- integer, parameter :: i_itermax = 3
+ integer, parameter :: i_itermax = 1
double precision, allocatable, save :: memo_variance(:,:), memo_pt2(:,:)
if (i_iter == 0) then
@@ -46,32 +46,39 @@ subroutine update_pt2_and_variance_weights(pt2, variance, norm, N_st)
i_iter = 1
endif
- dt = 4.d0
+ dt = 2.0d0
do k=1,N_st
- rpt2(k) = pt2(k)/(1.d0 + norm(k))
+ ! rPT2
+ rpt2(k) = pt2(k)/(1.d0 + norm(k))
enddo
- avg = sum(rpt2(1:N_st)) / dble(N_st) - 1.d-32 ! Avoid future division by zero
+ avg = sum(pt2(1:N_st)) / dble(N_st) - 1.d-32 ! Avoid future division by zero
do k=1,N_st
- element = exp(dt*(rpt2(k)/avg -1.d0))
- element = min(1.5d0 , element)
+ element = exp(dt*(pt2(k)/avg -1.d0))
+ element = min(2.0d0 , element)
element = max(0.5d0 , element)
memo_pt2(k,i_iter) = element
- pt2_match_weight(k) = product(memo_pt2(k,:))
+ pt2_match_weight(k) *= product(memo_pt2(k,:))
enddo
avg = sum(variance(1:N_st)) / dble(N_st) + 1.d-32 ! Avoid future division by zero
do k=1,N_st
element = exp(dt*(variance(k)/avg -1.d0))
- element = min(1.5d0 , element)
+ element = min(2.0d0 , element)
element = max(0.5d0 , element)
memo_variance(k,i_iter) = element
- variance_match_weight(k) = product(memo_variance(k,:))
+ variance_match_weight(k) *= product(memo_variance(k,:))
enddo
+ if (N_det < 100) then
+ ! For tiny wave functions, weights are 1.d0
+ pt2_match_weight(:) = 1.d0
+ variance_match_weight(:) = 1.d0
+ endif
+
threshold_davidson_pt2 = min(1.d-6, &
- max(threshold_davidson, 1.e-1 * PT2_relative_error * minval(abs(rpt2(1:N_states)))) )
+ max(threshold_davidson, 1.e-1 * PT2_relative_error * minval(abs(pt2(1:N_states)))) )
SOFT_TOUCH pt2_match_weight variance_match_weight threshold_davidson_pt2
end
@@ -90,7 +97,7 @@ BEGIN_PROVIDER [ double precision, selection_weight, (N_states) ]
case (1)
print *, 'Using 1/c_max^2 weight in selection'
- selection_weight(1:N_states) = c0_weight(1:N_states)
+ selection_weight(1:N_states) = c0_weight(1:N_states)
case (2)
print *, 'Using pt2-matching weight in selection'
@@ -114,7 +121,7 @@ BEGIN_PROVIDER [ double precision, selection_weight, (N_states) ]
print *, '# var weight ', real(variance_match_weight(:),4)
case (6)
- print *, 'Using CI coefficient-based selection'
+ print *, 'Using CI coefficient-based selection'
selection_weight(1:N_states) = c0_weight(1:N_states)
case (7)
@@ -301,7 +308,7 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
monoAdo = .true.
monoBdo = .true.
-
+
!todo: this is already done in select_connected? why repeat?
do k=1,N_int
hole (k,1) = iand(psi_det_generators(k,1,i_generator), hole_mask(k,1))
@@ -309,15 +316,15 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
particle(k,1) = iand(not(psi_det_generators(k,1,i_generator)), particle_mask(k,1))
particle(k,2) = iand(not(psi_det_generators(k,2,i_generator)), particle_mask(k,2))
enddo
-
-
+
+
integer :: N_holes(2), N_particles(2)
integer :: hole_list(N_int*bit_kind_size,2)
integer :: particle_list(N_int*bit_kind_size,2)
-
+
call bitstring_to_list_ab(hole , hole_list , N_holes , N_int)
call bitstring_to_list_ab(particle, particle_list, N_particles, N_int)
-
+
integer :: l_a, nmax, idx
integer, allocatable :: indices(:), exc_degree(:), iorder(:)
allocate (indices(N_det), &
@@ -357,7 +364,7 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
i = psi_bilinear_matrix_rows(l_a)
if (nt + exc_degree(i) <= 4) then ! don't keep anything more than 4-fold total exc
idx = psi_det_sorted_order(psi_bilinear_matrix_order(l_a))
- if (psi_average_norm_contrib_sorted(idx) > 0.d0) then
+ if (psi_average_norm_contrib_sorted(idx) > 1.d-20) then
indices(k) = idx
k=k+1
endif
@@ -386,7 +393,7 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
call get_excitation_degree_spin(psi_det_beta_unique(1,i), &
psi_det_generators(1,2,i_generator), exc_degree(i), N_int)
enddo
-
+
do j=1,N_det_alpha_unique
call get_excitation_degree_spin(psi_det_alpha_unique(1,j), &
psi_det_generators(1,1,i_generator), nt, N_int)
@@ -398,14 +405,14 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
idx = psi_det_sorted_order( &
psi_bilinear_matrix_order( &
psi_bilinear_matrix_transp_order(l_a)))
- if (psi_average_norm_contrib_sorted(idx) > 0.d0) then
+ if (psi_average_norm_contrib_sorted(idx) > 1.d-20) then
indices(k) = idx
k=k+1
endif
endif
enddo
enddo
-
+
deallocate(exc_degree)
nmax=k-1
@@ -422,12 +429,12 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
interesting(0:32), fullinteresting(0:32))
preinteresting(:) = 0
prefullinteresting(:) = 0
-
+
do i=1,N_int
negMask(i,1) = not(psi_det_generators(i,1,i_generator))
negMask(i,2) = not(psi_det_generators(i,2,i_generator))
end do
-
+
do k=1,nmax
i = indices(k)
! mobMask in psi_det(i) but not in i_generator
@@ -446,7 +453,7 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
if(nt <= 4) then
if(i <= N_det_selectors) then
- sze = preinteresting(0)
+ sze = preinteresting(0)
if (sze+1 == size(preinteresting)) then
allocate (tmp_array(0:sze))
tmp_array(0:sze) = preinteresting(0:sze)
@@ -458,7 +465,7 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
preinteresting(0) = sze+1
preinteresting(sze+1) = i
else if(nt <= 2) then
- sze = prefullinteresting(0)
+ sze = prefullinteresting(0)
if (sze+1 == size(prefullinteresting)) then
allocate (tmp_array(0:sze))
tmp_array(0:sze) = prefullinteresting(0:sze)
@@ -485,13 +492,13 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
allocate (mat(N_states, mo_num, mo_num))
endif
maskInd = -1
-
+
integer :: nb_count, maskInd_save
logical :: monoBdo_save
logical :: found
do s1=1,2
do i1=N_holes(s1),1,-1 ! Generate low excitations first
-
+
found = .False.
monoBdo_save = monoBdo
maskInd_save = maskInd
@@ -506,25 +513,27 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
enddo
if(s1 /= s2) monoBdo = .false.
enddo
-
+
if (.not.found) cycle
monoBdo = monoBdo_save
maskInd = maskInd_save
-
+
h1 = hole_list(i1,s1)
!todo: kpts
- kh1 = (h1-1)/mo_num_per_kpt + 1
+ if (is_complex) then
+ kh1 = (h1-1)/mo_num_per_kpt + 1
+ endif
! pmask is i_generator det with bit at h1 set to zero
call apply_hole(psi_det_generators(1,1,i_generator), s1,h1, pmask, ok, N_int)
-
+
negMask = not(pmask)
-!
+
! see set definitions above
interesting(0) = 0
fullinteresting(0) = 0
-
+
do ii=1,preinteresting(0)
- i = preinteresting(ii)
+ i = preinteresting(ii)
select case (N_int)
case (1)
mobMask(1,1) = iand(negMask(1,1), psi_det_sorted(1,1,i))
@@ -581,7 +590,7 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
! nt = ( orbs occupied in preinteresting(ii) and not occupied in i_gen(after removing elec from h1) )
if(nt <= 4) then
- sze = interesting(0)
+ sze = interesting(0)
if (sze+1 == size(interesting)) then
allocate (tmp_array(0:sze))
tmp_array(0:sze) = interesting(0:sze)
@@ -593,7 +602,7 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
interesting(0) = sze+1
interesting(sze+1) = i
if(nt <= 2) then
- sze = fullinteresting(0)
+ sze = fullinteresting(0)
if (sze+1 == size(fullinteresting)) then
allocate (tmp_array(0:sze))
tmp_array(0:sze) = fullinteresting(0:sze)
@@ -606,9 +615,9 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
fullinteresting(sze+1) = i
end if
end if
-
+
end do
-
+
do ii=1,prefullinteresting(0)
i = prefullinteresting(ii)
nt = 0
@@ -624,7 +633,7 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
end do
if(nt <= 2) then
- sze = fullinteresting(0)
+ sze = fullinteresting(0)
if (sze+1 == size(fullinteresting)) then
allocate (tmp_array(0:sze))
tmp_array(0:sze) = fullinteresting(0:sze)
@@ -657,7 +666,7 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
do i=1,fullinteresting(0)
fullminilist(1:N_int,1:2,i) = psi_det_sorted(1:N_int,1:2,fullinteresting(i))
enddo
-
+
do i=1,interesting(0)
minilist(1:N_int,1:2,i) = psi_det_sorted(1:N_int,1:2,interesting(i))
enddo
@@ -724,10 +733,10 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
monoAdo = .false.
end if
end if
-
+
maskInd = maskInd + 1
if(mod(maskInd, csubset) == (subset-1)) then
-
+
call spot_isinwf(mask, fullminilist, i_generator, fullinteresting(0), banned, fullMatch, fullinteresting)
if(fullMatch) cycle
! !$OMP CRITICAL
@@ -745,10 +754,10 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
endif
else
call splash_pq(mask, sp, minilist, i_generator, interesting(0), bannedOrb, banned, mat, interesting)
-
+
if(.not.pert_2rdm)then
call fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2, variance, norm, mat, buf)
- else
+ else
call fill_buffer_double_rdm(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2, variance, norm, mat, buf,fullminilist, coef_fullminilist_rev, fullinteresting(0))
endif
endif!complex
@@ -803,7 +812,7 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
double precision, allocatable :: values(:)
integer, allocatable :: keys(:,:)
integer :: nkeys
-
+
if(sp == 3) then
s1 = 1
@@ -833,7 +842,7 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
! to a determinant of the future. In that case, the determinant will be
! detected as already generated when generating in the future with a
! double excitation.
-!
+!
! if (.not.do_singles) then
! if ((h1 == p1) .or. (h2 == p2)) then
! cycle
@@ -904,6 +913,8 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
norm(istate) = norm(istate) + coef * coef
!!!DEBUG
+! pt2(istate) = pt2(istate) - e_pert + alpha_h_psi**2/delta_E
+!
! integer :: k
! double precision :: alpha_h_psi_2,hij
! alpha_h_psi_2 = 0.d0
@@ -913,7 +924,7 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
! enddo
! if(dabs(alpha_h_psi_2 - alpha_h_psi).gt.1.d-12)then
! call debug_det(psi_det_generators(1,1,i_generator),N_int)
-! call debug_det(det,N_int)
+! call debug_det(det,N_int)
! print*,'alpha_h_psi,alpha_h_psi_2 = ',alpha_h_psi,alpha_h_psi_2
! stop
! endif
@@ -937,7 +948,7 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
if(pseudo_sym)then
- if(dabs(mat(1, p1, p2)).lt.thresh_sym)then
+ if(dabs(mat(1, p1, p2)).lt.thresh_sym)then
w = 0.d0
endif
endif
@@ -978,7 +989,7 @@ subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, intere
negMask(i,2) = not(mask(i,2))
end do
- do i=1, N_sel
+ do i=1, N_sel
if (interesting(i) < 0) then
stop 'prefetch interesting(i) and det(i)'
endif
@@ -1331,7 +1342,7 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
endif
end if
! enddo
-!
+!
putj = p2
! do puti=1,mo_num !HOT
if(.not. banned(putj,puti,bant)) then
@@ -1697,15 +1708,15 @@ subroutine get_d0_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p,
double precision, intent(in) :: coefs(N_states)
double precision, intent(inout) :: mat(N_states, mo_num, mo_num)
integer, intent(in) :: h(0:2,2), p(0:4,2), sp
-
+
integer :: i, j, s, h1, h2, p1, p2, puti, putj
double precision :: hij, phase
double precision, external :: get_phase_bi, mo_two_e_integral
logical :: ok
-
+
integer :: bant
bant = 1
-
+
if(sp == 3) then ! AB
h1 = p(1,1)
@@ -1743,7 +1754,7 @@ subroutine get_d0_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p,
end do
end do
end if
-end
+end
subroutine get_d1_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
use bitmasks
@@ -1763,27 +1774,27 @@ subroutine get_d1_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p,
logical, allocatable :: lbanned(:,:)
integer :: puti, putj, ma, mi, s1, s2, i, i1, i2, j
integer :: hfix, pfix, h1, h2, p1, p2, ib
-
+
integer, parameter :: turn2(2) = (/2,1/)
integer, parameter :: turn3(2,3) = reshape((/2,3, 1,3, 1,2/), (/2,3/))
-
+
integer :: bant
-
-
+
+
allocate (lbanned(mo_num, 2))
lbanned = bannedOrb
-
+
do i=1, p(0,1)
lbanned(p(i,1), 1) = .true.
end do
do i=1, p(0,2)
lbanned(p(i,2), 2) = .true.
end do
-
+
ma = 1
if(p(0,2) >= 2) ma = 2
mi = turn2(ma)
-
+
bant = 1
if(sp == 3) then
@@ -1806,7 +1817,7 @@ subroutine get_d1_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p,
tmp_row(1:N_states,putj) += hij * coefs(1:N_states)
end do
- if(ma == 1) then
+ if(ma == 1) then
mat(1:N_states,1:mo_num,puti) += tmp_row(1:N_states,1:mo_num)
else
mat(1:N_states,puti,1:mo_num) += tmp_row(1:N_states,1:mo_num)
@@ -1825,14 +1836,14 @@ subroutine get_d1_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p,
hij = mo_two_e_integral(p2,pfix,hfix,puti) * get_phase_bi(phasemask, ma, mi, hfix, p2, puti, pfix, N_int)
tmp_row(:,puti) += hij * coefs(:)
end if
-
+
putj = p2
if(.not. banned(putj,puti,bant)) then
hij = mo_two_e_integral(p1,pfix,hfix,puti) * get_phase_bi(phasemask, ma, mi, hfix, p1, puti, pfix, N_int)
tmp_row2(:,puti) += hij * coefs(:)
end if
end do
-
+
if(mi == 1) then
mat(:,:,p1) += tmp_row(:,:)
mat(:,:,p2) += tmp_row2(:,:)
@@ -1876,7 +1887,7 @@ subroutine get_d1_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p,
hij = mo_two_e_integral(pfix, p1, hfix, puti) * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p1, N_int)
tmp_row(:,puti) += hij * coefs(:)
end if
-
+
putj = p1
if(.not. banned(puti,putj,1)) then
hij = mo_two_e_integral(pfix, p2, hfix, puti) * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p2, N_int)
@@ -1912,7 +1923,7 @@ subroutine get_d1_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p,
mat(:, p1, p2) += coefs(:) * hij
end do
end do
-end
+end
subroutine get_d2_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
use bitmasks
@@ -1924,30 +1935,30 @@ subroutine get_d2_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p,
double precision, intent(in) :: coefs(N_states)
double precision, intent(inout) :: mat(N_states, mo_num, mo_num)
integer, intent(in) :: h(0:2,2), p(0:4,2), sp
-
+
double precision, external :: get_phase_bi, mo_two_e_integral
-
+
integer :: i, j, tip, ma, mi, puti, putj
integer :: h1, h2, p1, p2, i1, i2
double precision :: hij, phase
-
+
integer, parameter:: turn2d(2,3,4) = reshape((/0,0, 0,0, 0,0, 3,4, 0,0, 0,0, 2,4, 1,4, 0,0, 2,3, 1,3, 1,2 /), (/2,3,4/))
integer, parameter :: turn2(2) = (/2, 1/)
integer, parameter :: turn3(2,3) = reshape((/2,3, 1,3, 1,2/), (/2,3/))
-
+
integer :: bant
bant = 1
tip = p(0,1) * p(0,2)
-
+
ma = sp
if(p(0,1) > p(0,2)) ma = 1
if(p(0,1) < p(0,2)) ma = 2
mi = mod(ma, 2) + 1
-
+
if(sp == 3) then
if(ma == 2) bant = 2
-
+
if(tip == 3) then
puti = p(1, mi)
do i = 1, 3
@@ -1959,7 +1970,7 @@ subroutine get_d2_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p,
p2 = p(i2, ma)
h1 = h(1, ma)
h2 = h(2, ma)
-
+
hij = (mo_two_e_integral(p1, p2, h1, h2) - mo_two_e_integral(p2,p1, h1, h2)) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2, N_int)
if(ma == 1) then
mat(:, putj, puti) += coefs(:) * hij
@@ -1975,10 +1986,10 @@ subroutine get_d2_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p,
p2 = p(turn2(j), 2)
do i = 1,2
puti = p(i, 1)
-
+
if(banned(puti,putj,bant)) cycle
p1 = p(turn2(i), 1)
-
+
hij = mo_two_e_integral(p1, p2, h1, h2) * get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2,N_int)
mat(:, puti, putj) += coefs(:) * hij
end do
@@ -1994,7 +2005,7 @@ subroutine get_d2_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p,
do j=i+1,4
putj = p(j, ma)
if(banned(puti,putj,1)) cycle
-
+
i1 = turn2d(1, i, j)
i2 = turn2d(2, i, j)
p1 = p(i1, ma)
@@ -2012,7 +2023,7 @@ subroutine get_d2_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p,
putj = p(turn3(2,i), ma)
if(banned(puti,putj,1)) cycle
p2 = p(i, ma)
-
+
hij = mo_two_e_integral(p1, p2, h1, h2) * get_phase_bi(phasemask, mi, ma, h1, p1, h2, p2,N_int)
mat(:, min(puti, putj), max(puti, putj)) += coefs(:) * hij
end do
@@ -2029,7 +2040,7 @@ subroutine get_d2_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p,
end if
end if
end if
-end
+end
!==============================================================================!
diff --git a/src/cipsi/selection_buffer.irp.f b/src/cipsi/selection_buffer.irp.f
index cfa3b902..17b6e9a9 100644
--- a/src/cipsi/selection_buffer.irp.f
+++ b/src/cipsi/selection_buffer.irp.f
@@ -198,7 +198,6 @@ subroutine make_selection_buffer_s2(b)
deallocate(b%det)
- print*,'n_d = ',n_d
call i8sort(bit_tmp,iorder,n_d)
do i=1,n_d
diff --git a/src/cipsi/stochastic_cipsi.irp.f b/src/cipsi/stochastic_cipsi.irp.f
index 01b65d2e..ef108fe1 100644
--- a/src/cipsi/stochastic_cipsi.irp.f
+++ b/src/cipsi/stochastic_cipsi.irp.f
@@ -118,7 +118,7 @@ subroutine run_stochastic_cipsi
call print_extrapolated_energy()
N_iter += 1
- if (qp_stop()) exit
+ if (qp_stop()) exit
! Add selected determinants
call copy_h_apply_buffer_to_wf()
diff --git a/src/cipsi/zmq_selection.irp.f b/src/cipsi/zmq_selection.irp.f
index 7f2fe313..442018ee 100644
--- a/src/cipsi/zmq_selection.irp.f
+++ b/src/cipsi/zmq_selection.irp.f
@@ -16,6 +16,7 @@ subroutine ZMQ_selection(N_in, pt2, variance, norm)
! PROVIDE psi_det psi_coef N_det qp_max_mem N_states pt2_F s2_eig N_det_generators
N = max(N_in,1)
+ N = min(N, (elec_alpha_num * (mo_num-elec_alpha_num))**2)
if (.True.) then
!todo: some providers have become unlinked for real/complex (det/coef); do these need to be provided?
PROVIDE pt2_e0_denominator nproc
@@ -79,6 +80,7 @@ subroutine ZMQ_selection(N_in, pt2, variance, norm)
stop 'Unable to add task to task server'
endif
endif
+ N = max(N_in,1)
ASSERT (associated(b%det))
@@ -137,8 +139,6 @@ subroutine ZMQ_selection(N_in, pt2, variance, norm)
call make_selection_buffer_s2(b)
endif
call fill_H_apply_buffer_no_selection(b%cur,b%det,N_int,0)
- call copy_H_apply_buffer_to_wf()
- call save_wavefunction
endif
call delete_selection_buffer(b)
do k=1,N_states
diff --git a/src/cis/20.cis.bats b/src/cis/20.cis.bats
index 130924d2..6dcb2c52 100644
--- a/src/cis/20.cis.bats
+++ b/src/cis/20.cis.bats
@@ -64,7 +64,7 @@ function run() {
@test "SO" { # 1.9667s 2.91234s
[[ -n $TRAVIS ]] && skip
- run so.ezfio -25.7502102903664 -25.586265109319484 -25.582920204099572
+ run so.ezfio -25.750224071640112 -25.586278842164113 -25.582933929660470
}
@test "OH" { # 2.201s 2.65573s
diff --git a/src/cis/cis.irp.f b/src/cis/cis.irp.f
index 816253c5..63b83552 100644
--- a/src/cis/cis.irp.f
+++ b/src/cis/cis.irp.f
@@ -57,10 +57,18 @@ subroutine run
implicit none
integer :: i
- if(pseudo_sym)then
- call H_apply_cis_sym
+ if (is_complex) then
+ if(pseudo_sym)then
+ call H_apply_cis_sym_kpts
+ else
+ call H_apply_cis_kpts
+ endif
else
- call H_apply_cis
+ if(pseudo_sym)then
+ call H_apply_cis_sym
+ else
+ call H_apply_cis
+ endif
endif
print *, 'N_det = ', N_det
print*,'******************************'
@@ -77,8 +85,13 @@ subroutine run
endif
call ezfio_set_cis_energy(CI_energy)
- psi_coef = ci_eigenvectors
- SOFT_TOUCH psi_coef
+ if (is_complex) then
+ psi_coef_complex = ci_eigenvectors_complex
+ SOFT_TOUCH psi_coef_complex
+ else
+ psi_coef = ci_eigenvectors
+ SOFT_TOUCH psi_coef
+ endif
call save_wavefunction
end
diff --git a/src/cis/h_apply.irp.f b/src/cis/h_apply.irp.f
index 95aa52e4..14389bed 100644
--- a/src/cis/h_apply.irp.f
+++ b/src/cis/h_apply.irp.f
@@ -1,14 +1,14 @@
! Generates subroutine H_apply_cis
! --------------------------------
-BEGIN_SHELL [ /usr/bin/env python2 ]
+BEGIN_SHELL [ /usr/bin/env python3 ]
from generate_h_apply import H_apply
H = H_apply("cis",do_double_exc=False)
-print H
+print(H)
H = H_apply("cis_sym",do_double_exc=False)
H.filter_only_connected_to_hf()
-print H
+print(H)
END_SHELL
diff --git a/src/cis/kpts_cis.irp.f b/src/cis/kpts_cis.irp.f
new file mode 100644
index 00000000..cf88fa5f
--- /dev/null
+++ b/src/cis/kpts_cis.irp.f
@@ -0,0 +1,580 @@
+
+subroutine H_apply_cis_kpts_monoexc(key_in, hole_1,particl_1,fock_diag_tmp,i_generator,iproc_in )
+ use omp_lib
+ use bitmasks
+ implicit none
+ BEGIN_DOC
+ ! Generate all single excitations of key_in using the bit masks of holes and
+ ! particles.
+ ! Assume N_int is already provided.
+ END_DOC
+ integer,parameter :: size_max = 8192
+
+ integer ,intent(in) :: i_generator
+ integer(bit_kind),intent(in) :: key_in(N_int,2)
+ integer(bit_kind),intent(in) :: hole_1(N_int,2), particl_1(N_int,2)
+ integer, intent(in) :: iproc_in
+ double precision, intent(in) :: fock_diag_tmp(2,mo_num+1)
+ integer(bit_kind),allocatable :: keys_out(:,:,:)
+ integer(bit_kind),allocatable :: hole_save(:,:)
+ integer(bit_kind),allocatable :: key(:,:),hole(:,:), particle(:,:)
+ integer(bit_kind),allocatable :: hole_tmp(:,:), particle_tmp(:,:)
+ integer(bit_kind),allocatable :: hole_2(:,:), particl_2(:,:)
+ integer :: ii,i,jj,j,k,ispin,l
+ integer,allocatable :: occ_particle(:,:), occ_hole(:,:)
+ integer,allocatable :: occ_particle_tmp(:,:), occ_hole_tmp(:,:)
+ integer,allocatable :: ib_jb_pairs(:,:)
+ integer :: kk,pp,other_spin,key_idx
+ integer :: N_elec_in_key_hole_1(2),N_elec_in_key_part_1(2)
+ integer :: N_elec_in_key_hole_2(2),N_elec_in_key_part_2(2)
+ logical :: is_a_two_holes_two_particles
+ integer(bit_kind), allocatable :: key_union_hole_part(:)
+
+ integer, allocatable :: ia_ja_pairs(:,:,:)
+ logical, allocatable :: array_pairs(:,:)
+ double precision :: diag_H_mat_elem
+ integer :: iproc
+
+ integer(bit_kind) :: key_mask(N_int, 2)
+
+ logical :: check_double_excitation
+ logical :: is_a_2h1p
+ logical :: is_a_2h
+ logical :: is_a_1h1p
+ logical :: is_a_1h2p
+ logical :: is_a_1h
+ logical :: is_a_1p
+ logical :: is_a_2p
+ logical :: yes_no
+
+ do k=1,N_int
+ key_mask(k,1) = 0_bit_kind
+ key_mask(k,2) = 0_bit_kind
+ enddo
+
+ iproc = iproc_in
+
+ check_double_excitation = .True.
+
+
+
+
+
+
+!$ iproc = omp_get_thread_num()
+ allocate (keys_out(N_int,2,size_max), hole_save(N_int,2), &
+ key(N_int,2),hole(N_int,2), particle(N_int,2), hole_tmp(N_int,2),&
+ particle_tmp(N_int,2), occ_particle(N_int*bit_kind_size,2), &
+ occ_hole(N_int*bit_kind_size,2), occ_particle_tmp(N_int*bit_kind_size,2),&
+ occ_hole_tmp(N_int*bit_kind_size,2),key_union_hole_part(N_int))
+
+ !!!! First couple hole particle
+ do j = 1, N_int
+ hole(j,1) = iand(hole_1(j,1),key_in(j,1))
+ hole(j,2) = iand(hole_1(j,2),key_in(j,2))
+ particle(j,1) = iand(xor(particl_1(j,1),key_in(j,1)),particl_1(j,1))
+ particle(j,2) = iand(xor(particl_1(j,2),key_in(j,2)),particl_1(j,2))
+ enddo
+
+ call bitstring_to_list_ab(particle,occ_particle,N_elec_in_key_part_1,N_int)
+ call bitstring_to_list_ab(hole,occ_hole,N_elec_in_key_hole_1,N_int)
+ allocate (ia_ja_pairs(2,0:(elec_alpha_num)*mo_num,2))
+
+ do ispin=1,2
+ i=0
+ do ii=N_elec_in_key_hole_1(ispin),1,-1 ! hole
+ i_a = occ_hole(ii,ispin)
+ do jj=1,N_elec_in_key_part_1(ispin) !particule
+ j_a = occ_particle(jj,ispin)
+ i += 1
+ ia_ja_pairs(1,i,ispin) = i_a
+ ia_ja_pairs(2,i,ispin) = j_a
+ enddo
+ enddo
+ ia_ja_pairs(1,0,ispin) = i
+ enddo
+
+ key_idx = 0
+
+ integer :: i_a,j_a,i_b,j_b,k_a,l_a,k_b,l_b
+ integer(bit_kind) :: test(N_int,2)
+ double precision :: accu
+ accu = 0.d0
+ do ispin=1,2
+ other_spin = iand(ispin,1)+1
+
+ do ii=1,ia_ja_pairs(1,0,ispin)
+ i_a = ia_ja_pairs(1,ii,ispin)
+ j_a = ia_ja_pairs(2,ii,ispin)
+ hole = key_in
+ k = shiftr(i_a-1,bit_kind_shift)+1
+ j = i_a-shiftl(k-1,bit_kind_shift)-1
+
+ hole(k,ispin) = ibclr(hole(k,ispin),j)
+ k_a = shiftr(j_a-1,bit_kind_shift)+1
+ l_a = j_a-shiftl(k_a-1,bit_kind_shift)-1
+
+ hole(k_a,ispin) = ibset(hole(k_a,ispin),l_a)
+
+
+
+
+
+
+
+
+
+
+
+
+
+ key_idx += 1
+ do k=1,N_int
+ keys_out(k,1,key_idx) = hole(k,1)
+ keys_out(k,2,key_idx) = hole(k,2)
+ enddo
+ if (key_idx == size_max) then
+ call fill_H_apply_buffer_no_selection(key_idx,keys_out,N_int,iproc)
+ key_idx = 0
+ endif
+ enddo ! ii
+
+ enddo ! ispin
+ call fill_H_apply_buffer_no_selection(key_idx,keys_out,N_int,iproc)
+
+ deallocate (ia_ja_pairs, &
+ keys_out, hole_save, &
+ key,hole, particle, hole_tmp,&
+ particle_tmp, occ_particle, &
+ occ_hole, occ_particle_tmp,&
+ occ_hole_tmp,key_union_hole_part)
+
+
+
+end
+
+subroutine H_apply_cis_kpts()
+ implicit none
+ use omp_lib
+ use bitmasks
+ BEGIN_DOC
+ ! Calls H_apply on the |HF| determinant and selects all connected single and double
+ ! excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
+ END_DOC
+
+
+
+ integer :: i_generator
+ double precision :: wall_0, wall_1
+ integer(bit_kind), allocatable :: mask(:,:,:)
+ integer(bit_kind), allocatable :: mask_kpts(:,:,:,:)
+ integer :: kk
+ integer :: ispin, k
+ integer :: iproc
+ double precision, allocatable :: fock_diag_tmp(:,:)
+
+
+ if (is_complex) then
+ PROVIDE H_apply_buffer_allocated mo_two_e_integrals_in_map psi_det_generators psi_coef_generators_complex
+ else
+ PROVIDE H_apply_buffer_allocated mo_two_e_integrals_in_map psi_det_generators psi_coef_generators
+ endif
+
+ call wall_time(wall_0)
+
+ iproc = 0
+ !allocate( mask(N_int,2,6), fock_diag_tmp(2,mo_num+1) )
+ allocate( mask_kpts(N_int,2,6,kpt_num), fock_diag_tmp(2,mo_num+1) )
+ do i_generator=1,N_det_generators
+
+ ! Compute diagonal of the Fock matrix
+ !call build_fock_tmp(fock_diag_tmp,psi_det_generators(1,1,i_generator),N_int)
+ fock_diag_tmp=0.d0
+
+ ! Create bit masks for holes and particles
+ do kk=1,kpt_num
+ do ispin=1,2
+ do k=1,N_int
+ mask_kpts(k,ispin,s_hole,kk) = &
+ iand(generators_bitmask_kpts(k,ispin,s_hole,kk), &
+ psi_det_generators(k,ispin,i_generator) )
+ mask_kpts(k,ispin,s_part,kk) = &
+ iand(generators_bitmask_kpts(k,ispin,s_part,kk), &
+ not(psi_det_generators(k,ispin,i_generator)) )
+ ! mask_kpts(k,ispin,d_hole1,kk) = &
+ ! iand(generators_bitmask_kpts(k,ispin,d_hole1,kk), &
+ ! psi_det_generators(k,ispin,i_generator) )
+ ! mask_kpts(k,ispin,d_part1,kk) = &
+ ! iand(generators_bitmask_kpts(k,ispin,d_part1,kk), &
+ ! not(psi_det_generators(k,ispin,i_generator)) )
+ ! mask_kpts(k,ispin,d_hole2,kk) = &
+ ! iand(generators_bitmask_kpts(k,ispin,d_hole2,kk), &
+ ! psi_det_generators(k,ispin,i_generator) )
+ ! mask_kpts(k,ispin,d_part2,kk) = &
+ ! iand(generators_bitmask_kpts(k,ispin,d_part2,kk), &
+ ! not(psi_det_generators(k,ispin,i_generator)) )
+ enddo
+ enddo
+ enddo
+ !if(.False.)then
+ ! call H_apply_cis_kpts_diexc(psi_det_generators(1,1,i_generator), &
+ ! psi_det_generators(1,1,1), &
+ ! mask(1,1,d_hole1), mask(1,1,d_part1), &
+ ! mask(1,1,d_hole2), mask(1,1,d_part2), &
+ ! fock_diag_tmp, i_generator, iproc )
+ !endif
+ if(.True.)then
+ do kk=1,kpt_num
+ call H_apply_cis_kpts_monoexc(psi_det_generators(1,1,i_generator), &
+ mask_kpts(1,1,s_hole,kk), mask_kpts(1,1,s_part,kk ), &
+ fock_diag_tmp, i_generator, iproc )
+ enddo
+ endif
+ call wall_time(wall_1)
+
+ if (wall_1 - wall_0 > 2.d0) then
+ write(6,*) &
+ 100.*float(i_generator)/float(N_det_generators), '% in ', wall_1-wall_0, 's'
+ wall_0 = wall_1
+ endif
+ enddo
+
+ !deallocate( mask, fock_diag_tmp )
+ deallocate( mask_kpts, fock_diag_tmp )
+
+ call copy_H_apply_buffer_to_wf
+ if (s2_eig) then
+ call make_s2_eigenfunction
+ endif
+ if (is_complex) then
+ SOFT_TOUCH psi_det psi_coef_complex N_det
+ else
+ SOFT_TOUCH psi_det psi_coef N_det
+ endif
+
+
+ ! Sort H_jj to find the N_states lowest states
+ integer :: i
+ integer, allocatable :: iorder(:)
+ double precision, allocatable :: H_jj(:)
+ double precision, external :: diag_h_mat_elem
+ allocate(H_jj(N_det),iorder(N_det))
+ !$OMP PARALLEL DEFAULT(NONE) &
+ !$OMP SHARED(psi_det,N_int,H_jj,iorder,N_det) &
+ !$OMP PRIVATE(i)
+ !$OMP DO
+ do i = 1, N_det
+ H_jj(i) = diag_h_mat_elem(psi_det(1,1,i),N_int)
+ iorder(i) = i
+ enddo
+ !$OMP END DO
+ !$OMP END PARALLEL
+
+ call dsort(H_jj,iorder,N_det)
+ if (is_complex) then
+ do k=1,N_states
+ psi_coef_complex(iorder(k),k) = (1.d0,0.d0)
+ enddo
+ else
+ do k=1,N_states
+ psi_coef(iorder(k),k) = 1.d0
+ enddo
+ endif
+ deallocate(H_jj,iorder)
+
+
+end
+
+
+
+
+subroutine H_apply_cis_sym_kpts_monoexc(key_in, hole_1,particl_1,fock_diag_tmp,i_generator,iproc_in )
+ use omp_lib
+ use bitmasks
+ implicit none
+ BEGIN_DOC
+ ! Generate all single excitations of key_in using the bit masks of holes and
+ ! particles.
+ ! Assume N_int is already provided.
+ END_DOC
+ integer,parameter :: size_max = 8192
+
+ integer ,intent(in) :: i_generator
+ integer(bit_kind),intent(in) :: key_in(N_int,2)
+ integer(bit_kind),intent(in) :: hole_1(N_int,2), particl_1(N_int,2)
+ integer, intent(in) :: iproc_in
+ double precision, intent(in) :: fock_diag_tmp(2,mo_num+1)
+ integer(bit_kind),allocatable :: keys_out(:,:,:)
+ integer(bit_kind),allocatable :: hole_save(:,:)
+ integer(bit_kind),allocatable :: key(:,:),hole(:,:), particle(:,:)
+ integer(bit_kind),allocatable :: hole_tmp(:,:), particle_tmp(:,:)
+ integer(bit_kind),allocatable :: hole_2(:,:), particl_2(:,:)
+ integer :: ii,i,jj,j,k,ispin,l
+ integer,allocatable :: occ_particle(:,:), occ_hole(:,:)
+ integer,allocatable :: occ_particle_tmp(:,:), occ_hole_tmp(:,:)
+ integer,allocatable :: ib_jb_pairs(:,:)
+ integer :: kk,pp,other_spin,key_idx
+ integer :: N_elec_in_key_hole_1(2),N_elec_in_key_part_1(2)
+ integer :: N_elec_in_key_hole_2(2),N_elec_in_key_part_2(2)
+ logical :: is_a_two_holes_two_particles
+ integer(bit_kind), allocatable :: key_union_hole_part(:)
+
+ integer, allocatable :: ia_ja_pairs(:,:,:)
+ logical, allocatable :: array_pairs(:,:)
+ double precision :: diag_H_mat_elem
+ integer :: iproc
+
+ integer(bit_kind) :: key_mask(N_int, 2)
+
+ logical :: check_double_excitation
+ logical :: is_a_2h1p
+ logical :: is_a_2h
+ logical :: is_a_1h1p
+ logical :: is_a_1h2p
+ logical :: is_a_1h
+ logical :: is_a_1p
+ logical :: is_a_2p
+ logical :: yes_no
+
+ do k=1,N_int
+ key_mask(k,1) = 0_bit_kind
+ key_mask(k,2) = 0_bit_kind
+ enddo
+
+ iproc = iproc_in
+
+ check_double_excitation = .True.
+
+
+
+
+
+
+!$ iproc = omp_get_thread_num()
+ allocate (keys_out(N_int,2,size_max), hole_save(N_int,2), &
+ key(N_int,2),hole(N_int,2), particle(N_int,2), hole_tmp(N_int,2),&
+ particle_tmp(N_int,2), occ_particle(N_int*bit_kind_size,2), &
+ occ_hole(N_int*bit_kind_size,2), occ_particle_tmp(N_int*bit_kind_size,2),&
+ occ_hole_tmp(N_int*bit_kind_size,2),key_union_hole_part(N_int))
+
+ !!!! First couple hole particle
+ do j = 1, N_int
+ hole(j,1) = iand(hole_1(j,1),key_in(j,1))
+ hole(j,2) = iand(hole_1(j,2),key_in(j,2))
+ particle(j,1) = iand(xor(particl_1(j,1),key_in(j,1)),particl_1(j,1))
+ particle(j,2) = iand(xor(particl_1(j,2),key_in(j,2)),particl_1(j,2))
+ enddo
+
+ call bitstring_to_list_ab(particle,occ_particle,N_elec_in_key_part_1,N_int)
+ call bitstring_to_list_ab(hole,occ_hole,N_elec_in_key_hole_1,N_int)
+ allocate (ia_ja_pairs(2,0:(elec_alpha_num)*mo_num,2))
+
+ do ispin=1,2
+ i=0
+ do ii=N_elec_in_key_hole_1(ispin),1,-1 ! hole
+ i_a = occ_hole(ii,ispin)
+ do jj=1,N_elec_in_key_part_1(ispin) !particule
+ j_a = occ_particle(jj,ispin)
+ i += 1
+ ia_ja_pairs(1,i,ispin) = i_a
+ ia_ja_pairs(2,i,ispin) = j_a
+ enddo
+ enddo
+ ia_ja_pairs(1,0,ispin) = i
+ enddo
+
+ key_idx = 0
+
+ integer :: i_a,j_a,i_b,j_b,k_a,l_a,k_b,l_b
+ integer(bit_kind) :: test(N_int,2)
+ double precision :: accu
+ accu = 0.d0
+ do ispin=1,2
+ other_spin = iand(ispin,1)+1
+
+ do ii=1,ia_ja_pairs(1,0,ispin)
+ i_a = ia_ja_pairs(1,ii,ispin)
+ j_a = ia_ja_pairs(2,ii,ispin)
+ hole = key_in
+ k = shiftr(i_a-1,bit_kind_shift)+1
+ j = i_a-shiftl(k-1,bit_kind_shift)-1
+
+ hole(k,ispin) = ibclr(hole(k,ispin),j)
+ k_a = shiftr(j_a-1,bit_kind_shift)+1
+ l_a = j_a-shiftl(k_a-1,bit_kind_shift)-1
+
+ hole(k_a,ispin) = ibset(hole(k_a,ispin),l_a)
+
+
+
+
+
+
+
+
+
+
+
+
+
+ call connected_to_hf(hole,yes_no)
+ if (.not.yes_no) cycle
+
+ key_idx += 1
+ do k=1,N_int
+ keys_out(k,1,key_idx) = hole(k,1)
+ keys_out(k,2,key_idx) = hole(k,2)
+ enddo
+ if (key_idx == size_max) then
+ call fill_H_apply_buffer_no_selection(key_idx,keys_out,N_int,iproc)
+ key_idx = 0
+ endif
+ enddo ! ii
+
+ enddo ! ispin
+ call fill_H_apply_buffer_no_selection(key_idx,keys_out,N_int,iproc)
+
+ deallocate (ia_ja_pairs, &
+ keys_out, hole_save, &
+ key,hole, particle, hole_tmp,&
+ particle_tmp, occ_particle, &
+ occ_hole, occ_particle_tmp,&
+ occ_hole_tmp,key_union_hole_part)
+
+
+
+end
+
+subroutine H_apply_cis_sym_kpts()
+ implicit none
+ use omp_lib
+ use bitmasks
+ BEGIN_DOC
+ ! Calls H_apply on the |HF| determinant and selects all connected single and double
+ ! excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
+ END_DOC
+
+
+
+ integer :: i_generator
+ double precision :: wall_0, wall_1
+ integer(bit_kind), allocatable :: mask(:,:,:)
+ integer(bit_kind), allocatable :: mask_kpts(:,:,:,:)
+ integer :: kk
+ integer :: ispin, k
+ integer :: iproc
+ double precision, allocatable :: fock_diag_tmp(:,:)
+
+
+ if (is_complex) then
+ PROVIDE H_apply_buffer_allocated mo_two_e_integrals_in_map psi_det_generators psi_coef_generators_complex
+ else
+ PROVIDE H_apply_buffer_allocated mo_two_e_integrals_in_map psi_det_generators psi_coef_generators
+ endif
+
+ call wall_time(wall_0)
+
+ iproc = 0
+ !allocate( mask(N_int,2,6), fock_diag_tmp(2,mo_num+1) )
+ allocate( mask_kpts(N_int,2,6,kpt_num), fock_diag_tmp(2,mo_num+1) )
+ do i_generator=1,N_det_generators
+
+ ! Compute diagonal of the Fock matrix
+ !call build_fock_tmp(fock_diag_tmp,psi_det_generators(1,1,i_generator),N_int)
+ fock_diag_tmp=0.d0
+
+ ! Create bit masks for holes and particles
+ do kk=1,kpt_num
+ do ispin=1,2
+ do k=1,N_int
+ mask_kpts(k,ispin,d_hole2,kk) = &
+ iand(generators_bitmask_kpts(k,ispin,d_hole2,kk), &
+ psi_det_generators(k,ispin,i_generator) )
+ mask_kpts(k,ispin,d_part2,kk) = &
+ iand(generators_bitmask_kpts(k,ispin,d_part2,kk), &
+ not(psi_det_generators(k,ispin,i_generator)) )
+ ! mask_kpts(k,ispin,d_hole1,kk) = &
+ ! iand(generators_bitmask_kpts(k,ispin,d_hole1,kk), &
+ ! psi_det_generators(k,ispin,i_generator) )
+ ! mask_kpts(k,ispin,d_part1,kk) = &
+ ! iand(generators_bitmask_kpts(k,ispin,d_part1,kk), &
+ ! not(psi_det_generators(k,ispin,i_generator)) )
+ ! mask_kpts(k,ispin,d_hole2,kk) = &
+ ! iand(generators_bitmask_kpts(k,ispin,d_hole2,kk), &
+ ! psi_det_generators(k,ispin,i_generator) )
+ ! mask_kpts(k,ispin,d_part2,kk) = &
+ ! iand(generators_bitmask_kpts(k,ispin,d_part2,kk), &
+ ! not(psi_det_generators(k,ispin,i_generator)) )
+ enddo
+ enddo
+ enddo
+ !if(.False.)then
+ ! call H_apply_cis_sym_kpts_diexc(psi_det_generators(1,1,i_generator), &
+ ! psi_det_generators(1,1,1), &
+ ! mask(1,1,d_hole1), mask(1,1,d_part1), &
+ ! mask(1,1,d_hole2), mask(1,1,d_part2), &
+ ! fock_diag_tmp, i_generator, iproc )
+ !endif
+ if(.True.)then
+ do kk=1,kpt_num
+ call H_apply_cis_sym_kpts_monoexc(psi_det_generators(1,1,i_generator), &
+ mask_kpts(1,1,s_hole,kk), mask_kpts(1,1,s_part,kk ), &
+ fock_diag_tmp, i_generator, iproc )
+ enddo
+ endif
+ call wall_time(wall_1)
+
+ if (wall_1 - wall_0 > 2.d0) then
+ write(6,*) &
+ 100.*float(i_generator)/float(N_det_generators), '% in ', wall_1-wall_0, 's'
+ wall_0 = wall_1
+ endif
+ enddo
+
+ !deallocate( mask, fock_diag_tmp )
+ deallocate( mask_kpts, fock_diag_tmp )
+
+ call copy_H_apply_buffer_to_wf
+ if (s2_eig) then
+ call make_s2_eigenfunction
+ endif
+ if (is_complex) then
+ SOFT_TOUCH psi_det psi_coef_complex N_det
+ else
+ SOFT_TOUCH psi_det psi_coef N_det
+ endif
+
+
+ ! Sort H_jj to find the N_states lowest states
+ integer :: i
+ integer, allocatable :: iorder(:)
+ double precision, allocatable :: H_jj(:)
+ double precision, external :: diag_h_mat_elem
+ allocate(H_jj(N_det),iorder(N_det))
+ !$OMP PARALLEL DEFAULT(NONE) &
+ !$OMP SHARED(psi_det,N_int,H_jj,iorder,N_det) &
+ !$OMP PRIVATE(i)
+ !$OMP DO
+ do i = 1, N_det
+ H_jj(i) = diag_h_mat_elem(psi_det(1,1,i),N_int)
+ iorder(i) = i
+ enddo
+ !$OMP END DO
+ !$OMP END PARALLEL
+
+ call dsort(H_jj,iorder,N_det)
+ if (is_complex) then
+ do k=1,N_states
+ psi_coef_complex(iorder(k),k) = (1.d0,0.d0)
+ enddo
+ else
+ do k=1,N_states
+ psi_coef(iorder(k),k) = 1.d0
+ enddo
+ endif
+ deallocate(H_jj,iorder)
+
+
+end
+
+
diff --git a/src/cisd/cisd.irp.f b/src/cisd/cisd.irp.f
index 4153c9a6..c3c9f821 100644
--- a/src/cisd/cisd.irp.f
+++ b/src/cisd/cisd.irp.f
@@ -14,7 +14,7 @@ program cisd
! * **Ground state calculation**: if even after a :c:func:`cis` calculation, natural
! orbitals (see :c:func:`save_natorb`) and then :c:func:`scf` optimization, you are not sure to have the lowest scf
! solution,
- ! do the same strategy with the :c:func:`cisd` executable instead of the :c:func:`cis`Â exectuable to generate the natural
+ ! do the same strategy with the :c:func:`cisd` executable instead of the :c:func:`cis` exectuable to generate the natural
! orbitals as a guess for the :c:func:`scf`.
!
!
@@ -61,16 +61,29 @@ subroutine run
else
call H_apply_cisd
endif
- psi_coef = ci_eigenvectors
- SOFT_TOUCH psi_coef
+ if (is_complex) then
+ psi_coef_complex = ci_eigenvectors_complex
+ SOFT_TOUCH psi_coef_complex
+ else
+ psi_coef = ci_eigenvectors
+ SOFT_TOUCH psi_coef
+ endif
call save_wavefunction
call ezfio_set_cisd_energy(CI_energy)
- do i = 1,N_states
- k = maxloc(dabs(psi_coef_sorted(1:N_det,i)),dim=1)
- delta_E = CI_electronic_energy(i) - diag_h_mat_elem(psi_det_sorted(1,1,k),N_int)
- cisdq(i) = CI_energy(i) + delta_E * (1.d0 - psi_coef_sorted(k,i)**2)
- enddo
+ if (is_complex) then
+ do i = 1,N_states
+ k = maxloc(cdabs(psi_coef_sorted_complex(1:N_det,i)),dim=1)
+ delta_E = CI_electronic_energy(i) - diag_h_mat_elem(psi_det_sorted(1,1,k),N_int)
+ cisdq(i) = CI_energy(i) + delta_E * (1.d0 - cdabs(psi_coef_sorted_complex(k,i))**2)
+ enddo
+ else
+ do i = 1,N_states
+ k = maxloc(dabs(psi_coef_sorted(1:N_det,i)),dim=1)
+ delta_E = CI_electronic_energy(i) - diag_h_mat_elem(psi_det_sorted(1,1,k),N_int)
+ cisdq(i) = CI_energy(i) + delta_E * (1.d0 - psi_coef_sorted(k,i)**2)
+ enddo
+ endif
print *, 'N_det = ', N_det
print*,''
print*,'******************************'
diff --git a/src/cisd/cisd_routine.irp.f b/src/cisd/cisd_routine.irp.f
index 93b31e7d..e243e113 100644
--- a/src/cisd/cisd_routine.irp.f
+++ b/src/cisd/cisd_routine.irp.f
@@ -20,8 +20,13 @@ subroutine run_cisd
print*, i ,CI_energy(i) - CI_energy(1)
enddo
endif
- psi_coef = ci_eigenvectors
- SOFT_TOUCH psi_coef
+ if (is_complex) then
+ psi_coef_complex = ci_eigenvectors_complex
+ SOFT_TOUCH psi_coef_complex
+ else
+ psi_coef = ci_eigenvectors
+ SOFT_TOUCH psi_coef
+ endif
call save_wavefunction
call ezfio_set_cisd_energy(CI_energy)
diff --git a/src/cisd/h_apply.irp.f b/src/cisd/h_apply.irp.f
index b18f6373..fa647f8a 100644
--- a/src/cisd/h_apply.irp.f
+++ b/src/cisd/h_apply.irp.f
@@ -1,13 +1,13 @@
! Generates subroutine H_apply_cisd
! ----------------------------------
-BEGIN_SHELL [ /usr/bin/env python2 ]
+BEGIN_SHELL [ /usr/bin/env python3 ]
from generate_h_apply import H_apply
H = H_apply("cisd",do_double_exc=True)
-print H
+print(H)
H = H_apply("cisd_sym",do_double_exc=True)
H.filter_only_connected_to_hf()
-print H
+print(H)
END_SHELL
diff --git a/src/davidson/davidson_parallel.irp.f b/src/davidson/davidson_parallel.irp.f
index 8981e3f3..ae3473d1 100644
--- a/src/davidson/davidson_parallel.irp.f
+++ b/src/davidson/davidson_parallel.irp.f
@@ -507,6 +507,11 @@ subroutine H_S2_u_0_nstates_zmq(v_0,s_0,u_0,N_st,sze)
ipos=1
do imin=1,N_det,tasksize
imax = min(N_det,imin-1+tasksize)
+ if (imin==1) then
+ istep = 2
+ else
+ istep = 1
+ endif
do ishift=0,istep-1
write(task(ipos:ipos+50),'(4(I11,1X),1X,1A)') imin, imax, ishift, istep, '|'
ipos = ipos+50
diff --git a/src/davidson/diagonalize_ci.irp.f b/src/davidson/diagonalize_ci.irp.f
index a72b3040..63b084fc 100644
--- a/src/davidson/diagonalize_ci.irp.f
+++ b/src/davidson/diagonalize_ci.irp.f
@@ -131,22 +131,22 @@ END_PROVIDER
call u_0_S2_u_0(s2_eigvalues,eigenvectors,N_det,psi_det,N_int,&
N_det,size(eigenvectors,1))
if (only_expected_s2) then
- do j=1,N_det
- ! Select at least n_states states with S^2 values closed to "expected_s2"
- if(dabs(s2_eigvalues(j)-expected_s2).le.0.5d0)then
- i_state +=1
- index_good_state_array(i_state) = j
- good_state_array(j) = .True.
- endif
- if(i_state.eq.N_states) then
- exit
- endif
- enddo
- else
- do j=1,N_det
- index_good_state_array(j) = j
+ do j=1,N_det
+ ! Select at least n_states states with S^2 values closed to "expected_s2"
+ if(dabs(s2_eigvalues(j)-expected_s2).le.0.5d0)then
+ i_state +=1
+ index_good_state_array(i_state) = j
good_state_array(j) = .True.
- enddo
+ endif
+ if(i_state.eq.N_states) then
+ exit
+ endif
+ enddo
+ else
+ do j=1,N_det
+ index_good_state_array(j) = j
+ good_state_array(j) = .True.
+ enddo
endif
if(i_state .ne.0)then
! Fill the first "i_state" states that have a correct S^2 value
@@ -176,7 +176,7 @@ END_PROVIDER
print*,'!!!!!!!! WARNING !!!!!!!!!'
print*,' Within the ',N_det,'determinants selected'
print*,' and the ',N_states_diag,'states requested'
- print*,' We did not find any state with S^2 values close to ',expected_s2
+ print*,' We did not find only states with S^2 values close to ',expected_s2
print*,' We will then set the first N_states eigenvectors of the H matrix'
print*,' as the CI_eigenvectors'
print*,' You should consider more states and maybe ask for s2_eig to be .True. or just enlarge the CI space'
@@ -192,7 +192,7 @@ END_PROVIDER
deallocate(index_good_state_array,good_state_array)
deallocate(s2_eigvalues)
else
- call lapack_diag(eigenvalues,eigenvectors, &
+ call lapack_diag(eigenvalues,eigenvectors, &
H_matrix_all_dets,size(H_matrix_all_dets,1),N_det)
CI_electronic_energy_real(:) = 0.d0
call u_0_S2_u_0(CI_s2_real,eigenvectors,N_det,psi_det,N_int,&
@@ -435,7 +435,7 @@ subroutine diagonalize_CI
! Replace the coefficients of the |CI| states by the coefficients of the
! eigenstates of the |CI| matrix.
END_DOC
- integer :: i,j
+ integer :: i,j
do j=1,N_states
do i=1,N_det
psi_coef(i,j) = CI_eigenvectors(i,j)
diff --git a/src/davidson/u0_h_u0.irp.f b/src/davidson/u0_h_u0.irp.f
index 27d16a1e..dabfb150 100644
--- a/src/davidson/u0_h_u0.irp.f
+++ b/src/davidson/u0_h_u0.irp.f
@@ -2,7 +2,7 @@
&BEGIN_PROVIDER [ double precision, psi_s2, (N_states) ]
implicit none
BEGIN_DOC
-! psi_energy(i) = $\langle \Psi_i |Â H | \Psi_i \rangle$
+! psi_energy(i) = $\langle \Psi_i | H | \Psi_i \rangle$
!
! psi_s2(i) = $\langle \Psi_i |Â S^2 | \Psi_i \rangle$
! real and complex
diff --git a/src/density_for_dft/EZFIO.cfg b/src/density_for_dft/EZFIO.cfg
index 86bbaeb1..63d6bc08 100644
--- a/src/density_for_dft/EZFIO.cfg
+++ b/src/density_for_dft/EZFIO.cfg
@@ -1,25 +1,23 @@
[density_for_dft]
type: character*(32)
-doc: Type of density used for DFT calculation. If set to WFT , it uses the density of the wave function stored in (psi_det,psi_coef). If set to input_density it uses the one-body dm stored in aux_quantities/ . If set to damping_rs_dft it uses the damped density between WFT and input_density. In the ks_scf and rs_ks_scf programs, it is set to WFT.
+doc: Type of density used for DFT calculation. If set to WFT , it uses the density of the wave function stored in (psi_det,psi_coef). If set to input_density it uses the one-body dm stored in aux_quantities/ . If set to damping_rs_dft it uses the damped density between WFT and input_density. In the ks_scf and rs_ks_scf programs, it is set to WFT.
interface: ezfio, provider, ocaml
-default: WFT
+default: WFT
[damping_for_rs_dft]
type: double precision
-doc: damping factor for the density used in RSFT.
+doc: damping factor for the density used in RSFT.
interface: ezfio,provider,ocaml
default: 0.5
[no_core_density]
-type: character*(32)
-doc: Type of density
-doc: if [no_core_dm] then all elements of the density matrix involving at least one orbital set as core are set to zero
+type: logical
+doc: If [no_core_density] then all elements of the density matrix involving at least one orbital set as core are set to zero. The default is False in order to take all the density.
interface: ezfio, provider, ocaml
-default: full_density
+default: False
[normalize_dm]
type: logical
-doc: Type of density
-doc: if .True., then you normalize the no_core_dm to elec_alpha_num - n_core_orb and elec_beta_num - n_core_orb
+doc: Type of density. If .True., then you normalize the no_core_dm to elec_alpha_num - n_core_orb and elec_beta_num - n_core_orb
interface: ezfio, provider, ocaml
default: True
diff --git a/src/density_for_dft/density_for_dft.irp.f b/src/density_for_dft/density_for_dft.irp.f
index c925bdf8..ee70cd38 100644
--- a/src/density_for_dft/density_for_dft.irp.f
+++ b/src/density_for_dft/density_for_dft.irp.f
@@ -22,7 +22,7 @@ BEGIN_PROVIDER [double precision, one_e_dm_mo_alpha_for_dft, (mo_num,mo_num, N_s
one_e_dm_mo_alpha_for_dft(:,:,1) = one_e_dm_mo_alpha_average(:,:)
endif
- if(no_core_density .EQ. "no_core_dm")then
+ if(no_core_density)then
integer :: ii,i,j
do ii = 1, n_core_orb
i = list_core(ii)
@@ -73,7 +73,7 @@ BEGIN_PROVIDER [double precision, one_e_dm_mo_beta_for_dft, (mo_num,mo_num, N_st
one_e_dm_mo_beta_for_dft(:,:,1) = one_e_dm_mo_beta_average(:,:)
endif
- if(no_core_density .EQ. "no_core_dm")then
+ if(no_core_density)then
integer :: ii,i,j
do ii = 1, n_core_orb
i = list_core(ii)
diff --git a/src/determinants/EZFIO.cfg b/src/determinants/EZFIO.cfg
index 0d75e987..489bf6da 100644
--- a/src/determinants/EZFIO.cfg
+++ b/src/determinants/EZFIO.cfg
@@ -76,7 +76,6 @@ type: integer
interface: ezfio
doc: Number of determinants to print in qp_edit
type: integer
-interface: ezfio
[psi_coef]
interface: ezfio
diff --git a/src/determinants/density_matrix_cplx.irp.f b/src/determinants/density_matrix_cplx.irp.f
index d7281e76..882b73ee 100644
--- a/src/determinants/density_matrix_cplx.irp.f
+++ b/src/determinants/density_matrix_cplx.irp.f
@@ -441,8 +441,8 @@ END_PROVIDER
!$OMP PRIVATE(j,k,k_a,k_b,l,m,occ,ck, cl, ckl,phase,h1,h2,p1,p2,s1,s2, degree,exc,&
!$OMP tmp_a, tmp_b, n_occ, krow, kcol, lrow, lcol, tmp_det, tmp_det2,ih1,ip1,kh1,kp1,kk,&
!$OMP tmp_det_kpts,k_shft,ii)&
- !$OMP SHARED(psi_det,psi_coef_complex,N_int,N_states,elec_alpha_num_kpts, &
- !$OMP elec_beta_num_kpts,one_e_dm_mo_alpha_kpts,one_e_dm_mo_beta_kpts,N_det,&
+ !$OMP SHARED(psi_det,psi_coef_complex,N_int,N_states, &
+ !$OMP one_e_dm_mo_alpha_kpts,one_e_dm_mo_beta_kpts,N_det,&
!$OMP mo_num_per_kpt,psi_bilinear_matrix_rows,psi_bilinear_matrix_columns,&
!$OMP psi_bilinear_matrix_transp_rows, psi_bilinear_matrix_transp_columns,&
!$OMP psi_bilinear_matrix_order_reverse, psi_det_alpha_unique, psi_det_beta_unique,&
diff --git a/src/determinants/example.irp.f b/src/determinants/example.irp.f
index 4f56f807..9b2c28b6 100644
--- a/src/determinants/example.irp.f
+++ b/src/determinants/example.irp.f
@@ -146,7 +146,7 @@ subroutine routine_example_psi_det
double precision, allocatable :: i_H_psi(:)
allocate(i_H_psi(N_states))
i_H_psi = 0.d0
- print*,'Computing = \sum_I c_I '
+ print*,'Computing = \sum_I c_I '
do i = 1, idx(0) ! number of Slater determinants connected to the first one
print*,'Determinant connected'
call debug_det(psi_det(1,1,idx(i)),N_int)
diff --git a/src/determinants/h_apply.irp.f b/src/determinants/h_apply.irp.f
index f73d328a..fcce1645 100644
--- a/src/determinants/h_apply.irp.f
+++ b/src/determinants/h_apply.irp.f
@@ -256,7 +256,7 @@ subroutine copy_H_apply_buffer_to_wf
call remove_duplicates_in_psi_det(found_duplicates)
do k=1,N_states
- call normalize(psi_coef_complex(1,k),N_det)
+ call normalize_complex(psi_coef_complex(1,k),N_det)
enddo
SOFT_TOUCH N_det psi_det psi_coef_complex
else
diff --git a/src/determinants/h_apply.template.f b/src/determinants/h_apply.template.f
index f16d2e7f..abdd6862 100644
--- a/src/determinants/h_apply.template.f
+++ b/src/determinants/h_apply.template.f
@@ -243,7 +243,7 @@ subroutine $subroutine_diexcOrg(key_in,key_mask,hole_1,particl_1,hole_2, particl
! Build array of the non-zero integrals of second excitation
$filter_integrals
- if (ispin == 1) then
+ if (ispin == 1) then
integer :: jjj
i=0
@@ -285,7 +285,7 @@ subroutine $subroutine_diexcOrg(key_in,key_mask,hole_1,particl_1,hole_2, particl
$only_1h_double
$only_1p_double
$only_2h1p_double
- $filter_only_connected_to_hf_double
+ $filter_only_connected_to_hf_double
key_idx += 1
do k=1,N_int
keys_out(k,1,key_idx) = key(k,1)
@@ -497,7 +497,7 @@ subroutine $subroutine_monoexc(key_in, hole_1,particl_1,fock_diag_tmp,i_generato
$filter_only_1h1p_single
$filter_only_1h2p_single
$filter_only_2h2p_single
- $filter_only_connected_to_hf_single
+ $filter_only_connected_to_hf_single
key_idx += 1
do k=1,N_int
keys_out(k,1,key_idx) = hole(k,1)
diff --git a/src/determinants/prune_wf.irp.f b/src/determinants/prune_wf.irp.f
index c3cd8d12..7399945f 100644
--- a/src/determinants/prune_wf.irp.f
+++ b/src/determinants/prune_wf.irp.f
@@ -6,7 +6,7 @@ BEGIN_PROVIDER [ logical, pruned, (N_det) ]
pruned(:) = .False.
- if (pruning == 0.d0) then
+ if (pruning <= 0.d0) then
return
endif
diff --git a/src/dft_keywords/EZFIO.cfg b/src/dft_keywords/EZFIO.cfg
index 3c3ed22a..b452c863 100644
--- a/src/dft_keywords/EZFIO.cfg
+++ b/src/dft_keywords/EZFIO.cfg
@@ -2,13 +2,13 @@
type: character*(32)
doc: name of the exchange functional
interface: ezfio, provider, ocaml
-default: short_range_LDA
+default: sr_pbe
[correlation_functional]
type: character*(32)
doc: name of the correlation functional
interface: ezfio, provider, ocaml
-default: short_range_LDA
+default: sr_pbe
[HF_exchange]
type: double precision
diff --git a/src/dft_one_e/NEED b/src/dft_one_e/NEED
index 2f95a965..3a942f28 100644
--- a/src/dft_one_e/NEED
+++ b/src/dft_one_e/NEED
@@ -1,2 +1,8 @@
-dft_utils_one_e
+dft_utils_func
functionals
+mo_one_e_ints
+mo_two_e_ints
+ao_one_e_ints
+ao_two_e_ints
+mo_two_e_erf_ints
+ao_two_e_erf_ints
diff --git a/src/dft_one_e/e_xc_general.irp.f b/src/dft_one_e/e_xc_general.irp.f
index fc9f9fd2..6c9e7bd3 100644
--- a/src/dft_one_e/e_xc_general.irp.f
+++ b/src/dft_one_e/e_xc_general.irp.f
@@ -3,8 +3,8 @@ BEGIN_PROVIDER [double precision, energy_x, (N_states)]
BEGIN_DOC
! correlation energies general providers.
END_DOC
-
- BEGIN_SHELL [ /usr/bin/env python2 ]
+
+ BEGIN_SHELL [ /usr/bin/env python3 ]
import os
import glob
from qp_path import QP_SRC
@@ -13,32 +13,32 @@ os.chdir(funcdir)
functionals = map(lambda x : x.replace(".irp.f",""), glob.glob("*.irp.f"))
prefix = ""
for f in functionals:
- print """
+ print("""
%sif (trim(exchange_functional) == '%s') then
- energy_x = (1.d0 - HF_exchange ) * energy_x_%s"""%(prefix, f, f)
+ energy_x = (1.d0 - HF_exchange ) * energy_x_%s"""%(prefix, f, f))
prefix = "else "
-print """
+print("""
else
print *, 'exchange functional required does not exist ...'
print *, 'exchange_functional ',exchange_functional
- stop"""
-print "endif"
+ stop""")
+print("endif")
END_SHELL
-
-
+
+
END_PROVIDER
-
-
-
-
+
+
+
+
BEGIN_PROVIDER [double precision, energy_c, (N_states)]
implicit none
BEGIN_DOC
! correlation and exchange energies general providers.
END_DOC
-
- BEGIN_SHELL [ /usr/bin/env python2 ]
+
+ BEGIN_SHELL [ /usr/bin/env python3 ]
import os
import glob
from qp_path import QP_SRC
@@ -47,19 +47,19 @@ os.chdir(funcdir)
functionals = map(lambda x : x.replace(".irp.f",""), glob.glob("*.irp.f"))
prefix = ""
for f in functionals:
- print """
+ print("""
%sif (trim(correlation_functional) == '%s') then
- energy_c = energy_c_%s"""%(prefix, f, f)
+ energy_c = energy_c_%s"""%(prefix, f, f) )
prefix = "else "
-print """
+print("""
else
print*, 'Correlation functional required does not exist ...'
print*,'correlation_functional ',correlation_functional
- stop"""
-print "endif"
+ stop""")
+print("endif")
END_SHELL
-
+
END_PROVIDER
diff --git a/src/dft_one_e/effective_pot.irp.f b/src/dft_one_e/effective_pot.irp.f
new file mode 100644
index 00000000..c7bd6b39
--- /dev/null
+++ b/src/dft_one_e/effective_pot.irp.f
@@ -0,0 +1,103 @@
+ BEGIN_PROVIDER [double precision, effective_one_e_potential, (mo_num, mo_num,N_states)]
+&BEGIN_PROVIDER [double precision, effective_one_e_potential_without_kin, (mo_num, mo_num,N_states)]
+ implicit none
+ integer :: i,j,istate
+ effective_one_e_potential = 0.d0
+ BEGIN_DOC
+! Effective_one_e_potential(i,j) = $\rangle i_{MO}| v_{H}^{sr} |j_{MO}\rangle + \rangle i_{MO}| h_{core} |j_{MO}\rangle + \rangle i_{MO}|v_{xc} |j_{MO}\rangle$
+!
+! on the |MO| basis
+!
+! Taking the expectation value does not provide any energy, but
+!
+! effective_one_e_potential(i,j) is the potential coupling DFT and WFT parts
+!
+! and it is used in any RS-DFT based calculations
+ END_DOC
+ do istate = 1, N_states
+ do j = 1, mo_num
+ do i = 1, mo_num
+
+ effective_one_e_potential(i,j,istate) = short_range_Hartree_operator(i,j,istate) + mo_integrals_n_e(i,j) + mo_kinetic_integrals(i,j) &
+ + 0.5d0 * (potential_x_alpha_mo(i,j,istate) + potential_c_alpha_mo(i,j,istate) &
+ + potential_x_beta_mo(i,j,istate) + potential_c_beta_mo(i,j,istate) )
+
+ effective_one_e_potential_without_kin(i,j,istate) = short_range_Hartree_operator(i,j,istate) + mo_integrals_n_e(i,j) &
+ + 0.5d0 * (potential_x_alpha_mo(i,j,istate) + potential_c_alpha_mo(i,j,istate) &
+ + potential_x_beta_mo(i,j,istate) + potential_c_beta_mo(i,j,istate) )
+ enddo
+ enddo
+ enddo
+END_PROVIDER
+
+
+ BEGIN_PROVIDER [double precision, effective_one_e_potential_sa, (mo_num, mo_num)]
+&BEGIN_PROVIDER [double precision, effective_one_e_potential_without_kin_sa, (mo_num, mo_num)]
+ implicit none
+ BEGIN_DOC
+! State-averaged potential in MO basis
+ END_DOC
+
+ integer :: istate
+
+ effective_one_e_potential_sa(:,:) = 0.d0
+ effective_one_e_potential_without_kin_sa(:,:) = 0.d0
+ do istate = 1, N_states
+ effective_one_e_potential_sa(:,:) += effective_one_e_potential(:,:,istate) * state_average_weight(istate)
+ effective_one_e_potential_without_kin_sa(:,:) += effective_one_e_potential_without_kin(:,:,istate) * state_average_weight(istate)
+ enddo
+
+END_PROVIDER
+
+
+ BEGIN_PROVIDER [double precision, ao_effective_one_e_potential, (ao_num, ao_num,N_states)]
+&BEGIN_PROVIDER [double precision, ao_effective_one_e_potential_without_kin, (ao_num, ao_num,N_states)]
+ implicit none
+ integer :: i,j,istate
+ effective_one_e_potential = 0.d0
+ BEGIN_DOC
+! Effective_one_e_potential(i,j) = $\rangle i_{MO}| v_{H}^{sr} |j_{MO}\rangle + \rangle i_{MO}| h_{core} |j_{MO}\rangle + \rangle i_{MO}|v_{xc} |j_{MO}\rangle$
+!
+! on the |MO| basis
+!
+! Taking the expectation value does not provide any energy, but
+!
+! effective_one_e_potential(i,j) is the potential coupling DFT and WFT parts
+!
+! and it is used in any RS-DFT based calculations
+ END_DOC
+ do istate = 1, N_states
+ do j = 1, mo_num
+ do i = 1, mo_num
+
+ effective_one_e_potential(i,j,istate) = short_range_Hartree_operator(i,j,istate) + mo_integrals_n_e(i,j) + mo_kinetic_integrals(i,j) &
+ + 0.5d0 * (potential_x_alpha_mo(i,j,istate) + potential_c_alpha_mo(i,j,istate) &
+ + potential_x_beta_mo(i,j,istate) + potential_c_beta_mo(i,j,istate) )
+
+ effective_one_e_potential_without_kin(i,j,istate) = short_range_Hartree_operator(i,j,istate) + mo_integrals_n_e(i,j) &
+ + 0.5d0 * (potential_x_alpha_mo(i,j,istate) + potential_c_alpha_mo(i,j,istate) &
+ + potential_x_beta_mo(i,j,istate) + potential_c_beta_mo(i,j,istate) )
+ enddo
+ enddo
+ enddo
+END_PROVIDER
+
+
+ BEGIN_PROVIDER [double precision, ao_effective_one_e_potential_sa, (ao_num, ao_num)]
+&BEGIN_PROVIDER [double precision, ao_effective_one_e_potential_without_kin_sa, (ao_num, ao_num)]
+ implicit none
+ BEGIN_DOC
+! State-averaged potential in AO basis
+ END_DOC
+
+ integer :: istate
+
+ ao_effective_one_e_potential_sa(:,:) = 0.d0
+ ao_effective_one_e_potential_without_kin_sa(:,:) = 0.d0
+ do istate = 1, N_states
+ ao_effective_one_e_potential_sa(:,:) += ao_effective_one_e_potential(:,:,istate) * state_average_weight(istate)
+ ao_effective_one_e_potential_without_kin_sa(:,:) += ao_effective_one_e_potential_without_kin(:,:,istate) * state_average_weight(istate)
+ enddo
+
+END_PROVIDER
+
diff --git a/src/dft_one_e/mu_erf_dft.irp.f b/src/dft_one_e/mu_erf_dft.irp.f
new file mode 100644
index 00000000..53effcb6
--- /dev/null
+++ b/src/dft_one_e/mu_erf_dft.irp.f
@@ -0,0 +1,10 @@
+BEGIN_PROVIDER [double precision, mu_erf_dft]
+ implicit none
+ BEGIN_DOC
+! range separation parameter used in RS-DFT.
+!
+! It is set to mu_erf in order to be consistent with the module "ao_two_e_erf_ints"
+ END_DOC
+ mu_erf_dft = mu_erf
+
+END_PROVIDER
diff --git a/src/dft_utils_one_e/one_e_energy_dft.irp.f b/src/dft_one_e/one_e_energy_dft.irp.f
similarity index 100%
rename from src/dft_utils_one_e/one_e_energy_dft.irp.f
rename to src/dft_one_e/one_e_energy_dft.irp.f
diff --git a/src/dft_one_e/pot_general.irp.f b/src/dft_one_e/pot_general.irp.f
index 2f45a464..df292422 100644
--- a/src/dft_one_e/pot_general.irp.f
+++ b/src/dft_one_e/pot_general.irp.f
@@ -4,8 +4,8 @@
BEGIN_DOC
! general providers for the alpha/beta exchange potentials on the AO basis
END_DOC
-
- BEGIN_SHELL [ /usr/bin/env python2 ]
+
+ BEGIN_SHELL [ /usr/bin/env python3 ]
import os
import glob
from qp_path import QP_SRC
@@ -15,33 +15,33 @@ functionals = map(lambda x : x.replace(".irp.f",""), glob.glob("*.irp.f"))
prefix = ""
for f in functionals:
- print """
+ print("""
%sif (trim(exchange_functional) == '%s') then
potential_x_alpha_ao = ( 1.d0 - HF_exchange ) * potential_x_alpha_ao_%s
- potential_x_beta_ao = ( 1.d0 - HF_exchange ) * potential_x_beta_ao_%s"""%(prefix, f, f, f)
+ potential_x_beta_ao = ( 1.d0 - HF_exchange ) * potential_x_beta_ao_%s"""%(prefix, f, f, f) )
prefix = "else "
-print """
+print("""
else
print*, 'exchange functional required does not exist ...'
print*,'exchange_functional ',exchange_functional
- stop"""
-print "endif"
+ stop""")
+print("endif")
END_SHELL
-
-
+
+
END_PROVIDER
-
-
-
+
+
+
BEGIN_PROVIDER [double precision, potential_c_alpha_ao,(ao_num,ao_num,N_states)]
&BEGIN_PROVIDER [double precision, potential_c_beta_ao,(ao_num,ao_num,N_states)]
implicit none
BEGIN_DOC
! general providers for the alpha/beta correlation potentials on the AO basis
END_DOC
-
- BEGIN_SHELL [ /usr/bin/env python2 ]
+
+ BEGIN_SHELL [ /usr/bin/env python3 ]
import os
import glob
from qp_path import QP_SRC
@@ -51,27 +51,27 @@ functionals = map(lambda x : x.replace(".irp.f",""), glob.glob("*.irp.f"))
prefix = ""
for f in functionals:
- print """
+ print("""
%sif (trim(correlation_functional) == '%s') then
potential_c_alpha_ao = potential_c_alpha_ao_%s
- potential_c_beta_ao = potential_c_beta_ao_%s"""%(prefix, f, f, f)
+ potential_c_beta_ao = potential_c_beta_ao_%s"""%(prefix, f, f, f) )
prefix = "else "
-print """
+print("""
else
print*, 'Correlation functional required does not exist ...'
print*,'correlation_functional ',correlation_functional
- stop"""
-print "endif"
+ stop""" )
+print("endif")
END_SHELL
-
+
END_PROVIDER
-
-
-
-
-
+
+
+
+
+
BEGIN_PROVIDER [double precision, potential_x_alpha_mo,(mo_num,mo_num,N_states)]
&BEGIN_PROVIDER [double precision, potential_x_beta_mo ,(mo_num,mo_num,N_states)]
implicit none
@@ -86,7 +86,7 @@ print "endif"
potential_x_alpha_mo(1,1,istate), &
size(potential_x_alpha_mo,1) &
)
-
+
call ao_to_mo( &
potential_x_beta_ao(1,1,istate), &
size(potential_x_beta_ao,1), &
@@ -94,9 +94,9 @@ print "endif"
size(potential_x_beta_mo,1) &
)
enddo
-
+
END_PROVIDER
-
+
BEGIN_PROVIDER [double precision, potential_c_alpha_mo,(mo_num,mo_num,N_states)]
&BEGIN_PROVIDER [double precision, potential_c_beta_mo, (mo_num,mo_num,N_states)]
implicit none
@@ -111,7 +111,7 @@ print "endif"
potential_c_alpha_mo(1,1,istate), &
size(potential_c_alpha_mo,1) &
)
-
+
call ao_to_mo( &
potential_c_beta_ao(1,1,istate), &
size(potential_c_beta_ao,1), &
@@ -119,7 +119,7 @@ print "endif"
size(potential_c_beta_mo,1) &
)
enddo
-
+
END_PROVIDER
@@ -147,9 +147,9 @@ print "endif"
enddo
Trace_v_Hxc(istate) = Trace_v_xc(istate) + Trace_v_H(istate)
enddo
-
+
END_PROVIDER
-
+
BEGIN_PROVIDER [double precision, Trace_v_xc_new, (N_states)]
implicit none
integer :: i,j,istate
@@ -166,14 +166,14 @@ print "endif"
enddo
enddo
enddo
-
+
END_PROVIDER
-
+
BEGIN_PROVIDER [double precision, potential_xc_alpha_mo,(mo_num,mo_num,N_states)]
&BEGIN_PROVIDER [double precision, potential_xc_beta_mo,(mo_num,mo_num,N_states)]
implicit none
integer :: istate
-
+
do istate = 1, N_states
call ao_to_mo( &
potential_xc_alpha_ao(1,1,istate), &
@@ -181,7 +181,7 @@ print "endif"
potential_xc_alpha_mo(1,1,istate), &
size(potential_xc_alpha_mo,1) &
)
-
+
call ao_to_mo( &
potential_xc_beta_ao(1,1,istate), &
size(potential_xc_beta_ao,1), &
@@ -189,18 +189,18 @@ print "endif"
size(potential_xc_beta_mo,1) &
)
enddo
-
+
END_PROVIDER
-
-
+
+
BEGIN_PROVIDER [double precision, potential_xc_alpha_ao,(ao_num,ao_num,N_states)]
&BEGIN_PROVIDER [double precision, potential_xc_beta_ao,(ao_num,ao_num,N_states)]
implicit none
BEGIN_DOC
! general providers for the alpha/beta exchange/correlation potentials on the AO basis
END_DOC
-
- BEGIN_SHELL [ /usr/bin/env python2 ]
+
+ BEGIN_SHELL [ /usr/bin/env python3 ]
import os
import glob
from qp_path import QP_SRC
@@ -210,19 +210,19 @@ functionals = map(lambda x : x.replace(".irp.f",""), glob.glob("*.irp.f"))
prefix = ""
for f in functionals:
- print """
+ print("""
%sif (trim(exchange_functional) == '%s') then
potential_xc_alpha_ao = potential_xc_alpha_ao_%s
- potential_xc_beta_ao = potential_xc_beta_ao_%s"""%(prefix, f, f, f)
+ potential_xc_beta_ao = potential_xc_beta_ao_%s"""%(prefix, f, f, f) )
prefix = "else "
-print """
+print("""
else
print*, 'exchange functional required does not exist ...'
print*,'exchange_functional ',exchange_functional
- stop"""
-print "endif"
+ stop""")
+print("endif")
END_SHELL
-
+
END_PROVIDER
diff --git a/src/dft_utils_one_e/sr_coulomb.irp.f b/src/dft_one_e/sr_coulomb.irp.f
similarity index 100%
rename from src/dft_utils_one_e/sr_coulomb.irp.f
rename to src/dft_one_e/sr_coulomb.irp.f
diff --git a/src/dft_utils_func/NEED b/src/dft_utils_func/NEED
new file mode 100644
index 00000000..7bd01bbf
--- /dev/null
+++ b/src/dft_utils_func/NEED
@@ -0,0 +1,2 @@
+density_for_dft
+dft_utils_in_r
diff --git a/src/dft_utils_one_e/README.rst b/src/dft_utils_func/README.rst
similarity index 100%
rename from src/dft_utils_one_e/README.rst
rename to src/dft_utils_func/README.rst
diff --git a/src/dft_utils_func/ecmd_lda.irp.f b/src/dft_utils_func/ecmd_lda.irp.f
new file mode 100644
index 00000000..a66357b4
--- /dev/null
+++ b/src/dft_utils_func/ecmd_lda.irp.f
@@ -0,0 +1,152 @@
+!****************************************************************************
+ subroutine ESRC_MD_LDAERF (mu,rho_a,rho_b,dospin,e)
+!*****************************************************************************
+! Short-range spin-dependent LDA correlation functional with multideterminant reference
+! for OEP calculations from Section V of
+! Paziani, Moroni, Gori-Giorgi and Bachelet, PRB 73, 155111 (2006)
+!
+! Input: rhot : total density
+! rhos : spin density
+! mu : Interation parameter
+! dospin : use spin density
+!
+! Ouput: e : energy
+!
+! Created: 26-08-11, J. Toulouse
+!*****************************************************************************
+ implicit none
+
+ double precision, intent(in) :: rho_a,rho_b,mu
+ logical, intent(in) :: dospin
+ double precision, intent(out):: e
+
+ double precision :: e1
+ double precision :: rhoa,rhob
+ double precision :: rhot, rhos
+ rhoa=max(rho_a,1.0d-15)
+ rhob=max(rho_b,1.0d-15)
+ rhot = rhoa + rhob
+ rhos = rhoa - rhob
+
+ call ec_only_lda_sr(mu,rho_a,rho_b,e1)
+ if(isnan(e1))then
+ print*,'e1 is NaN'
+ print*,mu,rho_a,rho_b
+ stop
+ endif
+ call DELTA_LRSR_LDAERF (rhot,rhos,mu,dospin,e)
+ if(isnan(e))then
+ print*,'e is NaN'
+ print*,mu,rhot,rhos
+ stop
+ endif
+ e = e1 + e
+
+ end
+
+!****************************************************************************
+ subroutine DELTA_LRSR_LDAERF (rhot,rhos,mu,dospin,e)
+!*****************************************************************************
+! LDA approximation to term Delta_(LR-SR) from Eq. 42 of
+! Paziani, Moroni, Gori-Giorgi and Bachelet, PRB 73, 155111 (2006)
+!
+! Input: rhot : total density
+! rhos : spin density
+! mu : Interation parameter
+! dospin : use spin density
+!
+! Ouput: e : energy
+!
+! Warning: not tested for z != 0
+!
+! Created: 26-08-11, J. Toulouse
+!*****************************************************************************
+ implicit none
+
+ double precision rhot, rhos, mu
+ logical dospin
+ double precision e
+
+ double precision f13, f83, pi, rsfac, alpha2
+ double precision rs, rs2, rs3
+
+ double precision rhoa, rhob, z, z2, onepz, onemz, zp, zm, phi8
+ double precision g0f, g0s
+ double precision bd2, bd3
+ double precision c45, c4, c5
+ double precision bc2, bc4, bc3t, bc5t, d0
+ double precision delta2,delta3,delta4,delta5,delta6
+ double precision delta
+
+ parameter(f13 = 0.333333333333333d0)
+ parameter(f83 = 2.6666666666666665d0)
+ parameter(pi = 3.141592653589793d0)
+ parameter(rsfac = 0.620350490899400d0)
+ parameter(alpha2 = 0.2715053589826032d0)
+
+ rs = rsfac/(rhot**f13)
+ rs2 = rs*rs
+ rs3 = rs2*rs
+
+! Spin-unpolarized case
+ if (.not.dospin) then
+ z = 0.d0
+
+! Spin-polarized case
+ else
+ rhoa=max((rhot+rhos)*.5d0,1.0d-15)
+ rhob=max((rhot-rhos)*.5d0,1.0d-15)
+ z=min((rhoa-rhob)/(rhoa+rhob),0.9999999999d0)
+ endif
+
+ z2=z*z
+
+ bd2=dexp(-0.547d0*rs)*(-0.388d0*rs+0.676*rs2)/rs2
+ bd3=dexp(-0.31d0*rs)*(-4.95d0*rs+rs2)/rs3
+
+ onepz=1.d0+z
+ onemz=1.d0-z
+ phi8=0.5d0*(onepz**f83+onemz**f83)
+
+ zp=onepz/2.d0
+ zm=onemz/2.d0
+ c45=(zp**2)*g0s(rs*zp**(-f13))+(zm**2)*g0s(rs*zm**(-f13))
+ c4=c45+(1.d0-z2)*bd2-phi8/(5.d0*alpha2*rs2)
+ c5=c45+(1.d0-z2)*bd3
+
+ bc2=-3.d0*(1-z2)*(g0f(rs)-0.5d0)/(8.d0*rs3)
+ bc4=-9.d0*c4/(64.d0*rs3)
+ bc3t=-(1-z2)*g0f(rs)*(2.d0*dsqrt(2.d0)-1)/(2.d0*dsqrt(pi)*rs3)
+ bc5t = -3.d0*c5*(3.d0-dsqrt(2.d0))/(20.d0*dsqrt(2.d0*pi)*rs3)
+
+ d0=(0.70605d0+0.12927d0*z2)*rs
+ delta2=0.073867d0*(rs**(1.5d0))
+ delta3=4*(d0**6)*bc3t+(d0**8)*bc5t;
+ delta4=4*(d0**6)*bc2+(d0**8)*bc4;
+ delta5=(d0**8)*bc3t;
+ delta6=(d0**8)*bc2;
+ delta=(delta2*(mu**2)+delta3*(mu**3)+delta4*(mu**4)+delta5*(mu**5)+delta6*(mu**6))/((1+(d0**2)*(mu**2))**4)
+
+
+! multiply by rhot to get energy density
+ e=delta*rhot
+
+ end
+
+!*****************************************************************************
+ double precision function g0s(rs)
+!*****************************************************************************
+! g"(0,rs,z=1) from Eq. 32 of
+! Paziani, Moroni, Gori-Giorgi and Bachelet, PRB 73, 155111 (2006)
+!
+! Created: 26-08-11, J. Toulouse
+!*****************************************************************************
+ implicit none
+ double precision rs
+ double precision rs2, f53, alpha2
+ parameter(f53 = 1.6666666666666667d0)
+ parameter(alpha2 = 0.2715053589826032d0)
+ rs2=rs*rs
+ g0s=(2.d0**f53)*(1.d0-0.02267d0*rs)/((5.d0*alpha2*rs2)*(1.d0+0.4319d0*rs+0.04d0*rs2))
+ end
+
diff --git a/src/dft_utils_func/ecmd_pbe_general.irp.f b/src/dft_utils_func/ecmd_pbe_general.irp.f
new file mode 100644
index 00000000..cf58092c
--- /dev/null
+++ b/src/dft_utils_func/ecmd_pbe_general.irp.f
@@ -0,0 +1,60 @@
+
+subroutine ec_md_pbe_on_top_general(mu,rho_a,rho_b,grad_rho_a,grad_rho_b,on_top,eps_c_md_on_top_PBE)
+ implicit none
+ BEGIN_DOC
+!
+! General e_cmd functional interpolating between :
+!
+! +) the large mu behaviour in cst/(\mu^3) on-top
+!
+! +) mu= 0 with the usal ec_pbe at
+!
+! Depends on : mu, the density (rho_a,rho_b), the square of the density gradient (grad_rho_a,grad_rho_b)
+!
+! the flavour of on-top densiyt (on_top) you fill in: in principle it should be the exact on-top
+!
+! The form of the functional was originally introduced in JCP, 150, 084103 1-10 (2019)
+!
+ END_DOC
+ double precision, intent(in) :: mu,rho_a,rho_b,grad_rho_a(3),grad_rho_b(3),on_top
+ double precision, intent(out) :: eps_c_md_on_top_PBE
+ double precision :: pi, e_pbe,beta,denom
+ double precision :: grad_rho_a_2,grad_rho_b_2,grad_rho_a_b
+ double precision :: rhoc,rhoo,sigmacc,sigmaco,sigmaoo,vrhoc,vrhoo,vsigmacc,vsigmaco,vsigmaoo
+ integer :: m
+
+ pi = 4.d0 * datan(1.d0)
+
+ eps_c_md_on_top_PBE = 0.d0
+ ! convertion from (alpha,beta) formalism to (closed, open) formalism for the density
+ call rho_ab_to_rho_oc(rho_a,rho_b,rhoo,rhoc)
+ if(rhoc.lt.1.d-10)then
+ return
+ else if(on_top/(rhoc**2) .lt. 1.d-6)then
+ return
+ endif
+
+ grad_rho_a_2 = 0.d0
+ grad_rho_b_2 = 0.d0
+ grad_rho_a_b = 0.d0
+ do m = 1, 3
+ grad_rho_a_2 += grad_rho_a(m)*grad_rho_a(m)
+ grad_rho_b_2 += grad_rho_b(m)*grad_rho_b(m)
+ grad_rho_a_b += grad_rho_a(m)*grad_rho_b(m)
+ enddo
+ ! same same for gradients : convertion from (alpha,beta) formalism to (closed, open) formalism
+ call grad_rho_ab_to_grad_rho_oc(grad_rho_a_2,grad_rho_b_2,grad_rho_a_b,sigmaoo,sigmacc,sigmaco)
+
+ ! usual PBE correlation energy using the density, spin polarization and density gradients for alpha/beta electrons
+ call ec_pbe_only(0.d0,rhoc,rhoo,sigmacc,sigmaco,sigmaoo,e_PBE)
+ denom = (-2.d0+sqrt(2d0))*sqrt(2.d0*pi)* on_top
+ if (dabs(denom) > 1.d-12) then
+ ! quantity of Eq. (26)
+ beta = (3.d0*e_PBE)/denom
+ eps_c_md_on_top_PBE = e_PBE/(1.d0+beta*mu**3)
+ else
+ eps_c_md_on_top_PBE =0.d0
+ endif
+ end
+
+
diff --git a/src/dft_utils_func/ecmd_pbe_on_top.irp.f b/src/dft_utils_func/ecmd_pbe_on_top.irp.f
new file mode 100644
index 00000000..fd60f267
--- /dev/null
+++ b/src/dft_utils_func/ecmd_pbe_on_top.irp.f
@@ -0,0 +1,72 @@
+
+
+subroutine ec_md_on_top_PBE_mu_corrected(mu,r,two_dm,eps_c_md_on_top_PBE)
+ implicit none
+ BEGIN_DOC
+! enter with "r(3)", and "two_dm(N_states)" which is the on-top pair density at "r" for each states
+!
+! you get out with the energy density defined in J. Chem. Phys.150, 084103 (2019); doi: 10.1063/1.508263
+!
+! by Eq. (26), which includes the correction of the on-top pair density of Eq. (29).
+ END_DOC
+ double precision, intent(in) :: mu , r(3), two_dm
+ double precision, intent(out) :: eps_c_md_on_top_PBE(N_states)
+ double precision :: two_dm_in_r, pi, e_pbe(N_states),beta(N_states),mu_correction_of_on_top
+ double precision :: aos_array(ao_num), grad_aos_array(3,ao_num)
+ double precision :: rho_a(N_states),rho_b(N_states)
+ double precision :: grad_rho_a(3,N_states),grad_rho_b(3,N_states)
+ double precision :: grad_rho_a_2(N_states),grad_rho_b_2(N_states),grad_rho_a_b(N_states)
+ double precision :: rhoc,rhoo,sigmacc,sigmaco,sigmaoo,vrhoc,vrhoo,vsigmacc,vsigmaco,vsigmaoo,on_top_corrected
+ integer :: m, istate
+
+ pi = 4.d0 * datan(1.d0)
+
+ eps_c_md_on_top_PBE = 0.d0
+ call density_and_grad_alpha_beta_and_all_aos_and_grad_aos_at_r(r,rho_a,rho_b, grad_rho_a, grad_rho_b, aos_array, grad_aos_array)
+ grad_rho_a_2 = 0.d0
+ grad_rho_b_2 = 0.d0
+ grad_rho_a_b = 0.d0
+ do istate = 1, N_states
+ do m = 1, 3
+ grad_rho_a_2(istate) += grad_rho_a(m,istate)*grad_rho_a(m,istate)
+ grad_rho_b_2(istate) += grad_rho_b(m,istate)*grad_rho_b(m,istate)
+ grad_rho_a_b(istate) += grad_rho_a(m,istate)*grad_rho_b(m,istate)
+ enddo
+ enddo
+ do istate = 1, N_states
+ ! convertion from (alpha,beta) formalism to (closed, open) formalism
+ call rho_ab_to_rho_oc(rho_a(istate),rho_b(istate),rhoo,rhoc)
+ call grad_rho_ab_to_grad_rho_oc(grad_rho_a_2(istate),grad_rho_b_2(istate),grad_rho_a_b(istate),sigmaoo,sigmacc,sigmaco)
+
+ ! usual PBE correlation energy using the density, spin polarization and density gradients for alpha/beta electrons
+ call ec_pbe_only(0.d0,rhoc,rhoo,sigmacc,sigmaco,sigmaoo,e_PBE(istate))
+
+ ! correction of the on-top pair density according to Eq. (29)
+ on_top_corrected = mu_correction_of_on_top(mu,two_dm)
+
+ ! quantity of Eq. (27) with a factor two according to the difference of normalization
+ ! between the on-top of the JCP paper and that of QP2
+ beta(istate) = (3.d0*e_PBE(istate))/( (-2.d0+sqrt(2d0))*sqrt(2.d0*pi)*2.d0* on_top_corrected)
+
+ ! quantity of Eq. (26)
+ eps_c_md_on_top_PBE(istate)=e_PBE(istate)/(1.d0+beta(istate)*mu**3)
+ enddo
+ end
+
+
+ double precision function mu_correction_of_on_top(mu,on_top)
+ implicit none
+ BEGIN_DOC
+! mu-based correction to the on-top pair density provided by the assymptotic expansion of
+!
+! P. Gori-Giorgi and A. Savin, Phys. Rev. A73, 032506 (2006)
+!
+! This is used in J. Chem. Phys.150, 084103 (2019); Eq. (29).
+ END_DOC
+ double precision, intent(in) :: mu,on_top
+ double precision :: pi
+ pi = 4.d0 * datan(1.d0)
+ mu_correction_of_on_top = on_top / ( 1.d0 + 2.d0/(dsqrt(pi)*mu) )
+ mu_correction_of_on_top = max(mu_correction_of_on_top ,1.d-15)
+ end
+
diff --git a/src/dft_utils_func/ecmd_pbe_ueg.irp.f b/src/dft_utils_func/ecmd_pbe_ueg.irp.f
new file mode 100644
index 00000000..8165aa72
--- /dev/null
+++ b/src/dft_utils_func/ecmd_pbe_ueg.irp.f
@@ -0,0 +1,194 @@
+
+subroutine ecmd_pbe_ueg_at_r(mu,r,eps_c_md_PBE)
+ implicit none
+ BEGIN_DOC
+! provides the integrand of Eq. (13) of Phys.Chem.Lett.2019, 10, 2931 2937
+!
+! !!! WARNING !!! This is the total integrand of Eq. (13), which is e_cmd * n
+!
+! such a function is based on the exact behaviour of the Ecmd at large mu
+!
+! but with the exact on-top estimated with that of the UEG
+!
+! You enter with r(3), you get out with eps_c_md_PBE(1:N_states)
+ END_DOC
+ double precision, intent(in) :: mu , r(3)
+ double precision, intent(out) :: eps_c_md_PBE(N_states)
+ double precision :: pi, e_PBE, beta
+ double precision :: aos_array(ao_num), grad_aos_array(3,ao_num)
+ double precision :: rho_a(N_states),rho_b(N_states)
+ double precision :: grad_rho_a(3,N_states),grad_rho_b(3,N_states)
+ double precision :: grad_rho_a_2(N_states),grad_rho_b_2(N_states),grad_rho_a_b(N_states)
+ double precision :: rhoc,rhoo,sigmacc,sigmaco,sigmaoo,vrhoc,vrhoo,vsigmacc,vsigmaco,vsigmaoo
+ double precision :: g0_UEG_mu_inf, denom
+ integer :: m, istate
+
+ pi = 4.d0 * datan(1.d0)
+
+ eps_c_md_PBE = 0.d0
+ call density_and_grad_alpha_beta_and_all_aos_and_grad_aos_at_r(r,rho_a,rho_b, grad_rho_a, grad_rho_b, aos_array, grad_aos_array)
+ grad_rho_a_2 = 0.d0
+ grad_rho_b_2 = 0.d0
+ grad_rho_a_b = 0.d0
+ do istate = 1, N_states
+ do m = 1, 3
+ grad_rho_a_2(istate) += grad_rho_a(m,istate)*grad_rho_a(m,istate)
+ grad_rho_b_2(istate) += grad_rho_b(m,istate)*grad_rho_b(m,istate)
+ grad_rho_a_b(istate) += grad_rho_a(m,istate)*grad_rho_b(m,istate)
+ enddo
+ enddo
+ do istate = 1, N_states
+ ! convertion from (alpha,beta) formalism to (closed, open) formalism
+ call rho_ab_to_rho_oc(rho_a(istate),rho_b(istate),rhoo,rhoc)
+ call grad_rho_ab_to_grad_rho_oc(grad_rho_a_2(istate),grad_rho_b_2(istate),grad_rho_a_b(istate),sigmaoo,sigmacc,sigmaco)
+ call ec_pbe_only(0.d0,rhoc,rhoo,sigmacc,sigmaco,sigmaoo,e_PBE)
+
+ if(mu == 0.d0) then
+ eps_c_md_PBE(istate)=e_PBE
+ else
+! note: the on-top pair density is (1-zeta^2) rhoc^2 g0 = 4 rhoa * rhob * g0
+ denom = (-2.d0+sqrt(2d0))*sqrt(2.d0*pi) * 4.d0*rho_a(istate)*rho_b(istate)*g0_UEG_mu_inf(rho_a(istate),rho_b(istate))
+ if (dabs(denom) > 1.d-12) then
+ beta = (3.d0*e_PBE)/denom
+ eps_c_md_PBE(istate)=e_PBE/(1.d0+beta*mu**3)
+ else
+ eps_c_md_PBE(istate)=0.d0
+ endif
+ endif
+ enddo
+ end
+
+
+
+subroutine eps_c_md_PBE_from_density(mu,rho_a,rho_b, grad_rho_a, grad_rho_b,eps_c_md_PBE) ! EG
+ implicit none
+ BEGIN_DOC
+! provides the integrand of Eq. (13) of Phys.Chem.Lett.2019, 10, 2931 2937
+!
+! !!! WARNING !!! This is the total integrand of Eq. (13), which is e_cmd * n
+!
+! such a function is based on the exact behaviour of the Ecmd at large mu
+!
+! but with the exact on-top estimated with that of the UEG
+!
+! You enter with the alpha/beta density and density gradients
+!
+! You get out with eps_c_md_PBE(1:N_states)
+ END_DOC
+ double precision, intent(in) :: mu(N_states) , rho_a(N_states),rho_b(N_states), grad_rho_a(3,N_states),grad_rho_b(3,N_states)
+ double precision, intent(out) :: eps_c_md_PBE(N_states)
+ double precision :: pi, e_PBE, beta
+ double precision :: aos_array(ao_num), grad_aos_array(3,ao_num)
+ double precision :: grad_rho_a_2(N_states),grad_rho_b_2(N_states),grad_rho_a_b(N_states)
+ double precision :: rhoc,rhoo,sigmacc,sigmaco,sigmaoo,vrhoc,vrhoo,vsigmacc,vsigmaco,vsigmaoo
+ double precision :: g0_UEG_mu_inf, denom
+ integer :: m, istate
+
+ pi = 4.d0 * datan(1.d0)
+
+ eps_c_md_PBE = 0.d0
+ grad_rho_a_2 = 0.d0
+ grad_rho_b_2 = 0.d0
+ grad_rho_a_b = 0.d0
+ do istate = 1, N_states
+ do m = 1, 3
+ grad_rho_a_2(istate) += grad_rho_a(m,istate)*grad_rho_a(m,istate)
+ grad_rho_b_2(istate) += grad_rho_b(m,istate)*grad_rho_b(m,istate)
+ grad_rho_a_b(istate) += grad_rho_a(m,istate)*grad_rho_b(m,istate)
+ enddo
+ enddo
+ do istate = 1, N_states
+ ! convertion from (alpha,beta) formalism to (closed, open) formalism
+ call rho_ab_to_rho_oc(rho_a(istate),rho_b(istate),rhoo,rhoc)
+ call grad_rho_ab_to_grad_rho_oc(grad_rho_a_2(istate),grad_rho_b_2(istate),grad_rho_a_b(istate),sigmaoo,sigmacc,sigmaco)
+ call ec_pbe_only(0.d0,rhoc,rhoo,sigmacc,sigmaco,sigmaoo,e_PBE)
+
+ if(mu(istate) == 0.d0) then
+ eps_c_md_PBE(istate)=e_PBE
+ else
+! note: the on-top pair density is (1-zeta^2) rhoc^2 g0 = 4 rhoa * rhob * g0
+ denom = (-2.d0+sqrt(2d0))*sqrt(2.d0*pi) * 4.d0*rho_a(istate)*rho_b(istate)*g0_UEG_mu_inf(rho_a(istate),rho_b(istate))
+ if (dabs(denom) > 1.d-12) then
+ beta = (3.d0*e_PBE)/denom
+ eps_c_md_PBE(istate)=e_PBE/(1.d0+beta*mu(istate)**3)
+ else
+ eps_c_md_PBE(istate)=0.d0
+ endif
+ endif
+ enddo
+ end
+
+
+
+
+
+subroutine eps_c_md_PBE_at_grid_pt(mu,i_point,eps_c_md_PBE)
+ implicit none
+ BEGIN_DOC
+! provides the integrand of Eq. (13) of Phys.Chem.Lett.2019, 10, 2931 2937
+!
+! !!! WARNING !!! This is the total integrand of Eq. (13), which is e_cmd * n
+!
+! such a function is based on the exact behaviour of the Ecmd at large mu
+!
+! but with the exact on-top estimated with that of the UEG
+!
+! You enter with the alpha/beta density and density gradients
+!
+! You get out with eps_c_md_PBE(1:N_states)
+ END_DOC
+ double precision, intent(in) :: mu
+ double precision, intent(out) :: eps_c_md_PBE(N_states)
+ integer, intent(in) :: i_point
+ double precision :: two_dm, pi, e_pbe,beta,mu_correction_of_on_top
+ double precision :: grad_rho_a(3),grad_rho_b(3)
+ double precision :: grad_rho_a_2,grad_rho_b_2,grad_rho_a_b
+ double precision :: rhoc,rhoo,ec_pbe_88
+ double precision :: delta,two_dm_corr,rho_a,rho_b
+ double precision :: grad_rho_2,denom,g0_UEG_mu_inf
+ double precision :: sigmacc,sigmaco,sigmaoo
+ integer :: m, istate
+
+ pi = 4.d0 * datan(1.d0)
+
+ eps_c_md_PBE = 0.d0
+ do istate = 1, N_states
+ ! total and spin density
+ rhoc = one_e_dm_and_grad_alpha_in_r(4,i_point,istate) + one_e_dm_and_grad_beta_in_r(4,i_point,istate)
+ rhoo = one_e_dm_and_grad_alpha_in_r(4,i_point,istate) - one_e_dm_and_grad_beta_in_r(4,i_point,istate)
+ ! gradients of the effective spin density
+ grad_rho_a_2 = 0.D0
+ grad_rho_b_2 = 0.D0
+ grad_rho_a_b = 0.D0
+ do m = 1, 3
+ grad_rho_a_2 += one_e_dm_and_grad_alpha_in_r(m,i_point,istate)**2.d0
+ grad_rho_b_2 += one_e_dm_and_grad_beta_in_r(m,i_point,istate) **2.d0
+ grad_rho_a_b += one_e_dm_and_grad_alpha_in_r(m,i_point,istate) * one_e_dm_and_grad_beta_in_r(m,i_point,istate)
+ enddo
+ sigmacc = grad_rho_a_2 + grad_rho_b_2 + 2.d0 * grad_rho_a_b
+ sigmaco = 0.d0
+ sigmaoo = 0.d0
+ rho_a = one_e_dm_and_grad_alpha_in_r(4,i_point,istate)
+ rho_b = one_e_dm_and_grad_beta_in_r(4,i_point,istate)
+
+ call ec_pbe_only(0.d0,rhoc,rhoo,sigmacc,sigmaco,sigmaoo,e_PBE)
+ if(e_PBE.gt.0.d0)then
+ print*,'PBE gt 0 with regular dens'
+ endif
+ if(mu == 0.d0) then
+ eps_c_md_PBE(istate)=e_PBE
+ else
+! note: the on-top pair density is (1-zeta^2) rhoc^2 g0 = 4 rhoa * rhob * g0
+ denom = (-2.d0+dsqrt(2d0))*sqrt(2.d0*pi) * 4.d0*rho_a*rho_b*g0_UEG_mu_inf(rho_a,rho_b)
+ if (dabs(denom) > 1.d-12) then
+ beta = (3.d0*e_PBE)/denom
+ ! Ecmd functional with the UEG ontop pair density when mu -> infty
+ ! and the usual PBE correlation energy when mu = 0
+ eps_c_md_PBE(istate)=e_PBE/(1.d0+beta*mu**3)
+ else
+ eps_c_md_PBE(istate)=0.d0
+ endif
+ endif
+ enddo
+end
+
diff --git a/src/dft_utils_func/garbage_func.irp.f b/src/dft_utils_func/garbage_func.irp.f
new file mode 100644
index 00000000..d104a69f
--- /dev/null
+++ b/src/dft_utils_func/garbage_func.irp.f
@@ -0,0 +1,264 @@
+
+subroutine give_all_stuffs_in_r_for_lyp_88(r,rho,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho_2)
+ implicit none
+ double precision, intent(in) :: r(3)
+ double precision, intent(out) :: rho_a(N_states),rho_b(N_states),grad_rho_a_2(N_states),grad_rho_b_2(N_states),grad_rho_2(N_states),rho(N_states)
+ double precision :: grad_rho_a(3,N_states),grad_rho_b(3,N_states),grad_rho_a_b(N_states)
+ double precision :: grad_aos_array(3,ao_num),aos_array(ao_num)
+
+ call density_and_grad_alpha_beta_and_all_aos_and_grad_aos_at_r(r,rho_a,rho_b, grad_rho_a, grad_rho_b, aos_array, grad_aos_array)
+ integer :: i,istate
+ rho = rho_a + rho_b
+ grad_rho_a_2 = 0.d0
+ grad_rho_b_2 = 0.d0
+ grad_rho_a_b = 0.d0
+ do istate = 1, N_states
+ do i = 1, 3
+ grad_rho_a_2(istate) += grad_rho_a(i,istate) * grad_rho_a(i,istate)
+ grad_rho_b_2(istate) += grad_rho_b(i,istate) * grad_rho_b(i,istate)
+ grad_rho_a_b(istate) += grad_rho_a(i,istate) * grad_rho_b(i,istate)
+ enddo
+ enddo
+ grad_rho_2 = grad_rho_a_2 + grad_rho_b_2 + 2.d0 * grad_rho_a_b
+
+end
+
+
+double precision function ec_lyp_88(rho,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho_2)
+
+ implicit none
+
+ BEGIN_DOC
+! LYP functional of the Lee, Yan, Parr, Phys. Rev B 1988, Vol 37, page 785.
+! The expression used is the one by Miehlich, Savin, Stoll, Preuss, CPL, 1989 which gets rid of the laplacian of the density
+ END_DOC
+
+ include 'constants.include.F'
+
+! Input variables
+ double precision, intent(in) :: rho,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho_2
+! Local variables
+ double precision :: a,b,c,d,c_f,omega,delta
+ double precision :: rho_13,rho_inv_13,rho_83,rho_113,rho_inv_113,denom
+ double precision :: thr,huge_num,rho_inv
+ double precision :: cst_2_113,cst_8_3,rho_2,rho_a_2,rho_b_2
+ double precision :: tmp1,tmp2,tmp3,tmp4
+ double precision :: big1,big2,big3
+
+
+! Constants of the LYP correlation functional
+
+ a = 0.04918d0
+ b = 0.132d0
+ c = 0.2533d0
+ d = 0.349d0
+
+ ec_lyp_88 = 0.d0
+
+ thr = 1d-15
+ huge_num = 1.d0/thr
+ if(dabs(rho_a).lt.thr)then
+ return
+ endif
+
+ if(dabs(rho_b).lt.thr)then
+ return
+ endif
+
+ if(rho.lt.0.d0)then
+ print*,'pb !! rho.lt.0.d0'
+ stop
+ endif
+
+ rho_13 = rho**(1.d0/3.d0)
+ rho_113 = rho**(11.d0/3.d0)
+
+ if(dabs(rho_13) < thr) then
+ rho_inv_13 = huge_num
+ else
+ rho_inv_13 = 1.d0/rho_13
+ endif
+
+ if (dabs(rho_113) < thr) then
+ rho_inv_113 = huge_num
+ else
+ rho_inv_113 = 1.d0/rho_113
+ endif
+
+ if (dabs(rho) < thr) then
+ rho_inv = huge_num
+ else
+ rho_inv = 1.d0/rho
+ endif
+
+! Useful quantities to predefine
+
+ denom = 1d0/(1d0 + d*rho_inv_13)
+ omega = rho_inv_113*exp(-c*rho_inv_13)*denom
+ delta = c*rho_inv_13 + d*rho_inv_13*denom
+ c_f = 0.3d0*(3.d0*pi*pi)**(2.d0/3.d0)
+
+ rho_2 = rho *rho
+ rho_a_2 = rho_a*rho_a
+ rho_b_2 = rho_b*rho_b
+
+ cst_2_113 = 2.d0**(11.d0/3.d0)
+ cst_8_3 = 8.d0/3.d0
+
+ ! first term in the equation (2) of Preuss CPL, 1989
+
+ big1 = 4.d0*denom*rho_a*rho_b*rho_inv
+
+ tmp1 = cst_2_113*c_f*(rho_a**cst_8_3 + rho_b**cst_8_3)
+ tmp2 = (47.d0/18.d0 - 7.d0/18.d0*delta)*grad_rho_2
+ tmp3 = - (5d0/2d0 - 1.d0/18d0*delta)*(grad_rho_a_2 + grad_rho_b_2)
+ tmp4 = - (delta - 11d0)/9d0*(rho_a*rho_inv*grad_rho_a_2 + rho_b*rho_inv*grad_rho_b_2)
+ big2 = rho_a*rho_b*(tmp1 + tmp2 + tmp3 + tmp4)
+
+ tmp1 = -2d0/3d0*rho_2*grad_rho_2
+ tmp2 = grad_rho_b_2*(2d0/3d0*rho_2 - rho_a_2)
+ tmp3 = grad_rho_a_2*(2d0/3d0*rho_2 - rho_b_2)
+ big3 = tmp1 + tmp2 + tmp3
+
+ ec_lyp_88 = -a*big1 -a*b*omega*big2 -a*b*omega*big3
+
+end
+
+double precision function ec_lyp2(RhoA,RhoB,GA,GB,GAB)
+ include 'constants.include.F'
+ implicit none
+ double precision, intent(in) :: RhoA,RhoB,GA,GB,GAB
+ double precision :: Tol,caa,cab,cac,cad,cae,RA,RB,comega,cdelta,cLaa,cLbb,cLab,E
+ ec_lyp2 = 0.d0
+ Tol=1D-14
+ E=2.718281828459045D0
+ caa=0.04918D0
+ cab=0.132D0
+ cac=0.2533D0
+ cad=0.349D0
+ cae=(2D0**(11D0/3D0))*((3D0/10D0)*((3D0*(Pi**2D0))**(2D0/3D0)))
+
+
+ RA = MAX(RhoA,0D0)
+ RB = MAX(RhoB,0D0)
+ IF ((RA.gt.Tol).OR.(RB.gt.Tol)) THEN
+ IF ((RA.gt.Tol).AND.(RB.gt.Tol)) THEN
+ comega = 1D0/(E**(cac/(RA+RB)**(1D0/3D0))*(RA+RB)**(10D0/3D0)*(cad+(RA+RB)**(1D0/3D0)))
+ cdelta = (cac+cad+(cac*cad)/(RA+RB)**(1D0/3D0))/(cad+(RA+RB)**(1D0/3D0))
+ cLaa = (cab*comega*RB*(RA-3D0*cdelta*RA-9D0*RB-((-11D0+cdelta)*RA**2D0)/(RA+RB)))/9D0
+ cLbb = (cab*comega*RA*(-9D0*RA+(RB*(RA-3D0*cdelta*RA-4D0*(-3D0+cdelta)*RB))/(RA+RB)))/9D0
+ cLab = cab*comega*(((47D0-7D0*cdelta)*RA*RB)/9D0-(4D0*(RA+RB)**2D0)/3D0)
+ ec_lyp2 = -(caa*(cLaa*GA+cLab*GAB+cLbb*GB+cab*cae*comega*RA*RB*(RA**(8D0/3D0)+RB**(8D0/3D0))+(4D0*RA*RB)/(RA+RB+cad*(RA+RB)**(2D0/3D0))))
+ endif
+ endif
+end
+
+double precision function ec_scan(rho_a,rho_b,tau,grad_rho_2)
+ include 'constants.include.F'
+ implicit none
+ double precision, intent(in) :: rho_a,rho_b,tau,grad_rho_2
+ double precision :: cst_13,cst_23,cst_43,cst_53,rho_inv,cst_18,cst_3pi2
+ double precision :: thr,nup,ndo,xi,s,spin_d,drho,drho2,rho,inv_1alph,e_c_lsda1,h0
+ double precision :: rs,t_w,t_unif,ds_xi,alpha,fc_alpha,step_f,cst_1alph,beta_inf
+ double precision :: c_1c,c_2c,d_c,e_c_ldsa1,h1,phi,t,beta_rs,gama,a,w_1,g_at2,phi_3,e_c_1
+ double precision :: b_1c,b_2c,b_3c,dx_xi,gc_xi,e_c_lsda0,w_0,g_inf,cx_xi,x_inf,f0,e_c_0
+ thr = 1.d-12
+ nup = max(rho_a,thr)
+ ndo = max(rho_b,thr)
+ rho = nup + ndo
+ ec_scan = 0.d0
+ if((rho).lt.thr)return
+ ! constants ...
+ rho_inv = 1.d0/rho
+ cst_13 = 1.d0/3.d0
+ cst_23 = 2.d0 * cst_13
+ cst_43 = 4.d0 * cst_13
+ cst_53 = 5.d0 * cst_13
+ cst_18 = 1.d0/8.d0
+ cst_3pi2 = 3.d0 * pi*pi
+ drho2 = max(grad_rho_2,thr)
+ drho = dsqrt(drho2)
+ if((nup-ndo).gt.0.d0)then
+ spin_d = max(nup-ndo,thr)
+ else
+ spin_d = min(nup-ndo,-thr)
+ endif
+ c_1c = 0.64d0
+ c_2c = 1.5d0
+ d_c = 0.7d0
+ b_1c = 0.0285764d0
+ b_2c = 0.0889d0
+ b_3c = 0.125541d0
+ gama = 0.031091d0
+ ! correlation energy lsda1
+ call ec_only_lda_sr(0.d0,nup,ndo,e_c_lsda1)
+
+ ! correlation energy per particle
+ e_c_lsda1 = e_c_lsda1/rho
+ xi = spin_d/rho
+ rs = (cst_43 * pi * rho)**(-cst_13)
+ s = drho/( 2.d0 * cst_3pi2**(cst_13) * rho**cst_43 )
+ t_w = drho2 * cst_18 * rho_inv
+ ds_xi = 0.5d0 * ( (1.d0+xi)**cst_53 + (1.d0 - xi)**cst_53)
+ t_unif = 0.3d0 * (cst_3pi2)**cst_23 * rho**cst_53*ds_xi
+ t_unif = max(t_unif,thr)
+ alpha = (tau - t_w)/t_unif
+ cst_1alph= 1.d0 - alpha
+ if(cst_1alph.gt.0.d0)then
+ cst_1alph= max(cst_1alph,thr)
+ else
+ cst_1alph= min(cst_1alph,-thr)
+ endif
+ inv_1alph= 1.d0/cst_1alph
+ phi = 0.5d0 * ( (1.d0+xi)**cst_23 + (1.d0 - xi)**cst_23)
+ phi_3 = phi*phi*phi
+ t = (cst_3pi2/16.d0)**cst_13 * s / (phi * rs**0.5d0)
+ w_1 = dexp(-e_c_lsda1/(gama * phi_3)) - 1.d0
+ a = beta_rs(rs) /(gama * w_1)
+ g_at2 = 1.d0/(1.d0 + 4.d0 * a*t*t)**0.25d0
+ h1 = gama * phi_3 * dlog(1.d0 + w_1 * (1.d0 - g_at2))
+ ! interpolation function
+
+ if(cst_1alph.gt.0.d0)then
+ fc_alpha = dexp(-c_1c * alpha * inv_1alph)
+ else
+ fc_alpha = - d_c * dexp(c_2c * inv_1alph)
+ endif
+ ! first part of the correlation energy
+ e_c_1 = e_c_lsda1 + h1
+
+ dx_xi = 0.5d0 * ( (1.d0+xi)**cst_43 + (1.d0 - xi)**cst_43)
+ gc_xi = (1.d0 - 2.3631d0 * (dx_xi - 1.d0) ) * (1.d0 - xi**12.d0)
+ e_c_lsda0= - b_1c / (1.d0 + b_2c * rs**0.5d0 + b_3c * rs)
+ w_0 = dexp(-e_c_lsda0/b_1c) - 1.d0
+ beta_inf = 0.066725d0 * 0.1d0 / 0.1778d0
+ cx_xi = -3.d0/(4.d0*pi) * (9.d0 * pi/4.d0)**cst_13 * dx_xi
+
+ x_inf = 0.128026d0
+ f0 = -0.9d0
+ g_inf = 1.d0/(1.d0 + 4.d0 * x_inf * s*s)**0.25d0
+
+ h0 = b_1c * dlog(1.d0 + w_0 * (1.d0 - g_inf))
+ e_c_0 = (e_c_lsda0 + h0) * gc_xi
+
+ ec_scan = e_c_1 + fc_alpha * (e_c_0 - e_c_1)
+end
+
+
+double precision function beta_rs(rs)
+ implicit none
+ double precision, intent(in) ::rs
+ beta_rs = 0.066725d0 * (1.d0 + 0.1d0 * rs)/(1.d0 + 0.1778d0 * rs)
+
+end
+
+
+double precision function step_f(x)
+ implicit none
+ double precision, intent(in) :: x
+ if(x.lt.0.d0)then
+ step_f = 0.d0
+ else
+ step_f = 1.d0
+ endif
+end
diff --git a/src/dft_utils_func/on_top_from_ueg.irp.f b/src/dft_utils_func/on_top_from_ueg.irp.f
new file mode 100644
index 00000000..70560a7a
--- /dev/null
+++ b/src/dft_utils_func/on_top_from_ueg.irp.f
@@ -0,0 +1,121 @@
+!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
+double precision function correction_to_on_top_from_UEG(mu,r,istate)
+ implicit none
+ integer, intent(in) :: istate
+ double precision, intent(in) :: mu,r(3)
+ double precision :: rho_a(N_states),rho_b(N_states)
+ double precision :: g0_UEG_mu_inf, g0_UEG_mu
+ call dm_dft_alpha_beta_at_r(r,rho_a,rho_b)
+
+ correction_to_on_top_from_UEG = g0_UEG_mu_inf(rho_a(istate),rho_b(istate)) / g0_UEG_mu(mu,rho_a(istate),rho_b(istate))
+
+end
+
+
+
+
+double precision function g0_UEG_mu_inf(rho_a,rho_b)
+ BEGIN_DOC
+! Pair distribution function g0(n_alpha,n_beta) of the Colombic UEG
+!
+! Taken from Eq. (46) P. Gori-Giorgi and A. Savin, Phys. Rev. A 73, 032506 (2006).
+ END_DOC
+ implicit none
+ double precision, intent(in) :: rho_a,rho_b
+ double precision :: rho,pi,x
+ double precision :: B, C, D, E, d2, rs, ahd
+ rho = rho_a+rho_b
+ pi = 4d0 * datan(1d0)
+ ahd = -0.36583d0
+ d2 = 0.7524d0
+ B = -2d0 * ahd - d2
+ C = 0.08193d0
+ D = -0.01277d0
+ E = 0.001859d0
+ if (dabs(rho) > 1.d-12) then
+ rs = (3d0 / (4d0*pi*rho))**(1d0/3d0) ! JT: serious bug fixed 20/03/19
+ x = -d2*rs
+ g0_UEG_mu_inf= 0.5d0 * (1d0- B*rs + C*rs**2 + D*rs**3 + E*rs**4)*exp(x)
+ else
+ g0_UEG_mu_inf= 0.d0
+ endif
+
+end
+
+
+
+double precision function g0_UEG_mu(mu,rho_a,rho_b)
+ implicit none
+ BEGIN_DOC
+! Pair distribution function g0(n_alpha,n_beta) of the UEG interacting with the long range interaction erf(mu r12)/r12
+!
+! Taken from P. Gori-Giorgi and A. Savin, Phys. Rev. A 73, 032506 (2006).
+ END_DOC
+ double precision, intent(in) :: rho_a,rho_b,mu
+ double precision :: zeta,pi,rho,x,alpha
+ double precision :: B, C, D, E, d2, rs, ahd, h_func, kf
+ pi = 4d0 * datan(1d0)
+ rho = rho_a+rho_b
+ alpha = (4d0/(9d0*pi))**(1d0/3d0)
+ ahd = -0.36583d0
+ d2 = 0.7524d0
+ B = -2d0 * ahd - d2
+ C = 0.08193d0
+ D = -0.01277d0
+ E = 0.001859d0
+ rs = (3d0 / (4d0*pi*rho))**(1d0/3d0) ! JT: serious bug fixed 20/03/19
+ kf = (alpha*rs)**(-1d0)
+ zeta = mu / kf
+ x = -d2*rs*h_func(zeta)/ahd
+ g0_UEG_mu = (exp(x)/2d0) * (1d0- B*(h_func(zeta)/ahd)*rs + C*((h_func(zeta)**2d0)/(ahd**2d0))*(rs**2d0) + D*((h_func(zeta)**3d0)/(ahd**3d0))*(rs**3d0) + E*((h_func(zeta)**4d0)/(ahd**4d0))*(rs**4d0) )
+
+end
+
+
+
+double precision function h_func(zeta)
+ implicit none
+ double precision, intent(in) :: zeta
+ double precision :: pi
+ double precision :: a1, a2, b1, b2, b3, ahd, alpha
+ pi = 4d0 * datan(1d0)
+ ahd = -0.36583d0
+ alpha = (4d0/(9d0*pi))**(1d0/3d0)
+ a1 = -(6d0*alpha/pi)*(1d0-log(2d0))
+ b1 = 1.4919d0
+ b3 = 1.91528d0
+ a2 = ahd * b3
+ b2 = (a1 - (b3*alpha/sqrt(pi)))/ahd
+
+ h_func = (a1*zeta**2d0 + a2*zeta**3d0) / (1d0 + b1*zeta + b2*zeta**2d0 + b3*zeta**3d0)
+end
+
+
+!-------------------------------------------------------------------------------------------------------------------------------------------
+ subroutine g0_dg0(rho, rho_a, rho_b, g0, dg0drho)
+
+ implicit none
+ BEGIN_DOC
+ ! Give the on-top pair distribution function g0 and its derivative according to rho dg0drho
+ END_DOC
+
+ double precision, intent (in) :: rho, rho_a, rho_b
+ double precision, intent (out) :: g0, dg0drho
+ double precision :: pi
+ double precision :: g0_UEG_mu_inf, dg0drs
+ double precision :: C1, F1, D1, E1, B1, rs
+
+ pi = dacos(-1.d0)
+ C1 = 0.0819306d0
+ F1 = 0.752411d0
+ D1 = -0.0127713d0
+ E1 = 0.00185898d0
+ B1 = 0.7317d0 - F1
+ rs = (3.d0 / (4.d0*pi*rho))**(1.d0/3.d0)
+
+ g0 = g0_UEG_mu_inf(rho_a, rho_b)
+ dg0drs = 0.5d0*((-B1 + 2.d0*C1*rs + 3.d0*D1*rs**2 + 4.d0*E1*rs**3)-F1*(1.d0 - B1*rs + C1*rs**2 + D1*rs**3 + E1*rs**4))*exp(-F1*rs)
+ dg0drho = -((6.d0*dsqrt(pi)*rho**2)**(-2.d0/3.d0))*dg0drs
+
+ end subroutine g0_dg0
+
diff --git a/src/dft_utils_one_e/rho_ab_to_rho_tot.irp.f b/src/dft_utils_func/rho_ab_to_rho_tot.irp.f
similarity index 68%
rename from src/dft_utils_one_e/rho_ab_to_rho_tot.irp.f
rename to src/dft_utils_func/rho_ab_to_rho_tot.irp.f
index 272a49bb..919543fe 100644
--- a/src/dft_utils_one_e/rho_ab_to_rho_tot.irp.f
+++ b/src/dft_utils_func/rho_ab_to_rho_tot.irp.f
@@ -1,5 +1,10 @@
subroutine rho_ab_to_rho_oc(rho_a,rho_b,rho_o,rho_c)
implicit none
+ BEGIN_DOC
+! convert rho_alpha, rho_beta to rho_c, rho_o
+!
+! rho_c = total density, rho_o spin density
+ END_DOC
double precision, intent(in) :: rho_a,rho_b
double precision, intent(out) :: rho_o,rho_c
rho_c=rho_a+rho_b
@@ -8,6 +13,11 @@ end
subroutine rho_oc_to_rho_ab(rho_o,rho_c,rho_a,rho_b)
implicit none
+ BEGIN_DOC
+! convert rho_c, rho_o to rho_alpha, rho_beta
+!
+! rho_c = total density, rho_o spin density
+ END_DOC
double precision, intent(in) :: rho_o,rho_c
double precision, intent(out) :: rho_a,rho_b
rho_a= 0.5d0*(rho_c+rho_o)
@@ -18,6 +28,13 @@ end
subroutine grad_rho_ab_to_grad_rho_oc(grad_rho_a_2,grad_rho_b_2,grad_rho_a_b,grad_rho_o_2,grad_rho_c_2,grad_rho_o_c)
implicit none
+ BEGIN_DOC
+! convert (grad_rho_a_2, grad_rho_b_2, grad_rho_a.grad_rho_b, )
+!
+! to (grad_rho_c_2, grad_rho_o_2, grad_rho_o.grad_rho_c)
+!
+! rho_c = total density, rho_o spin density
+ END_DOC
double precision, intent(in) :: grad_rho_a_2,grad_rho_b_2,grad_rho_a_b
double precision, intent(out) :: grad_rho_o_2,grad_rho_c_2,grad_rho_o_c
grad_rho_c_2 = grad_rho_a_2 + grad_rho_b_2 + 2d0*grad_rho_a_b
@@ -28,6 +45,11 @@ end
subroutine v_rho_ab_to_v_rho_oc(v_rho_a,v_rho_b,v_rho_o,v_rho_c)
+ BEGIN_DOC
+! convert v_rho_alpha, v_rho_beta to v_rho_c, v_rho_o
+!
+! rho_c = total density, rho_o spin density
+ END_DOC
implicit none
double precision, intent(in) :: v_rho_a,v_rho_b
double precision, intent(out) :: v_rho_o,v_rho_c
@@ -37,6 +59,11 @@ end
subroutine v_rho_oc_to_v_rho_ab(v_rho_o,v_rho_c,v_rho_a,v_rho_b)
implicit none
+ BEGIN_DOC
+! convert v_rho_alpha, v_rho_beta to v_rho_c, v_rho_o
+!
+! rho_c = total density, rho_o spin density
+ END_DOC
double precision, intent(in) :: v_rho_o,v_rho_c
double precision, intent(out) :: v_rho_a,v_rho_b
v_rho_a = v_rho_c + v_rho_o
@@ -47,6 +74,13 @@ end
subroutine v_grad_rho_oc_to_v_grad_rho_ab(v_grad_rho_o_2,v_grad_rho_c_2,v_grad_rho_o_c,v_grad_rho_a_2,v_grad_rho_b_2,v_grad_rho_a_b)
implicit none
+ BEGIN_DOC
+! convert (v_grad_rho_c_2, v_grad_rho_o_2, v_grad_rho_o.grad_rho_c)
+!
+! to (v_grad_rho_a_2, v_grad_rho_b_2, v_grad_rho_a.grad_rho_b)
+!
+! rho_c = total density, rho_o spin density
+ END_DOC
double precision, intent(in) :: v_grad_rho_o_2,v_grad_rho_c_2,v_grad_rho_o_c
double precision, intent(out) :: v_grad_rho_a_2,v_grad_rho_b_2,v_grad_rho_a_b
v_grad_rho_a_2 = v_grad_rho_o_2 + v_grad_rho_c_2 + v_grad_rho_o_c
diff --git a/src/dft_utils_one_e/exc_sr_lda.irp.f b/src/dft_utils_func/routines_exc_sr_lda.irp.f
similarity index 99%
rename from src/dft_utils_one_e/exc_sr_lda.irp.f
rename to src/dft_utils_func/routines_exc_sr_lda.irp.f
index d64d826d..ea1dcd69 100644
--- a/src/dft_utils_one_e/exc_sr_lda.irp.f
+++ b/src/dft_utils_func/routines_exc_sr_lda.irp.f
@@ -138,6 +138,8 @@ subroutine ex_lda_sr(mu,rho_a,rho_b,ex,vx_a,vx_b)
!Density and kF
rho_a_2=rho_a*2.D0
akf = ckf*(rho_a_2**f13)
+ ! Avoid division by zero
+ if (akf == 0.d0) akf = 1.d-20
a = mu/(z2*akf)
a2 = a*a
a3 = a2*a
@@ -169,6 +171,7 @@ subroutine ex_lda_sr(mu,rho_a,rho_b,ex,vx_a,vx_b)
!Density and kF
rho_b_2= rho_b * 2.d0
akf = ckf*(rho_b_2**f13)
+ if (akf == 0.d0) akf = 1.d-20
a = mu/(z2*akf)
a2 = a*a
a3 = a2*a
diff --git a/src/dft_utils_one_e/exc_sr_pbe.irp.f b/src/dft_utils_func/routines_exc_sr_pbe.irp.f
similarity index 96%
rename from src/dft_utils_one_e/exc_sr_pbe.irp.f
rename to src/dft_utils_func/routines_exc_sr_pbe.irp.f
index 4188ebc6..fe4cb40e 100644
--- a/src/dft_utils_one_e/exc_sr_pbe.irp.f
+++ b/src/dft_utils_func/routines_exc_sr_pbe.irp.f
@@ -189,16 +189,27 @@ end
subroutine ex_pbe_sr(mu,rho_a,rho_b,grd_rho_a_2,grd_rho_b_2,grd_rho_a_b,ex,vx_rho_a,vx_rho_b,vx_grd_rho_a_2,vx_grd_rho_b_2,vx_grd_rho_a_b)
BEGIN_DOC
!mu = range separation parameter
+!
!rho_a = density alpha
+!
!rho_b = density beta
+!
!grd_rho_a_2 = (gradient rho_a)^2
+!
!grd_rho_b_2 = (gradient rho_b)^2
+!
!grd_rho_a_b = (gradient rho_a).(gradient rho_b)
+!
!ex = exchange energy density at the density and corresponding gradients of the density
+!
!vx_rho_a = d ex / d rho_a
+!
!vx_rho_b = d ex / d rho_b
+!
!vx_grd_rho_a_2 = d ex / d grd_rho_a_2
+!
!vx_grd_rho_b_2 = d ex / d grd_rho_b_2
+!
!vx_grd_rho_a_b = d ex / d grd_rho_a_b
END_DOC
@@ -313,10 +324,15 @@ END_DOC
subroutine ex_pbe_sr_only(mu,rho_a,rho_b,grd_rho_a_2,grd_rho_b_2,grd_rho_a_b,ex)
BEGIN_DOC
!rho_a = density alpha
+!
!rho_b = density beta
+!
!grd_rho_a_2 = (gradient rho_a)^2
+!
!grd_rho_b_2 = (gradient rho_b)^2
+!
!grd_rho_a_b = (gradient rho_a).(gradient rho_b)
+!
!ex = exchange energy density at point r
END_DOC
diff --git a/src/dft_utils_func/utils.irp.f b/src/dft_utils_func/utils.irp.f
new file mode 100644
index 00000000..21816fa8
--- /dev/null
+++ b/src/dft_utils_func/utils.irp.f
@@ -0,0 +1,30 @@
+
+subroutine GGA_sr_type_functionals(mu,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho_a_b, &
+ ex,vx_rho_a,vx_rho_b,vx_grad_rho_a_2,vx_grad_rho_b_2,vx_grad_rho_a_b, &
+ ec,vc_rho_a,vc_rho_b,vc_grad_rho_a_2,vc_grad_rho_b_2,vc_grad_rho_a_b )
+ implicit none
+ BEGIN_DOC
+ ! routine that helps in building the x/c potentials on the AO basis for a GGA functional with a short-range interaction
+ END_DOC
+ double precision, intent(in) :: mu,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho_a_b
+ double precision, intent(out) :: ex,vx_rho_a,vx_rho_b,vx_grad_rho_a_2,vx_grad_rho_b_2,vx_grad_rho_a_b
+ double precision, intent(out) :: ec,vc_rho_a,vc_rho_b,vc_grad_rho_a_2,vc_grad_rho_b_2,vc_grad_rho_a_b
+ double precision :: rhoc,rhoo,sigmacc,sigmaco,sigmaoo,vrhoc,vrhoo,vsigmacc,vsigmaco,vsigmaoo
+
+
+ ! exhange energy and potentials
+ call ex_pbe_sr(mu,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho_a_b,ex,vx_rho_a,vx_rho_b,vx_grad_rho_a_2,vx_grad_rho_b_2,vx_grad_rho_a_b)
+
+ ! convertion from (alpha,beta) formalism to (closed, open) formalism
+ call rho_ab_to_rho_oc(rho_a,rho_b,rhoo,rhoc)
+ call grad_rho_ab_to_grad_rho_oc(grad_rho_a_2,grad_rho_b_2,grad_rho_a_b,sigmaoo,sigmacc,sigmaco)
+
+ ! correlation energy and potentials
+ call ec_pbe_sr(mu,rhoc,rhoo,sigmacc,sigmaco,sigmaoo,ec,vrhoc,vrhoo,vsigmacc,vsigmaco,vsigmaoo)
+
+ ! convertion from (closed, open) formalism to (alpha,beta) formalism
+ call v_rho_oc_to_v_rho_ab(vrhoo,vrhoc,vc_rho_a,vc_rho_b)
+ call v_grad_rho_oc_to_v_grad_rho_ab(vsigmaoo,vsigmacc,vsigmaco,vc_grad_rho_a_2,vc_grad_rho_b_2,vc_grad_rho_a_b)
+end
+
+
diff --git a/src/dft_utils_in_r/ao_in_r.irp.f b/src/dft_utils_in_r/ao_in_r.irp.f
index 767f329c..4b1526dd 100644
--- a/src/dft_utils_in_r/ao_in_r.irp.f
+++ b/src/dft_utils_in_r/ao_in_r.irp.f
@@ -1,13 +1,15 @@
+
BEGIN_PROVIDER[double precision, aos_in_r_array, (ao_num,n_points_final_grid)]
-&BEGIN_PROVIDER[double precision, aos_in_r_array_transp, (n_points_final_grid,ao_num)]
implicit none
BEGIN_DOC
! aos_in_r_array(i,j) = value of the ith ao on the jth grid point
- !
- ! aos_in_r_array_transp(i,j) = value of the jth ao on the ith grid point
END_DOC
integer :: i,j
double precision :: aos_array(ao_num), r(3)
+ !$OMP PARALLEL DO &
+ !$OMP DEFAULT (NONE) &
+ !$OMP PRIVATE (i,r,aos_array,j) &
+ !$OMP SHARED(aos_in_r_array,n_points_final_grid,ao_num,final_grid_points)
do i = 1, n_points_final_grid
r(1) = final_grid_points(1,i)
r(2) = final_grid_points(2,i)
@@ -15,11 +17,30 @@
call give_all_aos_at_r(r,aos_array)
do j = 1, ao_num
aos_in_r_array(j,i) = aos_array(j)
- aos_in_r_array_transp(i,j) = aos_array(j)
enddo
enddo
+ !$OMP END PARALLEL DO
+
END_PROVIDER
+
+ BEGIN_PROVIDER[double precision, aos_in_r_array_transp, (n_points_final_grid,ao_num)]
+ implicit none
+ BEGIN_DOC
+ ! aos_in_r_array_transp(i,j) = value of the jth ao on the ith grid point
+ END_DOC
+ integer :: i,j
+ double precision :: aos_array(ao_num), r(3)
+ do i = 1, n_points_final_grid
+ do j = 1, ao_num
+ aos_in_r_array_transp(i,j) = aos_in_r_array(j,i)
+ enddo
+ enddo
+
+ END_PROVIDER
+
+
+
BEGIN_PROVIDER[double precision, aos_grad_in_r_array, (ao_num,n_points_final_grid,3)]
implicit none
BEGIN_DOC
@@ -30,6 +51,10 @@
integer :: i,j,m
double precision :: aos_array(ao_num), r(3)
double precision :: aos_grad_array(3,ao_num)
+ !$OMP PARALLEL DO &
+ !$OMP DEFAULT (NONE) &
+ !$OMP PRIVATE (i,r,aos_array,aos_grad_array,j,m) &
+ !$OMP SHARED(aos_grad_in_r_array,n_points_final_grid,ao_num,final_grid_points)
do i = 1, n_points_final_grid
r(1) = final_grid_points(1,i)
r(2) = final_grid_points(2,i)
@@ -41,15 +66,16 @@
enddo
enddo
enddo
+ !$OMP END PARALLEL DO
END_PROVIDER
- BEGIN_PROVIDER[double precision, aos_grad_in_r_array_transp, (n_points_final_grid,ao_num,3)]
+ BEGIN_PROVIDER[double precision, aos_grad_in_r_array_transp, (3,ao_num,n_points_final_grid)]
implicit none
BEGIN_DOC
- ! aos_grad_in_r_array_transp(i,j,k) = value of the kth component of the gradient of jth ao on the ith grid point
+ ! aos_grad_in_r_array_transp(k,i,j) = value of the kth component of the gradient of jth ao on the ith grid point
!
! k = 1 : x, k= 2, y, k 3, z
END_DOC
@@ -57,49 +83,18 @@
double precision :: aos_array(ao_num), r(3)
double precision :: aos_grad_array(3,ao_num)
do i = 1, n_points_final_grid
- r(1) = final_grid_points(1,i)
- r(2) = final_grid_points(2,i)
- r(3) = final_grid_points(3,i)
- call give_all_aos_and_grad_at_r(r,aos_array,aos_grad_array)
do m = 1, 3
do j = 1, ao_num
- aos_grad_in_r_array_transp(i,j,m) = aos_grad_array(m,j)
- enddo
- enddo
- enddo
-
- END_PROVIDER
-
- BEGIN_PROVIDER[double precision, aos_grad_in_r_array_transp_xyz, (3,ao_num,n_points_final_grid)]
- implicit none
- BEGIN_DOC
- ! aos_grad_in_r_array_transp_xyz(k,i,j) = value of the kth component of the gradient of jth ao on the ith grid point
- !
- ! k = 1 : x, k= 2, y, k 3, z
- END_DOC
- integer :: i,j,m
- double precision :: aos_array(ao_num), r(3)
- double precision :: aos_grad_array(3,ao_num)
- do i = 1, n_points_final_grid
- r(1) = final_grid_points(1,i)
- r(2) = final_grid_points(2,i)
- r(3) = final_grid_points(3,i)
- call give_all_aos_and_grad_at_r(r,aos_array,aos_grad_array)
- do m = 1, 3
- do j = 1, ao_num
- aos_grad_in_r_array_transp_xyz(m,j,i) = aos_grad_array(m,j)
+ aos_grad_in_r_array_transp(m,j,i) = aos_grad_in_r_array(j,i,m)
enddo
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER[double precision, aos_lapl_in_r_array, (ao_num,n_points_final_grid,3)]
-&BEGIN_PROVIDER[double precision, aos_lapl_in_r_array_transp, (n_points_final_grid,ao_num,3)]
implicit none
BEGIN_DOC
- ! aos_lapl_in_r_array(i,j,k) = value of the kth component of the laplacian of ith ao on the jth grid point
- !
- ! aos_lapl_in_r_array_transp(i,j,k) = value of the kth component of the laplacian of jth ao on the ith grid point
+ ! aos_lapl_in_r_array(i,j,k) = value of the kth component of the laplacian of jth ao on the ith grid point
!
! k = 1 : x, k= 2, y, k 3, z
END_DOC
@@ -107,6 +102,10 @@
double precision :: aos_array(ao_num), r(3)
double precision :: aos_grad_array(ao_num,3)
double precision :: aos_lapl_array(ao_num,3)
+ !$OMP PARALLEL DO &
+ !$OMP DEFAULT (NONE) &
+ !$OMP PRIVATE (i,r,aos_array,aos_grad_array,aos_lapl_array,j,m) &
+ !$OMP SHARED(aos_lapl_in_r_array,n_points_final_grid,ao_num,final_grid_points)
do m = 1, 3
do i = 1, n_points_final_grid
r(1) = final_grid_points(1,i)
@@ -115,7 +114,24 @@
call give_all_aos_and_grad_and_lapl_at_r(r,aos_array,aos_grad_array,aos_lapl_array)
do j = 1, ao_num
aos_lapl_in_r_array(j,i,m) = aos_lapl_array(j,m)
- aos_lapl_in_r_array_transp(i,j,m) = aos_lapl_array(j,m)
+ enddo
+ enddo
+ enddo
+ !$OMP END PARALLEL DO
+ END_PROVIDER
+
+
+ BEGIN_PROVIDER[double precision, aos_lapl_in_r_array_transp, (n_points_final_grid,ao_num,3)]
+ implicit none
+ !
+ ! aos_lapl_in_r_array_transp(i,j,k) = value of the kth component of the laplacian of jth ao on the ith grid point
+ !
+ ! k = 1 : x, k= 2, y, k 3, z
+ integer :: i,j,m
+ do m = 1, 3
+ do i = 1, n_points_final_grid
+ do j = 1, ao_num
+ aos_lapl_in_r_array_transp(i,j,m) = aos_lapl_in_r_array(j,i,m)
enddo
enddo
enddo
diff --git a/src/dft_utils_in_r/dm_in_r.irp.f b/src/dft_utils_in_r/dm_in_r.irp.f
index 18eb5403..53e15b06 100644
--- a/src/dft_utils_in_r/dm_in_r.irp.f
+++ b/src/dft_utils_in_r/dm_in_r.irp.f
@@ -1,435 +1,111 @@
-subroutine dm_dft_alpha_beta_at_r(r,dm_a,dm_b)
- implicit none
+ BEGIN_PROVIDER [double precision, one_e_dm_and_grad_alpha_in_r, (4,n_points_final_grid,N_states) ]
+&BEGIN_PROVIDER [double precision, one_e_dm_and_grad_beta_in_r, (4,n_points_final_grid,N_states) ]
+&BEGIN_PROVIDER [double precision, one_e_grad_2_dm_alpha_at_r, (n_points_final_grid,N_states) ]
+&BEGIN_PROVIDER [double precision, one_e_grad_2_dm_beta_at_r, (n_points_final_grid,N_states) ]
+&BEGIN_PROVIDER [double precision, scal_prod_grad_one_e_dm_ab, (n_points_final_grid,N_states) ]
+&BEGIN_PROVIDER [double precision, one_e_stuff_for_pbe, (3,n_points_final_grid,N_states) ]
BEGIN_DOC
-! input: r(1) ==> r(1) = x, r(2) = y, r(3) = z
-! output : dm_a = alpha density evaluated at r(3)
-! output : dm_b = beta density evaluated at r(3)
+ ! one_e_dm_and_grad_alpha_in_r(1,i,i_state) = d\dx n_alpha(r_i,istate)
+ !
+ ! one_e_dm_and_grad_alpha_in_r(2,i,i_state) = d\dy n_alpha(r_i,istate)
+ !
+ ! one_e_dm_and_grad_alpha_in_r(3,i,i_state) = d\dz n_alpha(r_i,istate)
+ !
+ ! one_e_dm_and_grad_alpha_in_r(4,i,i_state) = n_alpha(r_i,istate)
+ !
+ ! one_e_grad_2_dm_alpha_at_r(i,istate) = (d\dx n_alpha(r_i,istate))^2 + (d\dy n_alpha(r_i,istate))^2 + (d\dz n_alpha(r_i,istate))^2
+ !
+ ! scal_prod_grad_one_e_dm_ab(i,istate) = grad n_alpha(r_i) . grad n_beta(r_i)
+ !
+ ! where r_i is the ith point of the grid and istate is the state number
+ !
+ ! !!!!! WARNING !!!! if no_core_density = .True. then all core electrons are removed
END_DOC
- double precision, intent(in) :: r(3)
- double precision, intent(out) :: dm_a(N_states),dm_b(N_states)
- integer :: istate
- double precision :: aos_array(ao_num),aos_array_bis(ao_num),u_dot_v
- call give_all_aos_at_r(r,aos_array)
- do istate = 1, N_states
- aos_array_bis = aos_array
- ! alpha density
- call dgemv('N',ao_num,ao_num,1.d0,one_e_dm_alpha_ao_for_dft(1,1,istate),ao_num,aos_array,1,0.d0,aos_array_bis,1)
- dm_a(istate) = u_dot_v(aos_array,aos_array_bis,ao_num)
- ! beta density
- aos_array_bis = aos_array
- call dgemv('N',ao_num,ao_num,1.d0,one_e_dm_beta_ao_for_dft(1,1,istate),ao_num,aos_array,1,0.d0,aos_array_bis,1)
- dm_b(istate) = u_dot_v(aos_array,aos_array_bis,ao_num)
- enddo
-end
-
-
-subroutine dm_dft_alpha_beta_and_all_aos_at_r(r,dm_a,dm_b,aos_array)
- BEGIN_DOC
-! input: r(1) ==> r(1) = x, r(2) = y, r(3) = z
-! output : dm_a = alpha density evaluated at r
-! output : dm_b = beta density evaluated at r
-! output : aos_array(i) = ao(i) evaluated at r
- END_DOC
- implicit none
- double precision, intent(in) :: r(3)
- double precision, intent(out) :: dm_a(N_states),dm_b(N_states)
- double precision, intent(out) :: aos_array(ao_num)
- integer :: istate
- double precision :: aos_array_bis(ao_num),u_dot_v
- call give_all_aos_at_r(r,aos_array)
- do istate = 1, N_states
- aos_array_bis = aos_array
- ! alpha density
- call dsymv('U',ao_num,1.d0,one_e_dm_alpha_ao_for_dft(1,1,istate),size(one_e_dm_alpha_ao_for_dft,1),aos_array,1,0.d0,aos_array_bis,1)
- dm_a(istate) = u_dot_v(aos_array,aos_array_bis,ao_num)
- ! beta density
- aos_array_bis = aos_array
- call dsymv('U',ao_num,1.d0,one_e_dm_beta_ao_for_dft(1,1,istate),size(one_e_dm_beta_ao_for_dft,1),aos_array,1,0.d0,aos_array_bis,1)
- dm_b(istate) = u_dot_v(aos_array,aos_array_bis,ao_num)
- enddo
-end
-
-
-
- subroutine density_and_grad_alpha_beta_and_all_aos_and_grad_aos_at_r(r,dm_a,dm_b, grad_dm_a, grad_dm_b, aos_array, grad_aos_array)
- implicit none
- BEGIN_DOC
-! input:
-!
-! * r(1) ==> r(1) = x, r(2) = y, r(3) = z
-!
-! output:
-!
-! * dm_a = alpha density evaluated at r
-! * dm_b = beta density evaluated at r
-! * aos_array(i) = ao(i) evaluated at r
-! * grad_dm_a(1) = X gradient of the alpha density evaluated in r
-! * grad_dm_a(1) = X gradient of the beta density evaluated in r
-! * grad_aos_array(1) = X gradient of the aos(i) evaluated at r
-!
- END_DOC
- double precision, intent(in) :: r(3)
- double precision, intent(out) :: dm_a(N_states),dm_b(N_states)
- double precision, intent(out) :: grad_dm_a(3,N_states),grad_dm_b(3,N_states)
- double precision, intent(out) :: grad_aos_array(3,ao_num)
- integer :: i,j,istate
- double precision :: aos_array(ao_num),aos_array_bis(ao_num),u_dot_v
- double precision :: aos_grad_array(ao_num,3), aos_grad_array_bis(ao_num,3)
-
- call give_all_aos_and_grad_at_r(r,aos_array,grad_aos_array)
- do i = 1, ao_num
- do j = 1, 3
- aos_grad_array(i,j) = grad_aos_array(j,i)
- enddo
- enddo
-
- do istate = 1, N_states
- ! alpha density
- ! aos_array_bis = \rho_ao * aos_array
- call dsymv('U',ao_num,1.d0,one_e_dm_alpha_ao_for_dft(1,1,istate),size(one_e_dm_alpha_ao_for_dft,1),aos_array,1,0.d0,aos_array_bis,1)
- dm_a(istate) = u_dot_v(aos_array,aos_array_bis,ao_num)
-
- ! grad_dm(1) = \sum_i aos_grad_array(i,1) * aos_array_bis(i)
- grad_dm_a(1,istate) = u_dot_v(aos_grad_array(1,1),aos_array_bis,ao_num)
- grad_dm_a(2,istate) = u_dot_v(aos_grad_array(1,2),aos_array_bis,ao_num)
- grad_dm_a(3,istate) = u_dot_v(aos_grad_array(1,3),aos_array_bis,ao_num)
- ! aos_grad_array_bis = \rho_ao * aos_grad_array
-
- ! beta density
- call dsymv('U',ao_num,1.d0,one_e_dm_beta_ao_for_dft(1,1,istate),size(one_e_dm_beta_ao_for_dft,1),aos_array,1,0.d0,aos_array_bis,1)
- dm_b(istate) = u_dot_v(aos_array,aos_array_bis,ao_num)
-
- ! grad_dm(1) = \sum_i aos_grad_array(i,1) * aos_array_bis(i)
- grad_dm_b(1,istate) = u_dot_v(aos_grad_array(1,1),aos_array_bis,ao_num)
- grad_dm_b(2,istate) = u_dot_v(aos_grad_array(1,2),aos_array_bis,ao_num)
- grad_dm_b(3,istate) = u_dot_v(aos_grad_array(1,3),aos_array_bis,ao_num)
- ! aos_grad_array_bis = \rho_ao * aos_grad_array
- enddo
- grad_dm_a *= 2.d0
- grad_dm_b *= 2.d0
- end
-
-
-
- subroutine density_and_grad_lapl_alpha_beta_and_all_aos_and_grad_aos_at_r(r,dm_a,dm_b, grad_dm_a, grad_dm_b, lapl_dm_a, lapl_dm_b, aos_array, grad_aos_array, lapl_aos_array)
- implicit none
- BEGIN_DOC
-! input:
-!
-! * r(1) ==> r(1) = x, r(2) = y, r(3) = z
-!
-! output:
-!
-! * dm_a = alpha density evaluated at r
-! * dm_b = beta density evaluated at r
-! * aos_array(i) = ao(i) evaluated at r
-! * grad_dm_a(1) = X gradient of the alpha density evaluated in r
-! * grad_dm_a(1) = X gradient of the beta density evaluated in r
-! * grad_aos_array(1) = X gradient of the aos(i) evaluated at r
-!
- END_DOC
- double precision, intent(in) :: r(3)
- double precision, intent(out) :: dm_a(N_states),dm_b(N_states)
- double precision, intent(out) :: grad_dm_a(3,N_states),grad_dm_b(3,N_states)
- double precision, intent(out) :: lapl_dm_a(3,N_states),lapl_dm_b(3,N_states)
- double precision, intent(out) :: grad_aos_array(3,ao_num)
- double precision, intent(out) :: lapl_aos_array(3,ao_num)
- integer :: i,j,istate
- double precision :: aos_array(ao_num),aos_array_bis(ao_num),u_dot_v
- double precision :: aos_grad_array(ao_num,3), aos_grad_array_bis(ao_num,3)
- double precision :: aos_lapl_array(ao_num,3)
-
- call give_all_aos_and_grad_and_lapl_at_r(r,aos_array,grad_aos_array,lapl_aos_array)
- do i = 1, ao_num
- do j = 1, 3
- aos_grad_array(i,j) = grad_aos_array(j,i)
- aos_lapl_array(i,j) = lapl_aos_array(j,i)
- enddo
- enddo
-
- do istate = 1, N_states
- ! alpha density
- ! aos_array_bis = \rho_ao * aos_array
- call dsymv('U',ao_num,1.d0,one_e_dm_alpha_ao_for_dft(1,1,istate),size(one_e_dm_alpha_ao_for_dft,1),aos_array,1,0.d0,aos_array_bis,1)
- dm_a(istate) = u_dot_v(aos_array,aos_array_bis,ao_num)
-
- ! grad_dm(1) = \sum_i aos_grad_array(i,1) * aos_array_bis(i)
- grad_dm_a(1,istate) = u_dot_v(aos_grad_array(1,1),aos_array_bis,ao_num)
- grad_dm_a(2,istate) = u_dot_v(aos_grad_array(1,2),aos_array_bis,ao_num)
- grad_dm_a(3,istate) = u_dot_v(aos_grad_array(1,3),aos_array_bis,ao_num)
-
- ! lapl_dm(1) = \sum_i aos_lapl_array(i,1) * aos_array_bis(i)
- lapl_dm_a(1,istate) = 2.d0 * u_dot_v(aos_lapl_array(1,1),aos_array_bis,ao_num)
- lapl_dm_a(2,istate) = 2.d0 * u_dot_v(aos_lapl_array(1,2),aos_array_bis,ao_num)
- lapl_dm_a(3,istate) = 2.d0 * u_dot_v(aos_lapl_array(1,3),aos_array_bis,ao_num)
-
- ! aos_grad_array_bis(1) = \rho_ao * aos_grad_array(1)
- call dsymv('U',ao_num,1.d0,one_e_dm_alpha_ao_for_dft(1,1,istate),size(one_e_dm_alpha_ao_for_dft,1),aos_grad_array(1,1),1,0.d0,aos_grad_array_bis(1,1),1)
- call dsymv('U',ao_num,1.d0,one_e_dm_alpha_ao_for_dft(1,1,istate),size(one_e_dm_alpha_ao_for_dft,1),aos_grad_array(1,2),1,0.d0,aos_grad_array_bis(1,2),1)
- call dsymv('U',ao_num,1.d0,one_e_dm_alpha_ao_for_dft(1,1,istate),size(one_e_dm_alpha_ao_for_dft,1),aos_grad_array(1,3),1,0.d0,aos_grad_array_bis(1,3),1)
- ! lapl_dm(1) += \sum_i aos_grad_array(i,1) * aos_grad_array_bis(i)
- lapl_dm_a(1,istate) += 2.d0 * u_dot_v(aos_grad_array(1,1),aos_grad_array_bis,ao_num)
- lapl_dm_a(2,istate) += 2.d0 * u_dot_v(aos_grad_array(1,2),aos_grad_array_bis,ao_num)
- lapl_dm_a(3,istate) += 2.d0 * u_dot_v(aos_grad_array(1,3),aos_grad_array_bis,ao_num)
-
-
- ! beta density
- call dsymv('U',ao_num,1.d0,one_e_dm_beta_ao_for_dft(1,1,istate),size(one_e_dm_beta_ao_for_dft,1),aos_array,1,0.d0,aos_array_bis,1)
- dm_b(istate) = u_dot_v(aos_array,aos_array_bis,ao_num)
-
- ! grad_dm(1) = \sum_i aos_grad_array(i,1) * aos_array_bis(i)
- grad_dm_b(1,istate) = u_dot_v(aos_grad_array(1,1),aos_array_bis,ao_num)
- grad_dm_b(2,istate) = u_dot_v(aos_grad_array(1,2),aos_array_bis,ao_num)
- grad_dm_b(3,istate) = u_dot_v(aos_grad_array(1,3),aos_array_bis,ao_num)
-
- ! lapl_dm(1) = \sum_i aos_lapl_array(i,1) * aos_array_bis(i)
- lapl_dm_b(1,istate) = 2.d0 * u_dot_v(aos_lapl_array(1,1),aos_array_bis,ao_num)
- lapl_dm_b(2,istate) = 2.d0 * u_dot_v(aos_lapl_array(1,2),aos_array_bis,ao_num)
- lapl_dm_b(3,istate) = 2.d0 * u_dot_v(aos_lapl_array(1,3),aos_array_bis,ao_num)
-
- ! aos_grad_array_bis(1) = \rho_ao * aos_grad_array(1)
- call dsymv('U',ao_num,1.d0,one_e_dm_alpha_ao_for_dft(1,1,istate),size(one_e_dm_alpha_ao_for_dft,1),aos_grad_array(1,1),1,0.d0,aos_grad_array_bis(1,1),1)
- call dsymv('U',ao_num,1.d0,one_e_dm_alpha_ao_for_dft(1,1,istate),size(one_e_dm_alpha_ao_for_dft,1),aos_grad_array(1,2),1,0.d0,aos_grad_array_bis(1,2),1)
- call dsymv('U',ao_num,1.d0,one_e_dm_alpha_ao_for_dft(1,1,istate),size(one_e_dm_alpha_ao_for_dft,1),aos_grad_array(1,3),1,0.d0,aos_grad_array_bis(1,3),1)
- ! lapl_dm(1) += \sum_i aos_grad_array(i,1) * aos_grad_array_bis(i)
- lapl_dm_b(1,istate) += 2.d0 * u_dot_v(aos_grad_array(1,1),aos_grad_array_bis,ao_num)
- lapl_dm_b(2,istate) += 2.d0 * u_dot_v(aos_grad_array(1,2),aos_grad_array_bis,ao_num)
- lapl_dm_b(3,istate) += 2.d0 * u_dot_v(aos_grad_array(1,3),aos_grad_array_bis,ao_num)
- enddo
- grad_dm_a *= 2.d0
- grad_dm_b *= 2.d0
-
- end
-
-
-
-
-subroutine dm_dft_alpha_beta_no_core_at_r(r,dm_a,dm_b)
- implicit none
- BEGIN_DOC
-! input: r(1) ==> r(1) = x, r(2) = y, r(3) = z
-! output : dm_a = alpha density evaluated at r(3) without the core orbitals
-! output : dm_b = beta density evaluated at r(3) without the core orbitals
- END_DOC
- double precision, intent(in) :: r(3)
- double precision, intent(out) :: dm_a(N_states),dm_b(N_states)
- integer :: istate
- double precision :: aos_array(ao_num),aos_array_bis(ao_num),u_dot_v
- call give_all_aos_at_r(r,aos_array)
- do istate = 1, N_states
- aos_array_bis = aos_array
- ! alpha density
- call dgemv('N',ao_num,ao_num,1.d0,one_e_dm_alpha_ao_for_dft_no_core(1,1,istate),ao_num,aos_array,1,0.d0,aos_array_bis,1)
- dm_a(istate) = u_dot_v(aos_array,aos_array_bis,ao_num)
- ! beta density
- aos_array_bis = aos_array
- call dgemv('N',ao_num,ao_num,1.d0,one_e_dm_beta_ao_for_dft_no_core(1,1,istate),ao_num,aos_array,1,0.d0,aos_array_bis,1)
- dm_b(istate) = u_dot_v(aos_array,aos_array_bis,ao_num)
- enddo
-end
-
- subroutine dens_grad_a_b_no_core_and_aos_grad_aos_at_r(r,dm_a,dm_b, grad_dm_a, grad_dm_b, aos_array, grad_aos_array)
- implicit none
- BEGIN_DOC
-! input:
-!
-! * r(1) ==> r(1) = x, r(2) = y, r(3) = z
-!
-! output:
-!
-! * dm_a = alpha density evaluated at r without the core orbitals
-! * dm_b = beta density evaluated at r without the core orbitals
-! * aos_array(i) = ao(i) evaluated at r without the core orbitals
-! * grad_dm_a(1) = X gradient of the alpha density evaluated in r without the core orbitals
-! * grad_dm_a(1) = X gradient of the beta density evaluated in r without the core orbitals
-! * grad_aos_array(1) = X gradient of the aos(i) evaluated at r
-!
- END_DOC
- double precision, intent(in) :: r(3)
- double precision, intent(out) :: dm_a(N_states),dm_b(N_states)
- double precision, intent(out) :: grad_dm_a(3,N_states),grad_dm_b(3,N_states)
- double precision, intent(out) :: grad_aos_array(3,ao_num)
- integer :: i,j,istate
- double precision :: aos_array(ao_num),aos_array_bis(ao_num),u_dot_v
- double precision :: aos_grad_array(ao_num,3), aos_grad_array_bis(ao_num,3)
-
- call give_all_aos_and_grad_at_r(r,aos_array,grad_aos_array)
- do i = 1, ao_num
- do j = 1, 3
- aos_grad_array(i,j) = grad_aos_array(j,i)
- enddo
- enddo
-
- do istate = 1, N_states
- ! alpha density
- ! aos_array_bis = \rho_ao * aos_array
- call dsymv('U',ao_num,1.d0,one_e_dm_alpha_ao_for_dft_no_core(1,1,istate),size(one_e_dm_alpha_ao_for_dft_no_core,1),aos_array,1,0.d0,aos_array_bis,1)
- dm_a(istate) = u_dot_v(aos_array,aos_array_bis,ao_num)
-
- ! grad_dm(1) = \sum_i aos_grad_array(i,1) * aos_array_bis(i)
- grad_dm_a(1,istate) = u_dot_v(aos_grad_array(1,1),aos_array_bis,ao_num)
- grad_dm_a(2,istate) = u_dot_v(aos_grad_array(1,2),aos_array_bis,ao_num)
- grad_dm_a(3,istate) = u_dot_v(aos_grad_array(1,3),aos_array_bis,ao_num)
- ! aos_grad_array_bis = \rho_ao * aos_grad_array
-
- ! beta density
- call dsymv('U',ao_num,1.d0,one_e_dm_beta_ao_for_dft_no_core(1,1,istate),size(one_e_dm_beta_ao_for_dft_no_core,1),aos_array,1,0.d0,aos_array_bis,1)
- dm_b(istate) = u_dot_v(aos_array,aos_array_bis,ao_num)
-
- ! grad_dm(1) = \sum_i aos_grad_array(i,1) * aos_array_bis(i)
- grad_dm_b(1,istate) = u_dot_v(aos_grad_array(1,1),aos_array_bis,ao_num)
- grad_dm_b(2,istate) = u_dot_v(aos_grad_array(1,2),aos_array_bis,ao_num)
- grad_dm_b(3,istate) = u_dot_v(aos_grad_array(1,3),aos_array_bis,ao_num)
- ! aos_grad_array_bis = \rho_ao * aos_grad_array
- enddo
- grad_dm_a *= 2.d0
- grad_dm_b *= 2.d0
- end
-
-
-
- BEGIN_PROVIDER [double precision, one_e_dm_alpha_in_r, (n_points_integration_angular,n_points_radial_grid,nucl_num,N_states) ]
-&BEGIN_PROVIDER [double precision, one_e_dm_beta_in_r, (n_points_integration_angular,n_points_radial_grid,nucl_num,N_states) ]
implicit none
integer :: i,j,k,l,m,istate
double precision :: contrib
double precision :: r(3)
- double precision :: aos_array(ao_num),mos_array(mo_num)
- do j = 1, nucl_num
- do k = 1, n_points_radial_grid -1
- do l = 1, n_points_integration_angular
- do istate = 1, N_States
- one_e_dm_alpha_in_r(l,k,j,istate) = 0.d0
- one_e_dm_beta_in_r(l,k,j,istate) = 0.d0
- enddo
- r(1) = grid_points_per_atom(1,l,k,j)
- r(2) = grid_points_per_atom(2,l,k,j)
- r(3) = grid_points_per_atom(3,l,k,j)
-
- double precision :: dm_a(N_states),dm_b(N_states)
- call dm_dft_alpha_beta_at_r(r,dm_a,dm_b)
- do istate=1,N_states
- one_e_dm_alpha_in_r(l,k,j,istate) = dm_a(istate)
- one_e_dm_beta_in_r(l,k,j,istate) = dm_b(istate)
- enddo
-
- enddo
- enddo
- enddo
-
-END_PROVIDER
-
-
- BEGIN_PROVIDER [double precision, one_e_dm_alpha_at_r, (n_points_final_grid,N_states) ]
-&BEGIN_PROVIDER [double precision, one_e_dm_beta_at_r, (n_points_final_grid,N_states) ]
-&BEGIN_PROVIDER [double precision, elec_beta_num_grid_becke , (N_states) ]
-&BEGIN_PROVIDER [double precision, elec_alpha_num_grid_becke , (N_states) ]
- implicit none
- BEGIN_DOC
-! one_e_dm_alpha_at_r(i,istate) = n_alpha(r_i,istate)
-! one_e_dm_beta_at_r(i,istate) = n_beta(r_i,istate)
-! where r_i is the ith point of the grid and istate is the state number
- END_DOC
- integer :: i,istate
- double precision :: r(3)
- double precision, allocatable :: dm_a(:),dm_b(:)
- allocate(dm_a(N_states),dm_b(N_states))
+ double precision, allocatable :: aos_array(:),grad_aos_array(:,:)
+ double precision, allocatable :: dm_a(:),dm_b(:), dm_a_grad(:,:), dm_b_grad(:,:)
+ allocate(dm_a(N_states),dm_b(N_states), dm_a_grad(3,N_states), dm_b_grad(3,N_states))
+ allocate(aos_array(ao_num),grad_aos_array(3,ao_num))
+ !$OMP PARALLEL DO &
+ !$OMP DEFAULT (NONE) &
+ !$OMP SHARED(n_points_final_grid,final_grid_points,N_states, &
+ !$OMP one_e_dm_and_grad_alpha_in_r,one_e_dm_and_grad_beta_in_r, &
+ !$OMP one_e_grad_2_dm_alpha_at_r,one_e_grad_2_dm_beta_at_r, &
+ !$OMP scal_prod_grad_one_e_dm_ab,one_e_stuff_for_pbe) &
+ !$OMP PRIVATE (istate,i,r,dm_a,dm_b,dm_a_grad,dm_b_grad,aos_array, grad_aos_array)
do istate = 1, N_states
do i = 1, n_points_final_grid
r(1) = final_grid_points(1,i)
r(2) = final_grid_points(2,i)
r(3) = final_grid_points(3,i)
- call dm_dft_alpha_beta_at_r(r,dm_a,dm_b)
- one_e_dm_alpha_at_r(i,istate) = dm_a(istate)
- one_e_dm_beta_at_r(i,istate) = dm_b(istate)
- enddo
- enddo
-END_PROVIDER
-
-
- BEGIN_PROVIDER [double precision, one_e_dm_and_grad_alpha_in_r, (4,n_points_final_grid,N_states) ]
-&BEGIN_PROVIDER [double precision, one_e_dm_and_grad_beta_in_r, (4,n_points_final_grid,N_states) ]
-&BEGIN_PROVIDER [double precision, one_e_grad_2_dm_alpha_at_r, (n_points_final_grid,N_states) ]
-&BEGIN_PROVIDER [double precision, one_e_grad_2_dm_beta_at_r, (n_points_final_grid,N_states) ]
-&BEGIN_PROVIDER [double precision, one_e_grad_dm_squared_at_r, (3,n_points_final_grid,N_states) ]
- BEGIN_DOC
-! one_e_dm_and_grad_alpha_in_r(1,i,i_state) = d\dx n_alpha(r_i,istate)
-! one_e_dm_and_grad_alpha_in_r(2,i,i_state) = d\dy n_alpha(r_i,istate)
-! one_e_dm_and_grad_alpha_in_r(3,i,i_state) = d\dz n_alpha(r_i,istate)
-! one_e_dm_and_grad_alpha_in_r(4,i,i_state) = n_alpha(r_i,istate)
-! one_e_grad_2_dm_alpha_at_r(i,istate) = (d\dx n_alpha(r_i,istate))^2 + (d\dy n_alpha(r_i,istate))^2 + (d\dz n_alpha(r_i,istate))^2
-! where r_i is the ith point of the grid and istate is the state number
- END_DOC
- implicit none
- integer :: i,j,k,l,m,istate
- double precision :: contrib
- double precision :: r(3)
- double precision, allocatable :: aos_array(:),grad_aos_array(:,:)
- double precision, allocatable :: dm_a(:),dm_b(:), dm_a_grad(:,:), dm_b_grad(:,:)
- allocate(dm_a(N_states),dm_b(N_states), dm_a_grad(3,N_states), dm_b_grad(3,N_states))
- allocate(aos_array(ao_num),grad_aos_array(3,ao_num))
- do istate = 1, N_states
- do i = 1, n_points_final_grid
- r(1) = final_grid_points(1,i)
- r(2) = final_grid_points(2,i)
- r(3) = final_grid_points(3,i)
- !!!! Works also with the ao basis
call density_and_grad_alpha_beta_and_all_aos_and_grad_aos_at_r(r,dm_a,dm_b, dm_a_grad, dm_b_grad, aos_array, grad_aos_array)
+
+ ! alpha/beta density
+ one_e_dm_and_grad_alpha_in_r(4,i,istate) = dm_a(istate)
+ one_e_dm_and_grad_beta_in_r(4,i,istate) = dm_b(istate)
+
+ ! alpha/beta density gradients
one_e_dm_and_grad_alpha_in_r(1,i,istate) = dm_a_grad(1,istate)
one_e_dm_and_grad_alpha_in_r(2,i,istate) = dm_a_grad(2,istate)
one_e_dm_and_grad_alpha_in_r(3,i,istate) = dm_a_grad(3,istate)
- one_e_dm_and_grad_alpha_in_r(4,i,istate) = dm_a(istate)
- one_e_grad_2_dm_alpha_at_r(i,istate) = dm_a_grad(1,istate) * dm_a_grad(1,istate) + dm_a_grad(2,istate) * dm_a_grad(2,istate) + dm_a_grad(3,istate) * dm_a_grad(3,istate)
one_e_dm_and_grad_beta_in_r(1,i,istate) = dm_b_grad(1,istate)
one_e_dm_and_grad_beta_in_r(2,i,istate) = dm_b_grad(2,istate)
one_e_dm_and_grad_beta_in_r(3,i,istate) = dm_b_grad(3,istate)
- one_e_dm_and_grad_beta_in_r(4,i,istate) = dm_b(istate)
- one_e_grad_2_dm_beta_at_r(i,istate) = dm_b_grad(1,istate) * dm_b_grad(1,istate) + dm_b_grad(2,istate) * dm_b_grad(2,istate) + dm_b_grad(3,istate) * dm_b_grad(3,istate)
- one_e_grad_dm_squared_at_r(1,i,istate) = 2.D0 * (dm_a_grad(1,istate) + dm_b_grad(1,istate) ) * (one_e_dm_and_grad_alpha_in_r(4,i,istate) + one_e_dm_and_grad_beta_in_r(4,i,istate))
- one_e_grad_dm_squared_at_r(2,i,istate) = 2.D0 * (dm_a_grad(2,istate) + dm_b_grad(2,istate) ) * (one_e_dm_and_grad_alpha_in_r(4,i,istate) + one_e_dm_and_grad_beta_in_r(4,i,istate))
- one_e_grad_dm_squared_at_r(3,i,istate) = 2.D0 * (dm_a_grad(3,istate) + dm_b_grad(3,istate) ) * (one_e_dm_and_grad_alpha_in_r(4,i,istate) + one_e_dm_and_grad_beta_in_r(4,i,istate))
+
+ ! alpha/beta squared of the gradients
+ one_e_grad_2_dm_alpha_at_r(i,istate) = dm_a_grad(1,istate) * dm_a_grad(1,istate) &
+ + dm_a_grad(2,istate) * dm_a_grad(2,istate) &
+ + dm_a_grad(3,istate) * dm_a_grad(3,istate)
+ one_e_grad_2_dm_beta_at_r(i,istate) = dm_b_grad(1,istate) * dm_b_grad(1,istate) &
+ + dm_b_grad(2,istate) * dm_b_grad(2,istate) &
+ + dm_b_grad(3,istate) * dm_b_grad(3,istate)
+
+ ! scalar product between alpha and beta density gradient
+ scal_prod_grad_one_e_dm_ab(i,istate) = dm_a_grad(1,istate) * dm_b_grad(1,istate) &
+ + dm_a_grad(2,istate) * dm_b_grad(2,istate) &
+ + dm_a_grad(3,istate) * dm_b_grad(3,istate)
+
+ ! some stuffs needed for GGA type potentials
+ one_e_stuff_for_pbe(1,i,istate) = 2.D0 * (dm_a_grad(1,istate) + dm_b_grad(1,istate) ) &
+ * (dm_a(istate) + dm_b(istate))
+ one_e_stuff_for_pbe(2,i,istate) = 2.D0 * (dm_a_grad(2,istate) + dm_b_grad(2,istate) ) &
+ * (dm_a(istate) + dm_b(istate))
+ one_e_stuff_for_pbe(3,i,istate) = 2.D0 * (dm_a_grad(3,istate) + dm_b_grad(3,istate) ) &
+ * (dm_a(istate) + dm_b(istate))
enddo
enddo
+ !$OMP END PARALLEL DO
END_PROVIDER
- BEGIN_PROVIDER [double precision, one_e_dm_no_core_and_grad_alpha_in_r, (4,n_points_final_grid,N_states) ]
-&BEGIN_PROVIDER [double precision, one_e_dm_no_core_and_grad_beta_in_r, (4,n_points_final_grid,N_states) ]
- BEGIN_DOC
-! one_e_dm_no_core_and_grad_alpha_in_r(1,i,i_state) = d\dx n_alpha(r_i,istate) without core orbitals
-! one_e_dm_no_core_and_grad_alpha_in_r(2,i,i_state) = d\dy n_alpha(r_i,istate) without core orbitals
-! one_e_dm_no_core_and_grad_alpha_in_r(3,i,i_state) = d\dz n_alpha(r_i,istate) without core orbitals
-! one_e_dm_no_core_and_grad_alpha_in_r(4,i,i_state) = n_alpha(r_i,istate) without core orbitals
-! where r_i is the ith point of the grid and istate is the state number
- END_DOC
+ BEGIN_PROVIDER [double precision, elec_beta_num_grid_becke , (N_states) ]
+&BEGIN_PROVIDER [double precision, elec_alpha_num_grid_becke , (N_states) ]
+&BEGIN_PROVIDER [double precision, elec_num_grid_becke , (N_states) ]
implicit none
- integer :: i,j,k,l,m,istate
- double precision :: contrib
- double precision :: r(3)
- double precision, allocatable :: aos_array(:),grad_aos_array(:,:)
- double precision, allocatable :: dm_a(:),dm_b(:), dm_a_grad(:,:), dm_b_grad(:,:)
- allocate(dm_a(N_states),dm_b(N_states), dm_a_grad(3,N_states), dm_b_grad(3,N_states))
- allocate(aos_array(ao_num),grad_aos_array(3,ao_num))
+ BEGIN_DOC
+ ! number of electrons when the one-e alpha/beta densities are numerically integrated on the DFT grid
+ !
+ ! !!!!! WARNING !!!! if no_core_density = .True. then all core electrons are removed
+ END_DOC
+ integer :: i,istate
+ double precision :: r(3),weight
do istate = 1, N_states
do i = 1, n_points_final_grid
- r(1) = final_grid_points(1,i)
- r(2) = final_grid_points(2,i)
- r(3) = final_grid_points(3,i)
- !!!! Works also with the ao basis
- call dens_grad_a_b_no_core_and_aos_grad_aos_at_r(r,dm_a,dm_b, dm_a_grad, dm_b_grad, aos_array, grad_aos_array)
- one_e_dm_no_core_and_grad_alpha_in_r(1,i,istate) = dm_a_grad(1,istate)
- one_e_dm_no_core_and_grad_alpha_in_r(2,i,istate) = dm_a_grad(2,istate)
- one_e_dm_no_core_and_grad_alpha_in_r(3,i,istate) = dm_a_grad(3,istate)
- one_e_dm_no_core_and_grad_alpha_in_r(4,i,istate) = dm_a(istate)
-
- one_e_dm_no_core_and_grad_beta_in_r(1,i,istate) = dm_b_grad(1,istate)
- one_e_dm_no_core_and_grad_beta_in_r(2,i,istate) = dm_b_grad(2,istate)
- one_e_dm_no_core_and_grad_beta_in_r(3,i,istate) = dm_b_grad(3,istate)
- one_e_dm_no_core_and_grad_beta_in_r(4,i,istate) = dm_b(istate)
+ r(1) = final_grid_points(1,i)
+ r(2) = final_grid_points(2,i)
+ r(3) = final_grid_points(3,i)
+ weight = final_weight_at_r_vector(i)
+
+ elec_alpha_num_grid_becke(istate) += one_e_dm_and_grad_alpha_in_r(4,i,istate) * weight
+ elec_beta_num_grid_becke(istate) += one_e_dm_and_grad_beta_in_r(4,i,istate) * weight
enddo
+ elec_num_grid_becke(istate) = elec_alpha_num_grid_becke(istate) + elec_beta_num_grid_becke(istate)
enddo
END_PROVIDER
diff --git a/src/dft_utils_in_r/dm_in_r_routines.irp.f b/src/dft_utils_in_r/dm_in_r_routines.irp.f
new file mode 100644
index 00000000..6fa99e22
--- /dev/null
+++ b/src/dft_utils_in_r/dm_in_r_routines.irp.f
@@ -0,0 +1,290 @@
+
+subroutine dm_dft_alpha_beta_at_r(r,dm_a,dm_b)
+ implicit none
+ BEGIN_DOC
+! input: r(1) ==> r(1) = x, r(2) = y, r(3) = z
+! output : dm_a = alpha density evaluated at r(3)
+! output : dm_b = beta density evaluated at r(3)
+ END_DOC
+ double precision, intent(in) :: r(3)
+ double precision, intent(out) :: dm_a(N_states),dm_b(N_states)
+ integer :: istate
+ double precision :: aos_array(ao_num),aos_array_bis(ao_num),u_dot_v
+ call give_all_aos_at_r(r,aos_array)
+ do istate = 1, N_states
+ aos_array_bis = aos_array
+ ! alpha density
+ call dgemv('N',ao_num,ao_num,1.d0,one_e_dm_alpha_ao_for_dft(1,1,istate),ao_num,aos_array,1,0.d0,aos_array_bis,1)
+ dm_a(istate) = u_dot_v(aos_array,aos_array_bis,ao_num)
+ ! beta density
+ aos_array_bis = aos_array
+ call dgemv('N',ao_num,ao_num,1.d0,one_e_dm_beta_ao_for_dft(1,1,istate),ao_num,aos_array,1,0.d0,aos_array_bis,1)
+ dm_b(istate) = u_dot_v(aos_array,aos_array_bis,ao_num)
+ enddo
+end
+
+
+subroutine dm_dft_alpha_beta_and_all_aos_at_r(r,dm_a,dm_b,aos_array)
+ BEGIN_DOC
+! input: r(1) ==> r(1) = x, r(2) = y, r(3) = z
+! output : dm_a = alpha density evaluated at r
+! output : dm_b = beta density evaluated at r
+! output : aos_array(i) = ao(i) evaluated at r
+ END_DOC
+ implicit none
+ double precision, intent(in) :: r(3)
+ double precision, intent(out) :: dm_a(N_states),dm_b(N_states)
+ double precision, intent(out) :: aos_array(ao_num)
+ integer :: istate
+ double precision :: aos_array_bis(ao_num),u_dot_v
+ call give_all_aos_at_r(r,aos_array)
+ do istate = 1, N_states
+ aos_array_bis = aos_array
+ ! alpha density
+ call dsymv('U',ao_num,1.d0,one_e_dm_alpha_ao_for_dft(1,1,istate),size(one_e_dm_alpha_ao_for_dft,1),aos_array,1,0.d0,aos_array_bis,1)
+ dm_a(istate) = u_dot_v(aos_array,aos_array_bis,ao_num)
+ ! beta density
+ aos_array_bis = aos_array
+ call dsymv('U',ao_num,1.d0,one_e_dm_beta_ao_for_dft(1,1,istate),size(one_e_dm_beta_ao_for_dft,1),aos_array,1,0.d0,aos_array_bis,1)
+ dm_b(istate) = u_dot_v(aos_array,aos_array_bis,ao_num)
+ enddo
+end
+
+
+
+ subroutine density_and_grad_alpha_beta_and_all_aos_and_grad_aos_at_r(r,dm_a,dm_b, grad_dm_a, grad_dm_b, aos_array, grad_aos_array)
+ implicit none
+ BEGIN_DOC
+! input:
+!
+! * r(1) ==> r(1) = x, r(2) = y, r(3) = z
+!
+! output:
+!
+! * dm_a = alpha density evaluated at r
+! * dm_b = beta density evaluated at r
+! * aos_array(i) = ao(i) evaluated at r
+! * grad_dm_a(1) = X gradient of the alpha density evaluated in r
+! * grad_dm_a(1) = X gradient of the beta density evaluated in r
+! * grad_aos_array(1) = X gradient of the aos(i) evaluated at r
+!
+ END_DOC
+ double precision, intent(in) :: r(3)
+ double precision, intent(out) :: dm_a(N_states),dm_b(N_states)
+ double precision, intent(out) :: grad_dm_a(3,N_states),grad_dm_b(3,N_states)
+ double precision, intent(out) :: grad_aos_array(3,ao_num)
+ integer :: i,j,istate
+ double precision :: aos_array(ao_num),aos_array_bis(ao_num),u_dot_v
+ double precision :: aos_grad_array(ao_num,3), aos_grad_array_bis(ao_num,3)
+
+ call give_all_aos_and_grad_at_r(r,aos_array,grad_aos_array)
+ do i = 1, ao_num
+ do j = 1, 3
+ aos_grad_array(i,j) = grad_aos_array(j,i)
+ enddo
+ enddo
+
+ do istate = 1, N_states
+ ! alpha density
+ ! aos_array_bis = \rho_ao * aos_array
+ call dsymv('U',ao_num,1.d0,one_e_dm_alpha_ao_for_dft(1,1,istate),size(one_e_dm_alpha_ao_for_dft,1),aos_array,1,0.d0,aos_array_bis,1)
+ dm_a(istate) = u_dot_v(aos_array,aos_array_bis,ao_num)
+
+ ! grad_dm(1) = \sum_i aos_grad_array(i,1) * aos_array_bis(i)
+ grad_dm_a(1,istate) = u_dot_v(aos_grad_array(1,1),aos_array_bis,ao_num)
+ grad_dm_a(2,istate) = u_dot_v(aos_grad_array(1,2),aos_array_bis,ao_num)
+ grad_dm_a(3,istate) = u_dot_v(aos_grad_array(1,3),aos_array_bis,ao_num)
+ ! aos_grad_array_bis = \rho_ao * aos_grad_array
+
+ ! beta density
+ call dsymv('U',ao_num,1.d0,one_e_dm_beta_ao_for_dft(1,1,istate),size(one_e_dm_beta_ao_for_dft,1),aos_array,1,0.d0,aos_array_bis,1)
+ dm_b(istate) = u_dot_v(aos_array,aos_array_bis,ao_num)
+
+ ! grad_dm(1) = \sum_i aos_grad_array(i,1) * aos_array_bis(i)
+ grad_dm_b(1,istate) = u_dot_v(aos_grad_array(1,1),aos_array_bis,ao_num)
+ grad_dm_b(2,istate) = u_dot_v(aos_grad_array(1,2),aos_array_bis,ao_num)
+ grad_dm_b(3,istate) = u_dot_v(aos_grad_array(1,3),aos_array_bis,ao_num)
+ ! aos_grad_array_bis = \rho_ao * aos_grad_array
+ enddo
+ grad_dm_a *= 2.d0
+ grad_dm_b *= 2.d0
+ end
+
+
+
+ subroutine density_and_grad_lapl_alpha_beta_and_all_aos_and_grad_aos_at_r(r,dm_a,dm_b, grad_dm_a, grad_dm_b, lapl_dm_a, lapl_dm_b, aos_array, grad_aos_array, lapl_aos_array)
+ implicit none
+ BEGIN_DOC
+! input:
+!
+! * r(1) ==> r(1) = x, r(2) = y, r(3) = z
+!
+! output:
+!
+! * dm_a = alpha density evaluated at r
+! * dm_b = beta density evaluated at r
+! * aos_array(i) = ao(i) evaluated at r
+! * grad_dm_a(1) = X gradient of the alpha density evaluated in r
+! * grad_dm_a(1) = X gradient of the beta density evaluated in r
+! * grad_aos_array(1) = X gradient of the aos(i) evaluated at r
+!
+ END_DOC
+ double precision, intent(in) :: r(3)
+ double precision, intent(out) :: dm_a(N_states),dm_b(N_states)
+ double precision, intent(out) :: grad_dm_a(3,N_states),grad_dm_b(3,N_states)
+ double precision, intent(out) :: lapl_dm_a(3,N_states),lapl_dm_b(3,N_states)
+ double precision, intent(out) :: grad_aos_array(3,ao_num)
+ double precision, intent(out) :: lapl_aos_array(3,ao_num)
+ integer :: i,j,istate
+ double precision :: aos_array(ao_num),aos_array_bis(ao_num),u_dot_v
+ double precision :: aos_grad_array(ao_num,3), aos_grad_array_bis(ao_num,3)
+ double precision :: aos_lapl_array(ao_num,3)
+
+ call give_all_aos_and_grad_and_lapl_at_r(r,aos_array,grad_aos_array,lapl_aos_array)
+ do i = 1, ao_num
+ do j = 1, 3
+ aos_grad_array(i,j) = grad_aos_array(j,i)
+ aos_lapl_array(i,j) = lapl_aos_array(j,i)
+ enddo
+ enddo
+
+ do istate = 1, N_states
+ ! alpha density
+ ! aos_array_bis = \rho_ao * aos_array
+ call dsymv('U',ao_num,1.d0,one_e_dm_alpha_ao_for_dft(1,1,istate),size(one_e_dm_alpha_ao_for_dft,1),aos_array,1,0.d0,aos_array_bis,1)
+ dm_a(istate) = u_dot_v(aos_array,aos_array_bis,ao_num)
+
+ ! grad_dm(1) = \sum_i aos_grad_array(i,1) * aos_array_bis(i)
+ grad_dm_a(1,istate) = u_dot_v(aos_grad_array(1,1),aos_array_bis,ao_num)
+ grad_dm_a(2,istate) = u_dot_v(aos_grad_array(1,2),aos_array_bis,ao_num)
+ grad_dm_a(3,istate) = u_dot_v(aos_grad_array(1,3),aos_array_bis,ao_num)
+
+ ! lapl_dm(1) = \sum_i aos_lapl_array(i,1) * aos_array_bis(i)
+ lapl_dm_a(1,istate) = 2.d0 * u_dot_v(aos_lapl_array(1,1),aos_array_bis,ao_num)
+ lapl_dm_a(2,istate) = 2.d0 * u_dot_v(aos_lapl_array(1,2),aos_array_bis,ao_num)
+ lapl_dm_a(3,istate) = 2.d0 * u_dot_v(aos_lapl_array(1,3),aos_array_bis,ao_num)
+
+ ! aos_grad_array_bis(1) = \rho_ao * aos_grad_array(1)
+ call dsymv('U',ao_num,1.d0,one_e_dm_alpha_ao_for_dft(1,1,istate),size(one_e_dm_alpha_ao_for_dft,1),aos_grad_array(1,1),1,0.d0,aos_grad_array_bis(1,1),1)
+ call dsymv('U',ao_num,1.d0,one_e_dm_alpha_ao_for_dft(1,1,istate),size(one_e_dm_alpha_ao_for_dft,1),aos_grad_array(1,2),1,0.d0,aos_grad_array_bis(1,2),1)
+ call dsymv('U',ao_num,1.d0,one_e_dm_alpha_ao_for_dft(1,1,istate),size(one_e_dm_alpha_ao_for_dft,1),aos_grad_array(1,3),1,0.d0,aos_grad_array_bis(1,3),1)
+ ! lapl_dm(1) += \sum_i aos_grad_array(i,1) * aos_grad_array_bis(i)
+ lapl_dm_a(1,istate) += 2.d0 * u_dot_v(aos_grad_array(1,1),aos_grad_array_bis,ao_num)
+ lapl_dm_a(2,istate) += 2.d0 * u_dot_v(aos_grad_array(1,2),aos_grad_array_bis,ao_num)
+ lapl_dm_a(3,istate) += 2.d0 * u_dot_v(aos_grad_array(1,3),aos_grad_array_bis,ao_num)
+
+
+ ! beta density
+ call dsymv('U',ao_num,1.d0,one_e_dm_beta_ao_for_dft(1,1,istate),size(one_e_dm_beta_ao_for_dft,1),aos_array,1,0.d0,aos_array_bis,1)
+ dm_b(istate) = u_dot_v(aos_array,aos_array_bis,ao_num)
+
+ ! grad_dm(1) = \sum_i aos_grad_array(i,1) * aos_array_bis(i)
+ grad_dm_b(1,istate) = u_dot_v(aos_grad_array(1,1),aos_array_bis,ao_num)
+ grad_dm_b(2,istate) = u_dot_v(aos_grad_array(1,2),aos_array_bis,ao_num)
+ grad_dm_b(3,istate) = u_dot_v(aos_grad_array(1,3),aos_array_bis,ao_num)
+
+ ! lapl_dm(1) = \sum_i aos_lapl_array(i,1) * aos_array_bis(i)
+ lapl_dm_b(1,istate) = 2.d0 * u_dot_v(aos_lapl_array(1,1),aos_array_bis,ao_num)
+ lapl_dm_b(2,istate) = 2.d0 * u_dot_v(aos_lapl_array(1,2),aos_array_bis,ao_num)
+ lapl_dm_b(3,istate) = 2.d0 * u_dot_v(aos_lapl_array(1,3),aos_array_bis,ao_num)
+
+ ! aos_grad_array_bis(1) = \rho_ao * aos_grad_array(1)
+ call dsymv('U',ao_num,1.d0,one_e_dm_alpha_ao_for_dft(1,1,istate),size(one_e_dm_alpha_ao_for_dft,1),aos_grad_array(1,1),1,0.d0,aos_grad_array_bis(1,1),1)
+ call dsymv('U',ao_num,1.d0,one_e_dm_alpha_ao_for_dft(1,1,istate),size(one_e_dm_alpha_ao_for_dft,1),aos_grad_array(1,2),1,0.d0,aos_grad_array_bis(1,2),1)
+ call dsymv('U',ao_num,1.d0,one_e_dm_alpha_ao_for_dft(1,1,istate),size(one_e_dm_alpha_ao_for_dft,1),aos_grad_array(1,3),1,0.d0,aos_grad_array_bis(1,3),1)
+ ! lapl_dm(1) += \sum_i aos_grad_array(i,1) * aos_grad_array_bis(i)
+ lapl_dm_b(1,istate) += 2.d0 * u_dot_v(aos_grad_array(1,1),aos_grad_array_bis,ao_num)
+ lapl_dm_b(2,istate) += 2.d0 * u_dot_v(aos_grad_array(1,2),aos_grad_array_bis,ao_num)
+ lapl_dm_b(3,istate) += 2.d0 * u_dot_v(aos_grad_array(1,3),aos_grad_array_bis,ao_num)
+ enddo
+ grad_dm_a *= 2.d0
+ grad_dm_b *= 2.d0
+
+ end
+
+
+
+
+subroutine dm_dft_alpha_beta_no_core_at_r(r,dm_a,dm_b)
+ implicit none
+ BEGIN_DOC
+! input: r(1) ==> r(1) = x, r(2) = y, r(3) = z
+! output : dm_a = alpha density evaluated at r(3) without the core orbitals
+! output : dm_b = beta density evaluated at r(3) without the core orbitals
+ END_DOC
+ double precision, intent(in) :: r(3)
+ double precision, intent(out) :: dm_a(N_states),dm_b(N_states)
+ integer :: istate
+ double precision :: aos_array(ao_num),aos_array_bis(ao_num),u_dot_v
+ call give_all_aos_at_r(r,aos_array)
+ do istate = 1, N_states
+ aos_array_bis = aos_array
+ ! alpha density
+ call dgemv('N',ao_num,ao_num,1.d0,one_e_dm_alpha_ao_for_dft_no_core(1,1,istate),ao_num,aos_array,1,0.d0,aos_array_bis,1)
+ dm_a(istate) = u_dot_v(aos_array,aos_array_bis,ao_num)
+ ! beta density
+ aos_array_bis = aos_array
+ call dgemv('N',ao_num,ao_num,1.d0,one_e_dm_beta_ao_for_dft_no_core(1,1,istate),ao_num,aos_array,1,0.d0,aos_array_bis,1)
+ dm_b(istate) = u_dot_v(aos_array,aos_array_bis,ao_num)
+ enddo
+end
+
+ subroutine dens_grad_a_b_no_core_and_aos_grad_aos_at_r(r,dm_a,dm_b, grad_dm_a, grad_dm_b, aos_array, grad_aos_array)
+ implicit none
+ BEGIN_DOC
+! input:
+!
+! * r(1) ==> r(1) = x, r(2) = y, r(3) = z
+!
+! output:
+!
+! * dm_a = alpha density evaluated at r without the core orbitals
+! * dm_b = beta density evaluated at r without the core orbitals
+! * aos_array(i) = ao(i) evaluated at r without the core orbitals
+! * grad_dm_a(1) = X gradient of the alpha density evaluated in r without the core orbitals
+! * grad_dm_a(1) = X gradient of the beta density evaluated in r without the core orbitals
+! * grad_aos_array(1) = X gradient of the aos(i) evaluated at r
+!
+ END_DOC
+ double precision, intent(in) :: r(3)
+ double precision, intent(out) :: dm_a(N_states),dm_b(N_states)
+ double precision, intent(out) :: grad_dm_a(3,N_states),grad_dm_b(3,N_states)
+ double precision, intent(out) :: grad_aos_array(3,ao_num)
+ integer :: i,j,istate
+ double precision :: aos_array(ao_num),aos_array_bis(ao_num),u_dot_v
+ double precision :: aos_grad_array(ao_num,3), aos_grad_array_bis(ao_num,3)
+
+ call give_all_aos_and_grad_at_r(r,aos_array,grad_aos_array)
+ do i = 1, ao_num
+ do j = 1, 3
+ aos_grad_array(i,j) = grad_aos_array(j,i)
+ enddo
+ enddo
+
+ do istate = 1, N_states
+ ! alpha density
+ ! aos_array_bis = \rho_ao * aos_array
+ call dsymv('U',ao_num,1.d0,one_e_dm_alpha_ao_for_dft_no_core(1,1,istate),size(one_e_dm_alpha_ao_for_dft_no_core,1),aos_array,1,0.d0,aos_array_bis,1)
+ dm_a(istate) = u_dot_v(aos_array,aos_array_bis,ao_num)
+
+ ! grad_dm(1) = \sum_i aos_grad_array(i,1) * aos_array_bis(i)
+ grad_dm_a(1,istate) = u_dot_v(aos_grad_array(1,1),aos_array_bis,ao_num)
+ grad_dm_a(2,istate) = u_dot_v(aos_grad_array(1,2),aos_array_bis,ao_num)
+ grad_dm_a(3,istate) = u_dot_v(aos_grad_array(1,3),aos_array_bis,ao_num)
+ ! aos_grad_array_bis = \rho_ao * aos_grad_array
+
+ ! beta density
+ call dsymv('U',ao_num,1.d0,one_e_dm_beta_ao_for_dft_no_core(1,1,istate),size(one_e_dm_beta_ao_for_dft_no_core,1),aos_array,1,0.d0,aos_array_bis,1)
+ dm_b(istate) = u_dot_v(aos_array,aos_array_bis,ao_num)
+
+ ! grad_dm(1) = \sum_i aos_grad_array(i,1) * aos_array_bis(i)
+ grad_dm_b(1,istate) = u_dot_v(aos_grad_array(1,1),aos_array_bis,ao_num)
+ grad_dm_b(2,istate) = u_dot_v(aos_grad_array(1,2),aos_array_bis,ao_num)
+ grad_dm_b(3,istate) = u_dot_v(aos_grad_array(1,3),aos_array_bis,ao_num)
+ ! aos_grad_array_bis = \rho_ao * aos_grad_array
+ enddo
+ grad_dm_a *= 2.d0
+ grad_dm_b *= 2.d0
+ end
+
+
diff --git a/src/dft_utils_in_r/mo_in_r.irp.f b/src/dft_utils_in_r/mo_in_r.irp.f
index bfcc8abb..81863c3a 100644
--- a/src/dft_utils_in_r/mo_in_r.irp.f
+++ b/src/dft_utils_in_r/mo_in_r.irp.f
@@ -1,10 +1,7 @@
BEGIN_PROVIDER[double precision, mos_in_r_array, (mo_num,n_points_final_grid)]
-&BEGIN_PROVIDER[double precision, mos_in_r_array_transp,(n_points_final_grid,mo_num)]
implicit none
BEGIN_DOC
! mos_in_r_array(i,j) = value of the ith mo on the jth grid point
- !
- ! mos_in_r_array_transp(i,j) = value of the jth mo on the ith grid point
END_DOC
integer :: i,j
double precision :: mos_array(mo_num), r(3)
@@ -15,14 +12,49 @@
call give_all_mos_at_r(r,mos_array)
do j = 1, mo_num
mos_in_r_array(j,i) = mos_array(j)
- mos_in_r_array_transp(i,j) = mos_array(j)
+ enddo
+ enddo
+ END_PROVIDER
+
+ BEGIN_PROVIDER[double precision, mos_in_r_array_omp, (mo_num,n_points_final_grid)]
+ implicit none
+ BEGIN_DOC
+ ! mos_in_r_array(i,j) = value of the ith mo on the jth grid point
+ END_DOC
+ integer :: i,j
+ double precision :: mos_array(mo_num), r(3)
+ !$OMP PARALLEL DO &
+ !$OMP DEFAULT (NONE) &
+ !$OMP PRIVATE (i,r,mos_array,j) &
+ !$OMP SHARED(mos_in_r_array_omp,n_points_final_grid,mo_num,final_grid_points)
+ do i = 1, n_points_final_grid
+ r(1) = final_grid_points(1,i)
+ r(2) = final_grid_points(2,i)
+ r(3) = final_grid_points(3,i)
+ call give_all_mos_at_r(r,mos_array)
+ do j = 1, mo_num
+ mos_in_r_array_omp(j,i) = mos_array(j)
+ enddo
+ enddo
+ !$OMP END PARALLEL DO
+ END_PROVIDER
+
+
+ BEGIN_PROVIDER[double precision, mos_in_r_array_transp,(n_points_final_grid,mo_num)]
+ implicit none
+ BEGIN_DOC
+ ! mos_in_r_array_transp(i,j) = value of the jth mo on the ith grid point
+ END_DOC
+ integer :: i,j
+ do i = 1, n_points_final_grid
+ do j = 1, mo_num
+ mos_in_r_array_transp(i,j) = mos_in_r_array(j,i)
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER[double precision, mos_grad_in_r_array,(mo_num,n_points_final_grid,3)]
-&BEGIN_PROVIDER[double precision, mos_grad_in_r_array_tranp,(3,mo_num,n_points_final_grid)]
implicit none
BEGIN_DOC
! mos_grad_in_r_array(i,j,k) = value of the kth component of the gradient of ith mo on the jth grid point
@@ -32,12 +64,22 @@
! k = 1 : x, k= 2, y, k 3, z
END_DOC
integer :: m
- print*,'mo_num,n_points_final_grid',mo_num,n_points_final_grid
mos_grad_in_r_array = 0.d0
do m=1,3
call dgemm('N','N',mo_num,n_points_final_grid,ao_num,1.d0,mo_coef_transp,mo_num,aos_grad_in_r_array(1,1,m),ao_num,0.d0,mos_grad_in_r_array(1,1,m),mo_num)
enddo
+ END_PROVIDER
+
+ BEGIN_PROVIDER[double precision, mos_grad_in_r_array_tranp,(3,mo_num,n_points_final_grid)]
+ implicit none
+ BEGIN_DOC
+ ! mos_grad_in_r_array_transp(i,j,k) = value of the kth component of the gradient of jth mo on the ith grid point
+ !
+ ! k = 1 : x, k= 2, y, k 3, z
+ END_DOC
+ integer :: m
integer :: i,j
+ mos_grad_in_r_array = 0.d0
do i = 1, n_points_final_grid
do j = 1, mo_num
do m = 1, 3
diff --git a/src/dft_utils_one_e/NEED b/src/dft_utils_one_e/NEED
deleted file mode 100644
index 3bebd333..00000000
--- a/src/dft_utils_one_e/NEED
+++ /dev/null
@@ -1,8 +0,0 @@
-density_for_dft
-dft_utils_in_r
-mo_one_e_ints
-mo_two_e_ints
-ao_one_e_ints
-ao_two_e_ints
-mo_two_e_erf_ints
-ao_two_e_erf_ints
diff --git a/src/dft_utils_one_e/ec_lyp.irp.f b/src/dft_utils_one_e/ec_lyp.irp.f
deleted file mode 100644
index 22d15a9c..00000000
--- a/src/dft_utils_one_e/ec_lyp.irp.f
+++ /dev/null
@@ -1,125 +0,0 @@
-subroutine give_all_stuffs_in_r_for_lyp_88(r,rho,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho_2)
- implicit none
- double precision, intent(in) :: r(3)
- double precision, intent(out) :: rho_a(N_states),rho_b(N_states),grad_rho_a_2(N_states),grad_rho_b_2(N_states),grad_rho_2(N_states),rho(N_states)
- double precision :: grad_rho_a(3,N_states),grad_rho_b(3,N_states),grad_rho_a_b(N_states)
- double precision :: grad_aos_array(3,ao_num),aos_array(ao_num)
-
- call density_and_grad_alpha_beta_and_all_aos_and_grad_aos_at_r(r,rho_a,rho_b, grad_rho_a, grad_rho_b, aos_array, grad_aos_array)
- integer :: i,istate
- rho = rho_a + rho_b
- grad_rho_a_2 = 0.d0
- grad_rho_b_2 = 0.d0
- grad_rho_a_b = 0.d0
- do istate = 1, N_states
- do i = 1, 3
- grad_rho_a_2(istate) += grad_rho_a(i,istate) * grad_rho_a(i,istate)
- grad_rho_b_2(istate) += grad_rho_b(i,istate) * grad_rho_b(i,istate)
- grad_rho_a_b(istate) += grad_rho_a(i,istate) * grad_rho_b(i,istate)
- enddo
- enddo
- grad_rho_2 = grad_rho_a_2 + grad_rho_b_2 + 2.d0 * grad_rho_a_b
-
-end
-
-
-double precision function ec_lyp_88(rho,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho_2)
-
- implicit none
-
- BEGIN_DOC
-! LYP functional of the Lee, Yan, Parr, Phys. Rev B 1988, Vol 37, page 785.
-! The expression used is the one by Miehlich, Savin, Stoll, Preuss, CPL, 1989 which gets rid of the laplacian of the density
- END_DOC
-
- include 'constants.include.F'
-
-! Input variables
- double precision, intent(in) :: rho,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho_2
-! Local variables
- double precision :: a,b,c,d,c_f,omega,delta
- double precision :: rho_13,rho_inv_13,rho_83,rho_113,rho_inv_113,denom
- double precision :: thr,huge_num,rho_inv
- double precision :: cst_2_113,cst_8_3,rho_2,rho_a_2,rho_b_2
- double precision :: tmp1,tmp2,tmp3,tmp4
- double precision :: big1,big2,big3
-
-
-! Constants of the LYP correlation functional
-
- a = 0.04918d0
- b = 0.132d0
- c = 0.2533d0
- d = 0.349d0
-
- ec_lyp_88 = 0.d0
-
- thr = 1d-15
- huge_num = 1.d0/thr
- if(dabs(rho_a).lt.thr)then
- return
- endif
-
- if(dabs(rho_b).lt.thr)then
- return
- endif
-
- if(rho.lt.0.d0)then
- print*,'pb !! rho.lt.0.d0'
- stop
- endif
-
- rho_13 = rho**(1.d0/3.d0)
- rho_113 = rho**(11.d0/3.d0)
-
- if(dabs(rho_13) < thr) then
- rho_inv_13 = huge_num
- else
- rho_inv_13 = 1.d0/rho_13
- endif
-
- if (dabs(rho_113) < thr) then
- rho_inv_113 = huge_num
- else
- rho_inv_113 = 1.d0/rho_113
- endif
-
- if (dabs(rho) < thr) then
- rho_inv = huge_num
- else
- rho_inv = 1.d0/rho
- endif
-
-! Useful quantities to predefine
-
- denom = 1d0/(1d0 + d*rho_inv_13)
- omega = rho_inv_113*exp(-c*rho_inv_13)*denom
- delta = c*rho_inv_13 + d*rho_inv_13*denom
- c_f = 0.3d0*(3.d0*pi*pi)**(2.d0/3.d0)
-
- rho_2 = rho *rho
- rho_a_2 = rho_a*rho_a
- rho_b_2 = rho_b*rho_b
-
- cst_2_113 = 2.d0**(11.d0/3.d0)
- cst_8_3 = 8.d0/3.d0
-
- ! first term in the equation (2) of Preuss CPL, 1989
-
- big1 = 4.d0*denom*rho_a*rho_b*rho_inv
-
- tmp1 = cst_2_113*c_f*(rho_a**cst_8_3 + rho_b**cst_8_3)
- tmp2 = (47.d0/18.d0 - 7.d0/18.d0*delta)*grad_rho_2
- tmp3 = - (5d0/2d0 - 1.d0/18d0*delta)*(grad_rho_a_2 + grad_rho_b_2)
- tmp4 = - (delta - 11d0)/9d0*(rho_a*rho_inv*grad_rho_a_2 + rho_b*rho_inv*grad_rho_b_2)
- big2 = rho_a*rho_b*(tmp1 + tmp2 + tmp3 + tmp4)
-
- tmp1 = -2d0/3d0*rho_2*grad_rho_2
- tmp2 = grad_rho_b_2*(2d0/3d0*rho_2 - rho_a_2)
- tmp3 = grad_rho_a_2*(2d0/3d0*rho_2 - rho_b_2)
- big3 = tmp1 + tmp2 + tmp3
-
- ec_lyp_88 = -a*big1 -a*b*omega*big2 -a*b*omega*big3
-
-end
-
diff --git a/src/dft_utils_one_e/ec_lyp_2.irp.f b/src/dft_utils_one_e/ec_lyp_2.irp.f
deleted file mode 100644
index e97a0e00..00000000
--- a/src/dft_utils_one_e/ec_lyp_2.irp.f
+++ /dev/null
@@ -1,28 +0,0 @@
-double precision function ec_lyp2(RhoA,RhoB,GA,GB,GAB)
- include 'constants.include.F'
- implicit none
- double precision, intent(in) :: RhoA,RhoB,GA,GB,GAB
- double precision :: Tol,caa,cab,cac,cad,cae,RA,RB,comega,cdelta,cLaa,cLbb,cLab,E
- ec_lyp2 = 0.d0
- Tol=1D-14
- E=2.718281828459045D0
- caa=0.04918D0
- cab=0.132D0
- cac=0.2533D0
- cad=0.349D0
- cae=(2D0**(11D0/3D0))*((3D0/10D0)*((3D0*(Pi**2D0))**(2D0/3D0)))
-
-
- RA = MAX(RhoA,0D0)
- RB = MAX(RhoB,0D0)
- IF ((RA.gt.Tol).OR.(RB.gt.Tol)) THEN
- IF ((RA.gt.Tol).AND.(RB.gt.Tol)) THEN
- comega = 1D0/(E**(cac/(RA+RB)**(1D0/3D0))*(RA+RB)**(10D0/3D0)*(cad+(RA+RB)**(1D0/3D0)))
- cdelta = (cac+cad+(cac*cad)/(RA+RB)**(1D0/3D0))/(cad+(RA+RB)**(1D0/3D0))
- cLaa = (cab*comega*RB*(RA-3D0*cdelta*RA-9D0*RB-((-11D0+cdelta)*RA**2D0)/(RA+RB)))/9D0
- cLbb = (cab*comega*RA*(-9D0*RA+(RB*(RA-3D0*cdelta*RA-4D0*(-3D0+cdelta)*RB))/(RA+RB)))/9D0
- cLab = cab*comega*(((47D0-7D0*cdelta)*RA*RB)/9D0-(4D0*(RA+RB)**2D0)/3D0)
- ec_lyp2 = -(caa*(cLaa*GA+cLab*GAB+cLbb*GB+cab*cae*comega*RA*RB*(RA**(8D0/3D0)+RB**(8D0/3D0))+(4D0*RA*RB)/(RA+RB+cad*(RA+RB)**(2D0/3D0))))
- endif
- endif
-end
diff --git a/src/dft_utils_one_e/ec_scan.irp.f b/src/dft_utils_one_e/ec_scan.irp.f
deleted file mode 100644
index 741129eb..00000000
--- a/src/dft_utils_one_e/ec_scan.irp.f
+++ /dev/null
@@ -1,99 +0,0 @@
-double precision function ec_scan(rho_a,rho_b,tau,grad_rho_2)
- include 'constants.include.F'
- implicit none
- double precision, intent(in) :: rho_a,rho_b,tau,grad_rho_2
- double precision :: cst_13,cst_23,cst_43,cst_53,rho_inv,cst_18,cst_3pi2
- double precision :: thr,nup,ndo,xi,s,spin_d,drho,drho2,rho,inv_1alph,e_c_lsda1,h0
- double precision :: rs,t_w,t_unif,ds_xi,alpha,fc_alpha,step_f,cst_1alph,beta_inf
- double precision :: c_1c,c_2c,d_c,e_c_ldsa1,h1,phi,t,beta_rs,gama,a,w_1,g_at2,phi_3,e_c_1
- double precision :: b_1c,b_2c,b_3c,dx_xi,gc_xi,e_c_lsda0,w_0,g_inf,cx_xi,x_inf,f0,e_c_0
- thr = 1.d-12
- nup = max(rho_a,thr)
- ndo = max(rho_b,thr)
- rho = nup + ndo
- ec_scan = 0.d0
- if((rho).lt.thr)return
- ! constants ...
- rho_inv = 1.d0/rho
- cst_13 = 1.d0/3.d0
- cst_23 = 2.d0 * cst_13
- cst_43 = 4.d0 * cst_13
- cst_53 = 5.d0 * cst_13
- cst_18 = 1.d0/8.d0
- cst_3pi2 = 3.d0 * pi*pi
- drho2 = max(grad_rho_2,thr)
- drho = dsqrt(drho2)
- if((nup-ndo).gt.0.d0)then
- spin_d = max(nup-ndo,thr)
- else
- spin_d = min(nup-ndo,-thr)
- endif
- c_1c = 0.64d0
- c_2c = 1.5d0
- d_c = 0.7d0
- b_1c = 0.0285764d0
- b_2c = 0.0889d0
- b_3c = 0.125541d0
- gama = 0.031091d0
- ! correlation energy lsda1
- call ec_only_lda_sr(0.d0,nup,ndo,e_c_lsda1)
-
- ! correlation energy per particle
- e_c_lsda1 = e_c_lsda1/rho
- xi = spin_d/rho
- rs = (cst_43 * pi * rho)**(-cst_13)
- s = drho/( 2.d0 * cst_3pi2**(cst_13) * rho**cst_43 )
- t_w = drho2 * cst_18 * rho_inv
- ds_xi = 0.5d0 * ( (1.d0+xi)**cst_53 + (1.d0 - xi)**cst_53)
- t_unif = 0.3d0 * (cst_3pi2)**cst_23 * rho**cst_53*ds_xi
- t_unif = max(t_unif,thr)
- alpha = (tau - t_w)/t_unif
- cst_1alph= 1.d0 - alpha
- if(cst_1alph.gt.0.d0)then
- cst_1alph= max(cst_1alph,thr)
- else
- cst_1alph= min(cst_1alph,-thr)
- endif
- inv_1alph= 1.d0/cst_1alph
- phi = 0.5d0 * ( (1.d0+xi)**cst_23 + (1.d0 - xi)**cst_23)
- phi_3 = phi*phi*phi
- t = (cst_3pi2/16.d0)**cst_13 * s / (phi * rs**0.5d0)
- w_1 = dexp(-e_c_lsda1/(gama * phi_3)) - 1.d0
- a = beta_rs(rs) /(gama * w_1)
- g_at2 = 1.d0/(1.d0 + 4.d0 * a*t*t)**0.25d0
- h1 = gama * phi_3 * dlog(1.d0 + w_1 * (1.d0 - g_at2))
- ! interpolation function
-
- if(cst_1alph.gt.0.d0)then
- fc_alpha = dexp(-c_1c * alpha * inv_1alph)
- else
- fc_alpha = - d_c * dexp(c_2c * inv_1alph)
- endif
- ! first part of the correlation energy
- e_c_1 = e_c_lsda1 + h1
-
- dx_xi = 0.5d0 * ( (1.d0+xi)**cst_43 + (1.d0 - xi)**cst_43)
- gc_xi = (1.d0 - 2.3631d0 * (dx_xi - 1.d0) ) * (1.d0 - xi**12.d0)
- e_c_lsda0= - b_1c / (1.d0 + b_2c * rs**0.5d0 + b_3c * rs)
- w_0 = dexp(-e_c_lsda0/b_1c) - 1.d0
- beta_inf = 0.066725d0 * 0.1d0 / 0.1778d0
- cx_xi = -3.d0/(4.d0*pi) * (9.d0 * pi/4.d0)**cst_13 * dx_xi
-
- x_inf = 0.128026d0
- f0 = -0.9d0
- g_inf = 1.d0/(1.d0 + 4.d0 * x_inf * s*s)**0.25d0
-
- h0 = b_1c * dlog(1.d0 + w_0 * (1.d0 - g_inf))
- e_c_0 = (e_c_lsda0 + h0) * gc_xi
-
- ec_scan = e_c_1 + fc_alpha * (e_c_0 - e_c_1)
-end
-
-
-double precision function beta_rs(rs)
- implicit none
- double precision, intent(in) ::rs
- beta_rs = 0.066725d0 * (1.d0 + 0.1d0 * rs)/(1.d0 + 0.1778d0 * rs)
-
-end
-
diff --git a/src/dft_utils_one_e/ec_scan_2.irp.f b/src/dft_utils_one_e/ec_scan_2.irp.f
deleted file mode 100644
index 4807b89f..00000000
--- a/src/dft_utils_one_e/ec_scan_2.irp.f
+++ /dev/null
@@ -1,100 +0,0 @@
-double precision function ec_scan(rho_a,rho_b,tau,grad_rho_2)
- include 'constants.include.F'
- implicit none
- double precision, intent(in) :: rho_a,rho_b,tau,grad_rho_2
- double precision :: cst_13,cst_23,cst_43,cst_53,rho_inv,cst_18,cst_3pi2
- double precision :: thr,nup,ndo,xi,s,spin_d,drho,drho2,rho,inv_1alph,e_c_lsda1,h0
- double precision :: rs,t_w,t_unif,ds_xi,alpha,fc_alpha,step_f,cst_1alph,beta_inf
- double precision :: c_1c,c_2c,d_c,e_c_ldsa1,h1,phi,t,beta_rs,gama,a,w_1,g_at2,phi_3,e_c_1
- double precision :: b_1c,b_2c,b_3c,dx_xi,gc_xi,e_c_lsda0,w_0,g_inf,cx_xi,x_inf,f0,e_c_0
- thr = 1.d-12
- nup = max(rho_a,thr)
- ndo = max(rho_b,thr)
- rho = nup + ndo
- ec_scan = 0.d0
- if((rho).lt.thr)return
- ! constants ...
- rho_inv = 1.d0/rho
- cst_13 = 1.d0/3.d0
- cst_23 = 2.d0 * cst_13
- cst_43 = 4.d0 * cst_13
- cst_53 = 5.d0 * cst_13
- cst_18 = 1.d0/8.d0
- cst_3pi2 = 3.d0 * pi*pi
- drho2 = max(grad_rho_2,thr)
- drho = dsqrt(drho2)
- if((nup-ndo).gt.0.d0)then
- spin_d = max(nup-ndo,thr)
- else
- spin_d = min(nup-ndo,-thr)
- endif
- c_1c = 0.64d0
- c_2c = 1.5d0
- d_c = 0.7d0
- b_1c = 0.0285764d0
- b_2c = 0.0889d0
- b_3c = 0.125541d0
- gama = 0.031091d0
- ! correlation energy lsda1
- call ec_only_lda_sr(0.d0,nup,ndo,e_c_lsda1)
-
- xi = spin_d/rho
- rs = (cst_43 * pi * rho)**(-cst_13)
- s = drho/( 2.d0 * cst_3pi2**(cst_13) * rho**cst_43 )
- t_w = drho2 * cst_18 * rho_inv
- ds_xi = 0.5d0 * ( (1.d0+xi)**cst_53 + (1.d0 - xi)**cst_53)
- t_unif = 0.3d0 * (cst_3pi2)**cst_23 * rho**cst_53*ds_xi
- t_unif = max(t_unif,thr)
- alpha = (tau - t_w)/t_unif
- cst_1alph= 1.d0 - alpha
- if(cst_1alph.gt.0.d0)then
- cst_1alph= max(cst_1alph,thr)
- else
- cst_1alph= min(cst_1alph,-thr)
- endif
- inv_1alph= 1.d0/cst_1alph
- phi = 0.5d0 * ( (1.d0+xi)**cst_23 + (1.d0 - xi)**cst_23)
- phi_3 = phi*phi*phi
- t = (cst_3pi2/16.d0)**cst_13 * s / (phi * rs**0.5d0)
- w_1 = dexp(-e_c_lsda1/(gama * phi_3)) - 1.d0
- a = beta_rs(rs) /(gama * w_1)
- g_at2 = 1.d0/(1.d0 + 4.d0 * a*t*t)**0.25d0
- h1 = gama * phi_3 * dlog(1.d0 + w_1 * (1.d0 - g_at2))
- ! interpolation function
- fc_alpha = dexp(-c_1c * alpha * inv_1alph) * step_f(cst_1alph) - d_c * dexp(c_2c * inv_1alph) * step_f(-cst_1alph)
- ! first part of the correlation energy
- e_c_1 = e_c_lsda1 + h1
-
- dx_xi = 0.5d0 * ( (1.d0+xi)**cst_43 + (1.d0 - xi)**cst_43)
- gc_xi = (1.d0 - 2.3631d0 * (dx_xi - 1.d0) ) * (1.d0 - xi**12.d0)
- e_c_lsda0= - b_1c / (1.d0 + b_2c * rs**0.5d0 + b_3c * rs)
- w_0 = dexp(-e_c_lsda0/b_1c) - 1.d0
- beta_inf = 0.066725d0 * 0.1d0 / 0.1778d0
- cx_xi = -3.d0/(4.d0*pi) * (9.d0 * pi/4.d0)**cst_13 * dx_xi
-
- x_inf = 0.128026d0
- f0 = -0.9d0
- g_inf = 1.d0/(1.d0 + 4.d0 * x_inf * s*s)**0.25d0
-
- h0 = b_1c * dlog(1.d0 + w_0 * (1.d0 - g_inf))
- e_c_0 = (e_c_lsda0 + h0) * gc_xi
-
- ec_scan = e_c_1 + fc_alpha * (e_c_0 - e_c_1)
-end
-
-double precision function step_f(x)
- implicit none
- double precision, intent(in) :: x
- if(x.lt.0.d0)then
- step_f = 0.d0
- else
- step_f = 1.d0
- endif
-end
-
-double precision function beta_rs(rs)
- implicit none
- double precision, intent(in) ::rs
- beta_rs = 0.066725d0 * (1.d0 + 0.1d0 * rs)/(1.d0 + 0.1778d0 * rs)
-
-end
diff --git a/src/dft_utils_one_e/effective_pot.irp.f b/src/dft_utils_one_e/effective_pot.irp.f
deleted file mode 100644
index cf36060a..00000000
--- a/src/dft_utils_one_e/effective_pot.irp.f
+++ /dev/null
@@ -1,48 +0,0 @@
- BEGIN_PROVIDER [double precision, effective_one_e_potential, (mo_num, mo_num,N_states)]
-&BEGIN_PROVIDER [double precision, effective_one_e_potential_without_kin, (mo_num, mo_num,N_states)]
- implicit none
- integer :: i,j,istate
- effective_one_e_potential = 0.d0
- BEGIN_DOC
-! Effective_one_e_potential(i,j) = $\rangle i_{MO}| v_{H}^{sr} |j_{MO}\rangle + \rangle i_{MO}| h_{core} |j_{MO}\rangle + \rangle i_{MO}|v_{xc} |j_{MO}\rangle$
-!
-! on the |MO| basis
-! Taking the expectation value does not provide any energy, but
-! effective_one_e_potential(i,j) is the potential coupling DFT and WFT part to
-! be used in any WFT calculation.
-!
- END_DOC
- do istate = 1, N_states
- do j = 1, mo_num
- do i = 1, mo_num
-
- effective_one_e_potential(i,j,istate) = short_range_Hartree_operator(i,j,istate) + mo_integrals_n_e(i,j) + mo_kinetic_integrals(i,j) &
- + 0.5d0 * (potential_x_alpha_mo(i,j,istate) + potential_c_alpha_mo(i,j,istate) &
- + potential_x_beta_mo(i,j,istate) + potential_c_beta_mo(i,j,istate) )
-
- effective_one_e_potential_without_kin(i,j,istate) = short_range_Hartree_operator(i,j,istate) + mo_integrals_n_e(i,j) &
- + 0.5d0 * (potential_x_alpha_mo(i,j,istate) + potential_c_alpha_mo(i,j,istate) &
- + potential_x_beta_mo(i,j,istate) + potential_c_beta_mo(i,j,istate) )
- enddo
- enddo
- enddo
-END_PROVIDER
-
-
- BEGIN_PROVIDER [double precision, ao_effective_one_e_potential, (ao_num, ao_num,N_states)]
-&BEGIN_PROVIDER [double precision, ao_effective_one_e_potential_without_kin, (ao_num, ao_num,N_states)]
- implicit none
- BEGIN_DOC
-! ao_effective_one_e_potential(i,j) = $\rangle i_{AO}| v_{H}^{sr} |j_{AO}\rangle + \rangle i_{AO}| h_{core} |j_{AO}\rangle + \rangle i_{AO}|v_{xc} |j_{AO}\rangle$
-!
- END_DOC
-
- integer :: istate
-
- do istate = 1, N_states
- call mo_to_ao_no_overlap(effective_one_e_potential(1,1,istate),size(effective_one_e_potential,1),ao_effective_one_e_potential(1,1,istate),size(ao_effective_one_e_potential,1))
-
- call mo_to_ao_no_overlap(effective_one_e_potential_without_kin(1,1,istate),size(effective_one_e_potential_without_kin,1),ao_effective_one_e_potential_without_kin(1,1,istate),size(ao_effective_one_e_potential_without_kin,1))
- enddo
-
-END_PROVIDER
diff --git a/src/dft_utils_one_e/mu_erf_dft.irp.f b/src/dft_utils_one_e/mu_erf_dft.irp.f
deleted file mode 100644
index 3a3a2f28..00000000
--- a/src/dft_utils_one_e/mu_erf_dft.irp.f
+++ /dev/null
@@ -1,8 +0,0 @@
-BEGIN_PROVIDER [double precision, mu_erf_dft]
- implicit none
- BEGIN_DOC
-! range separation parameter used in RS-DFT. It is set to mu_erf in order to be consistent with the two electrons integrals erf
- END_DOC
- mu_erf_dft = mu_erf
-
-END_PROVIDER
diff --git a/src/dft_utils_one_e/sr_exc.irp.f b/src/dft_utils_one_e/sr_exc.irp.f
deleted file mode 100644
index 3c5a6db5..00000000
--- a/src/dft_utils_one_e/sr_exc.irp.f
+++ /dev/null
@@ -1,86 +0,0 @@
-
-
- BEGIN_PROVIDER[double precision, energy_sr_x_lda, (N_states) ]
-&BEGIN_PROVIDER[double precision, energy_sr_c_lda, (N_states) ]
- implicit none
- BEGIN_DOC
-! exchange/correlation energy with the short range lda functional
- END_DOC
- integer :: istate,i,j
- double precision :: r(3)
- double precision :: mu,weight
- double precision :: e_c,vc_a,vc_b,e_x,vx_a,vx_b
- double precision, allocatable :: rhoa(:),rhob(:)
- allocate(rhoa(N_states), rhob(N_states))
- energy_sr_x_lda = 0.d0
- energy_sr_c_lda = 0.d0
- do istate = 1, N_states
- do i = 1, n_points_final_grid
- r(1) = final_grid_points(1,i)
- r(2) = final_grid_points(2,i)
- r(3) = final_grid_points(3,i)
- weight = final_weight_at_r_vector(i)
- rhoa(istate) = one_e_dm_alpha_at_r(i,istate)
- rhob(istate) = one_e_dm_beta_at_r(i,istate)
- call ec_lda_sr(mu_erf_dft,rhoa(istate),rhob(istate),e_c,vc_a,vc_b)
- call ex_lda_sr(mu_erf_dft,rhoa(istate),rhob(istate),e_x,vx_a,vx_b)
- energy_sr_x_lda(istate) += weight * e_x
- energy_sr_c_lda(istate) += weight * e_c
- enddo
- enddo
-
- END_PROVIDER
-
- BEGIN_PROVIDER[double precision, energy_sr_x_pbe, (N_states) ]
-&BEGIN_PROVIDER[double precision, energy_sr_c_pbe, (N_states) ]
- implicit none
- BEGIN_DOC
-! exchange/correlation energy with the short range pbe functional
- END_DOC
- integer :: istate,i,j,m
- double precision :: r(3)
- double precision :: mu,weight
- double precision, allocatable :: ex(:), ec(:)
- double precision, allocatable :: rho_a(:),rho_b(:),grad_rho_a(:,:),grad_rho_b(:,:),grad_rho_a_2(:),grad_rho_b_2(:),grad_rho_a_b(:)
- double precision, allocatable :: contrib_grad_xa(:,:),contrib_grad_xb(:,:),contrib_grad_ca(:,:),contrib_grad_cb(:,:)
- double precision, allocatable :: vc_rho_a(:), vc_rho_b(:), vx_rho_a(:), vx_rho_b(:)
- double precision, allocatable :: vx_grad_rho_a_2(:), vx_grad_rho_b_2(:), vx_grad_rho_a_b(:), vc_grad_rho_a_2(:), vc_grad_rho_b_2(:), vc_grad_rho_a_b(:)
- allocate(vc_rho_a(N_states), vc_rho_b(N_states), vx_rho_a(N_states), vx_rho_b(N_states))
- allocate(vx_grad_rho_a_2(N_states), vx_grad_rho_b_2(N_states), vx_grad_rho_a_b(N_states), vc_grad_rho_a_2(N_states), vc_grad_rho_b_2(N_states), vc_grad_rho_a_b(N_states))
-
-
- allocate(rho_a(N_states), rho_b(N_states),grad_rho_a(3,N_states),grad_rho_b(3,N_states))
- allocate(grad_rho_a_2(N_states),grad_rho_b_2(N_states),grad_rho_a_b(N_states), ex(N_states), ec(N_states))
- energy_sr_x_pbe = 0.d0
- energy_sr_c_pbe = 0.d0
- do istate = 1, N_states
- do i = 1, n_points_final_grid
- r(1) = final_grid_points(1,i)
- r(2) = final_grid_points(2,i)
- r(3) = final_grid_points(3,i)
- weight = final_weight_at_r_vector(i)
- rho_a(istate) = one_e_dm_and_grad_alpha_in_r(4,i,istate)
- rho_b(istate) = one_e_dm_and_grad_beta_in_r(4,i,istate)
- grad_rho_a(1:3,istate) = one_e_dm_and_grad_alpha_in_r(1:3,i,istate)
- grad_rho_b(1:3,istate) = one_e_dm_and_grad_beta_in_r(1:3,i,istate)
- grad_rho_a_2 = 0.d0
- grad_rho_b_2 = 0.d0
- grad_rho_a_b = 0.d0
- do m = 1, 3
- grad_rho_a_2(istate) += grad_rho_a(m,istate) * grad_rho_a(m,istate)
- grad_rho_b_2(istate) += grad_rho_b(m,istate) * grad_rho_b(m,istate)
- grad_rho_a_b(istate) += grad_rho_a(m,istate) * grad_rho_b(m,istate)
- enddo
-
- ! inputs
- call GGA_sr_type_functionals(r,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho_a_b, & ! outputs exchange
- ex,vx_rho_a,vx_rho_b,vx_grad_rho_a_2,vx_grad_rho_b_2,vx_grad_rho_a_b, & ! outputs correlation
- ec,vc_rho_a,vc_rho_b,vc_grad_rho_a_2,vc_grad_rho_b_2,vc_grad_rho_a_b )
- energy_sr_x_pbe += ex * weight
- energy_sr_c_pbe += ec * weight
- enddo
- enddo
-
-
-END_PROVIDER
-
diff --git a/src/dft_utils_one_e/utils.irp.f b/src/dft_utils_one_e/utils.irp.f
deleted file mode 100644
index 06ba4f30..00000000
--- a/src/dft_utils_one_e/utils.irp.f
+++ /dev/null
@@ -1,58 +0,0 @@
-
-subroutine GGA_sr_type_functionals(r,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho_a_b, &
- ex,vx_rho_a,vx_rho_b,vx_grad_rho_a_2,vx_grad_rho_b_2,vx_grad_rho_a_b, &
- ec,vc_rho_a,vc_rho_b,vc_grad_rho_a_2,vc_grad_rho_b_2,vc_grad_rho_a_b )
- implicit none
- BEGIN_DOC
- ! routine that helps in building the x/c potentials on the AO basis for a GGA functional with a short-range interaction
- END_DOC
- double precision, intent(in) :: r(3),rho_a(N_states),rho_b(N_states),grad_rho_a_2(N_states),grad_rho_b_2(N_states),grad_rho_a_b(N_states)
- double precision, intent(out) :: ex(N_states),vx_rho_a(N_states),vx_rho_b(N_states),vx_grad_rho_a_2(N_states),vx_grad_rho_b_2(N_states),vx_grad_rho_a_b(N_states)
- double precision, intent(out) :: ec(N_states),vc_rho_a(N_states),vc_rho_b(N_states),vc_grad_rho_a_2(N_states),vc_grad_rho_b_2(N_states),vc_grad_rho_a_b(N_states)
- integer :: istate
- double precision :: r2(3),dr2(3), local_potential,r12,dx2,mu
- do istate = 1, N_states
- call ex_pbe_sr(mu_erf_dft,rho_a(istate),rho_b(istate),grad_rho_a_2(istate),grad_rho_b_2(istate),grad_rho_a_b(istate),ex(istate),vx_rho_a(istate),vx_rho_b(istate),vx_grad_rho_a_2(istate),vx_grad_rho_b_2(istate),vx_grad_rho_a_b(istate))
-
- double precision :: rhoc,rhoo,sigmacc,sigmaco,sigmaoo,vrhoc,vrhoo,vsigmacc,vsigmaco,vsigmaoo
- ! convertion from (alpha,beta) formalism to (closed, open) formalism
- call rho_ab_to_rho_oc(rho_a(istate),rho_b(istate),rhoo,rhoc)
- call grad_rho_ab_to_grad_rho_oc(grad_rho_a_2(istate),grad_rho_b_2(istate),grad_rho_a_b(istate),sigmaoo,sigmacc,sigmaco)
-
- call ec_pbe_sr(mu_erf_dft,rhoc,rhoo,sigmacc,sigmaco,sigmaoo,ec(istate),vrhoc,vrhoo,vsigmacc,vsigmaco,vsigmaoo)
-
- call v_rho_oc_to_v_rho_ab(vrhoo,vrhoc,vc_rho_a(istate),vc_rho_b(istate))
- call v_grad_rho_oc_to_v_grad_rho_ab(vsigmaoo,vsigmacc,vsigmaco,vc_grad_rho_a_2(istate),vc_grad_rho_b_2(istate),vc_grad_rho_a_b(istate))
- enddo
-end
-
-
-subroutine GGA_type_functionals(r,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho_a_b, &
- ex,vx_rho_a,vx_rho_b,vx_grad_rho_a_2,vx_grad_rho_b_2,vx_grad_rho_a_b, &
- ec,vc_rho_a,vc_rho_b,vc_grad_rho_a_2,vc_grad_rho_b_2,vc_grad_rho_a_b )
- implicit none
- BEGIN_DOC
- ! routine that helps in building the x/c potentials on the AO basis for a GGA functional
- END_DOC
- double precision, intent(in) :: r(3),rho_a(N_states),rho_b(N_states),grad_rho_a_2(N_states),grad_rho_b_2(N_states),grad_rho_a_b(N_states)
- double precision, intent(out) :: ex(N_states),vx_rho_a(N_states),vx_rho_b(N_states),vx_grad_rho_a_2(N_states),vx_grad_rho_b_2(N_states),vx_grad_rho_a_b(N_states)
- double precision, intent(out) :: ec(N_states),vc_rho_a(N_states),vc_rho_b(N_states),vc_grad_rho_a_2(N_states),vc_grad_rho_b_2(N_states),vc_grad_rho_a_b(N_states)
- integer :: istate
- double precision :: r2(3),dr2(3), local_potential,r12,dx2
- double precision :: mu_local
- mu_local = 1.d-9
- do istate = 1, N_states
- call ex_pbe_sr(mu_local,rho_a(istate),rho_b(istate),grad_rho_a_2(istate),grad_rho_b_2(istate),grad_rho_a_b(istate),ex(istate),vx_rho_a(istate),vx_rho_b(istate),vx_grad_rho_a_2(istate),vx_grad_rho_b_2(istate),vx_grad_rho_a_b(istate))
-
- double precision :: rhoc,rhoo,sigmacc,sigmaco,sigmaoo,vrhoc,vrhoo,vsigmacc,vsigmaco,vsigmaoo
- ! convertion from (alpha,beta) formalism to (closed, open) formalism
- call rho_ab_to_rho_oc(rho_a(istate),rho_b(istate),rhoo,rhoc)
- call grad_rho_ab_to_grad_rho_oc(grad_rho_a_2(istate),grad_rho_b_2(istate),grad_rho_a_b(istate),sigmaoo,sigmacc,sigmaco)
-
- call ec_pbe_sr(mu_local,rhoc,rhoo,sigmacc,sigmaco,sigmaoo,ec(istate),vrhoc,vrhoo,vsigmacc,vsigmaco,vsigmaoo)
-
- call v_rho_oc_to_v_rho_ab(vrhoo,vrhoc,vc_rho_a(istate),vc_rho_b(istate))
- call v_grad_rho_oc_to_v_grad_rho_ab(vsigmaoo,vsigmacc,vsigmaco,vc_grad_rho_a_2(istate),vc_grad_rho_b_2(istate),vc_grad_rho_a_b(istate))
- enddo
-end
-
diff --git a/src/dummy/NEED b/src/dummy/NEED
index c1d788cf..3d5eb1f7 100644
--- a/src/dummy/NEED
+++ b/src/dummy/NEED
@@ -15,7 +15,7 @@ density_for_dft
determinants
dft_keywords
dft_utils_in_r
-dft_utils_one_e
+dft_utils_func
dressing
electrons
ezfio_files
diff --git a/src/ezfio_files/00.create.bats b/src/ezfio_files/00.create.bats
index 039d9092..cfa6247d 100644
--- a/src/ezfio_files/00.create.bats
+++ b/src/ezfio_files/00.create.bats
@@ -49,6 +49,18 @@ function run {
run hcn.xyz 1 0 aug-cc-pvdz
}
+@test "LiF" {
+ run lif.xyz 1 0 cc-pvtz
+}
+
+@test "F" {
+ run f.xyz 2 0 cc-pvtz
+}
+
+@test "Be" {
+ run be.xyz 1 0 cc-pvtz
+}
+
@test "N2" {
run n2.xyz 1 0 cc-pvtz
}
diff --git a/src/ezfio_files/01.convert.bats b/src/ezfio_files/01.convert.bats
index 691ec340..bff5e98c 100644
--- a/src/ezfio_files/01.convert.bats
+++ b/src/ezfio_files/01.convert.bats
@@ -25,3 +25,9 @@ function run {
run cu_nh3_4_2plus.gms.out cu_nh3_4_2plus.ezfio
qp set scf_utils thresh_scf 1.e-10
}
+
+@test "O2 CAS GAMESS" { # 1.38541s
+ run o2_cas.gms.out o2_cas.gms.ezfio
+ qp set scf_utils thresh_scf 1.e-10
+ qp set_mo_class -c "[1-2]" -a "[3-10]" -v "[11-46]"
+}
diff --git a/src/ezfio_files/ezfio.irp.f b/src/ezfio_files/ezfio.irp.f
index e7a7a159..4f53b173 100644
--- a/src/ezfio_files/ezfio.irp.f
+++ b/src/ezfio_files/ezfio.irp.f
@@ -1,4 +1,4 @@
-BEGIN_PROVIDER [ character*(128), ezfio_filename ]
+BEGIN_PROVIDER [ character*(1024), ezfio_filename ]
implicit none
BEGIN_DOC
! Name of EZFIO file. It is obtained from the QPACKAGE_INPUT environment
@@ -34,7 +34,7 @@ BEGIN_PROVIDER [ character*(128), ezfio_filename ]
! Adjust out-of-memory killer flag such that the current process will be
! killed first by the OOM killer, allowing compute nodes to survive
integer :: getpid
- character*(64) :: command, pidc
+ character*(1024) :: command, pidc
write(pidc,*) getpid()
write(command,*) 'echo 15 > /proc//'//trim(adjustl(pidc))//'/oom_adj'
call system(command)
@@ -43,7 +43,7 @@ BEGIN_PROVIDER [ character*(128), ezfio_filename ]
END_PROVIDER
-BEGIN_PROVIDER [ character*(128), ezfio_work_dir ]
+BEGIN_PROVIDER [ character*(1024), ezfio_work_dir ]
implicit none
BEGIN_DOC
! EZFIO/work/
diff --git a/src/ezfio_files/get_unit_and_open.irp.f b/src/ezfio_files/get_unit_and_open.irp.f
index 71bbc76c..6440579f 100644
--- a/src/ezfio_files/get_unit_and_open.irp.f
+++ b/src/ezfio_files/get_unit_and_open.irp.f
@@ -17,7 +17,7 @@ integer function getUnitAndOpen(f,mode)
END_DOC
character*(*) :: f
- character*(128) :: new_f
+ character*(256) :: new_f
integer :: iunit
logical :: is_open, exists
character :: mode
diff --git a/src/ezfio_files/qp_stop.irp.f b/src/ezfio_files/qp_stop.irp.f
index b2618246..c1039dc3 100644
--- a/src/ezfio_files/qp_stop.irp.f
+++ b/src/ezfio_files/qp_stop.irp.f
@@ -1,5 +1,5 @@
- BEGIN_PROVIDER [ character*(128), qp_stop_filename ]
-&BEGIN_PROVIDER [ character*(128), qp_kill_filename ]
+ BEGIN_PROVIDER [ character*(256), qp_stop_filename ]
+&BEGIN_PROVIDER [ character*(256), qp_kill_filename ]
&BEGIN_PROVIDER [ integer, qp_stop_variable ]
implicit none
BEGIN_DOC
diff --git a/src/functionals/NEED b/src/functionals/NEED
index d81183d0..a0eb2778 100644
--- a/src/functionals/NEED
+++ b/src/functionals/NEED
@@ -1 +1 @@
-dft_utils_one_e
+dft_utils_func
diff --git a/src/functionals/lda.irp.f b/src/functionals/lda.irp.f
index 73bb8e5c..ef935d9b 100644
--- a/src/functionals/lda.irp.f
+++ b/src/functionals/lda.irp.f
@@ -19,8 +19,8 @@
r(2) = final_grid_points(2,i)
r(3) = final_grid_points(3,i)
weight = final_weight_at_r_vector(i)
- rhoa(istate) = one_e_dm_alpha_at_r(i,istate)
- rhob(istate) = one_e_dm_beta_at_r(i,istate)
+ rhoa(istate) = one_e_dm_and_grad_alpha_in_r(4,i,istate)
+ rhob(istate) = one_e_dm_and_grad_beta_in_r(4,i,istate)
call ex_lda(rhoa(istate),rhob(istate),e_x,vx_a,vx_b)
energy_x_lda(istate) += weight * e_x
enddo
@@ -46,8 +46,8 @@
r(2) = final_grid_points(2,i)
r(3) = final_grid_points(3,i)
weight = final_weight_at_r_vector(i)
- rhoa(istate) = one_e_dm_alpha_at_r(i,istate)
- rhob(istate) = one_e_dm_beta_at_r(i,istate)
+ rhoa(istate) = one_e_dm_and_grad_alpha_in_r(4,i,istate)
+ rhob(istate) = one_e_dm_and_grad_beta_in_r(4,i,istate)
call ec_lda(rhoa(istate),rhob(istate),e_c,vc_a,vc_b)
energy_c_lda(istate) += weight * e_c
enddo
@@ -142,8 +142,8 @@ END_PROVIDER
r(2) = final_grid_points(2,i)
r(3) = final_grid_points(3,i)
weight = final_weight_at_r_vector(i)
- rhoa(istate) = one_e_dm_alpha_at_r(i,istate)
- rhob(istate) = one_e_dm_beta_at_r(i,istate)
+ rhoa(istate) = one_e_dm_and_grad_alpha_in_r(4,i,istate)
+ rhob(istate) = one_e_dm_and_grad_beta_in_r(4,i,istate)
call ec_lda_sr(mu_local,rhoa(istate),rhob(istate),e_c,vc_a,vc_b)
call ex_lda_sr(mu_local,rhoa(istate),rhob(istate),e_x,vx_a,vx_b)
do j =1, ao_num
@@ -181,8 +181,8 @@ END_PROVIDER
r(2) = final_grid_points(2,i)
r(3) = final_grid_points(3,i)
weight = final_weight_at_r_vector(i)
- rhoa(istate) = one_e_dm_alpha_at_r(i,istate)
- rhob(istate) = one_e_dm_beta_at_r(i,istate)
+ rhoa(istate) = one_e_dm_and_grad_alpha_in_r(4,i,istate)
+ rhob(istate) = one_e_dm_and_grad_beta_in_r(4,i,istate)
call ec_lda_sr(mu_local,rhoa(istate),rhob(istate),e_c,vc_a,vc_b)
call ex_lda_sr(mu_local,rhoa(istate),rhob(istate),e_x,vx_a,vx_b)
do j =1, ao_num
diff --git a/src/functionals/pbe.irp.f b/src/functionals/pbe.irp.f
index f6122f89..1515532e 100644
--- a/src/functionals/pbe.irp.f
+++ b/src/functionals/pbe.irp.f
@@ -1,114 +1,63 @@
-
BEGIN_PROVIDER[double precision, energy_x_pbe, (N_states) ]
+&BEGIN_PROVIDER[double precision, energy_c_pbe, (N_states) ]
implicit none
BEGIN_DOC
+ ! exchange / correlation energies with the short-range version Perdew-Burke-Ernzerhof GGA functional
+ !
+ ! defined in Chem. Phys.329, 276 (2006)
+ END_DOC
+ BEGIN_DOC
! exchange/correlation energy with the short range pbe functional
END_DOC
integer :: istate,i,j,m
- double precision :: r(3)
double precision :: mu,weight
- double precision, allocatable :: ex(:), ec(:)
- double precision, allocatable :: rho_a(:),rho_b(:),grad_rho_a(:,:),grad_rho_b(:,:),grad_rho_a_2(:),grad_rho_b_2(:),grad_rho_a_b(:)
- double precision, allocatable :: contrib_grad_xa(:,:),contrib_grad_xb(:,:),contrib_grad_ca(:,:),contrib_grad_cb(:,:)
- double precision, allocatable :: vc_rho_a(:), vc_rho_b(:), vx_rho_a(:), vx_rho_b(:)
- double precision, allocatable :: vx_grad_rho_a_2(:), vx_grad_rho_b_2(:), vx_grad_rho_a_b(:), vc_grad_rho_a_2(:), vc_grad_rho_b_2(:), vc_grad_rho_a_b(:)
- allocate(vc_rho_a(N_states), vc_rho_b(N_states), vx_rho_a(N_states), vx_rho_b(N_states))
- allocate(vx_grad_rho_a_2(N_states), vx_grad_rho_b_2(N_states), vx_grad_rho_a_b(N_states), vc_grad_rho_a_2(N_states), vc_grad_rho_b_2(N_states), vc_grad_rho_a_b(N_states))
+ double precision :: ex, ec
+ double precision :: rho_a,rho_b,grad_rho_a(3),grad_rho_b(3),grad_rho_a_2,grad_rho_b_2,grad_rho_a_b
+ double precision :: vc_rho_a, vc_rho_b, vx_rho_a, vx_rho_b
+ double precision :: vx_grad_rho_a_2, vx_grad_rho_b_2, vx_grad_rho_a_b, vc_grad_rho_a_2, vc_grad_rho_b_2, vc_grad_rho_a_b
- allocate(rho_a(N_states), rho_b(N_states),grad_rho_a(3,N_states),grad_rho_b(3,N_states))
- allocate(grad_rho_a_2(N_states),grad_rho_b_2(N_states),grad_rho_a_b(N_states), ex(N_states), ec(N_states))
energy_x_pbe = 0.d0
- do istate = 1, N_states
- do i = 1, n_points_final_grid
- r(1) = final_grid_points(1,i)
- r(2) = final_grid_points(2,i)
- r(3) = final_grid_points(3,i)
- weight = final_weight_at_r_vector(i)
- rho_a(istate) = one_e_dm_and_grad_alpha_in_r(4,i,istate)
- rho_b(istate) = one_e_dm_and_grad_beta_in_r(4,i,istate)
- grad_rho_a(1:3,istate) = one_e_dm_and_grad_alpha_in_r(1:3,i,istate)
- grad_rho_b(1:3,istate) = one_e_dm_and_grad_beta_in_r(1:3,i,istate)
- grad_rho_a_2 = 0.d0
- grad_rho_b_2 = 0.d0
- grad_rho_a_b = 0.d0
- do m = 1, 3
- grad_rho_a_2(istate) += grad_rho_a(m,istate) * grad_rho_a(m,istate)
- grad_rho_b_2(istate) += grad_rho_b(m,istate) * grad_rho_b(m,istate)
- grad_rho_a_b(istate) += grad_rho_a(m,istate) * grad_rho_b(m,istate)
- enddo
-
- ! inputs
- call GGA_type_functionals(r,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho_a_b, & ! outputs exchange
- ex,vx_rho_a,vx_rho_b,vx_grad_rho_a_2,vx_grad_rho_b_2,vx_grad_rho_a_b, & ! outputs correlation
- ec,vc_rho_a,vc_rho_b,vc_grad_rho_a_2,vc_grad_rho_b_2,vc_grad_rho_a_b )
- energy_x_pbe += ex * weight
- enddo
- enddo
-
-
-END_PROVIDER
-
-BEGIN_PROVIDER[double precision, energy_c_pbe, (N_states) ]
- implicit none
- BEGIN_DOC
-! exchange/correlation energy with the short range pbe functional
- END_DOC
- integer :: istate,i,j,m
- double precision :: r(3)
- double precision :: mu,weight
- double precision, allocatable :: ex(:), ec(:)
- double precision, allocatable :: rho_a(:),rho_b(:),grad_rho_a(:,:),grad_rho_b(:,:),grad_rho_a_2(:),grad_rho_b_2(:),grad_rho_a_b(:)
- double precision, allocatable :: contrib_grad_xa(:,:),contrib_grad_xb(:,:),contrib_grad_ca(:,:),contrib_grad_cb(:,:)
- double precision, allocatable :: vc_rho_a(:), vc_rho_b(:), vx_rho_a(:), vx_rho_b(:)
- double precision, allocatable :: vx_grad_rho_a_2(:), vx_grad_rho_b_2(:), vx_grad_rho_a_b(:), vc_grad_rho_a_2(:), vc_grad_rho_b_2(:), vc_grad_rho_a_b(:)
- allocate(vc_rho_a(N_states), vc_rho_b(N_states), vx_rho_a(N_states), vx_rho_b(N_states))
- allocate(vx_grad_rho_a_2(N_states), vx_grad_rho_b_2(N_states), vx_grad_rho_a_b(N_states), vc_grad_rho_a_2(N_states), vc_grad_rho_b_2(N_states), vc_grad_rho_a_b(N_states))
-
-
- allocate(rho_a(N_states), rho_b(N_states),grad_rho_a(3,N_states),grad_rho_b(3,N_states))
- allocate(grad_rho_a_2(N_states),grad_rho_b_2(N_states),grad_rho_a_b(N_states), ex(N_states), ec(N_states))
energy_c_pbe = 0.d0
+ mu = 0.d0
do istate = 1, N_states
do i = 1, n_points_final_grid
- r(1) = final_grid_points(1,i)
- r(2) = final_grid_points(2,i)
- r(3) = final_grid_points(3,i)
weight = final_weight_at_r_vector(i)
- rho_a(istate) = one_e_dm_and_grad_alpha_in_r(4,i,istate)
- rho_b(istate) = one_e_dm_and_grad_beta_in_r(4,i,istate)
- grad_rho_a(1:3,istate) = one_e_dm_and_grad_alpha_in_r(1:3,i,istate)
- grad_rho_b(1:3,istate) = one_e_dm_and_grad_beta_in_r(1:3,i,istate)
+ rho_a = one_e_dm_and_grad_alpha_in_r(4,i,istate)
+ rho_b = one_e_dm_and_grad_beta_in_r(4,i,istate)
+ grad_rho_a(1:3) = one_e_dm_and_grad_alpha_in_r(1:3,i,istate)
+ grad_rho_b(1:3) = one_e_dm_and_grad_beta_in_r(1:3,i,istate)
grad_rho_a_2 = 0.d0
grad_rho_b_2 = 0.d0
grad_rho_a_b = 0.d0
do m = 1, 3
- grad_rho_a_2(istate) += grad_rho_a(m,istate) * grad_rho_a(m,istate)
- grad_rho_b_2(istate) += grad_rho_b(m,istate) * grad_rho_b(m,istate)
- grad_rho_a_b(istate) += grad_rho_a(m,istate) * grad_rho_b(m,istate)
+ grad_rho_a_2 += grad_rho_a(m) * grad_rho_a(m)
+ grad_rho_b_2 += grad_rho_b(m) * grad_rho_b(m)
+ grad_rho_a_b += grad_rho_a(m) * grad_rho_b(m)
enddo
! inputs
- call GGA_type_functionals(r,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho_a_b, & ! outputs exchange
+ call GGA_sr_type_functionals(mu,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho_a_b, & ! outputs exchange
ex,vx_rho_a,vx_rho_b,vx_grad_rho_a_2,vx_grad_rho_b_2,vx_grad_rho_a_b, & ! outputs correlation
ec,vc_rho_a,vc_rho_b,vc_grad_rho_a_2,vc_grad_rho_b_2,vc_grad_rho_a_b )
- energy_c_pbe += ec * weight
+ energy_x_pbe(istate) += ex * weight
+ energy_c_pbe(istate) += ec * weight
enddo
enddo
END_PROVIDER
-
-
BEGIN_PROVIDER [double precision, potential_x_alpha_ao_pbe,(ao_num,ao_num,N_states)]
&BEGIN_PROVIDER [double precision, potential_x_beta_ao_pbe,(ao_num,ao_num,N_states)]
&BEGIN_PROVIDER [double precision, potential_c_alpha_ao_pbe,(ao_num,ao_num,N_states)]
&BEGIN_PROVIDER [double precision, potential_c_beta_ao_pbe,(ao_num,ao_num,N_states)]
implicit none
BEGIN_DOC
- ! exchange / correlation potential for alpha / beta electrons with the Perdew-Burke-Ernzerhof GGA functional
+ ! exchange / correlation potential for alpha / beta electrons with the short-range version Perdew-Burke-Ernzerhof GGA functional
+ !
+ ! defined in Chem. Phys.329, 276 (2006)
END_DOC
integer :: i,j,istate
do istate = 1, n_states
@@ -125,8 +74,6 @@ END_PROVIDER
END_PROVIDER
-
-
BEGIN_PROVIDER [double precision, potential_xc_alpha_ao_pbe,(ao_num,ao_num,N_states)]
&BEGIN_PROVIDER [double precision, potential_xc_beta_ao_pbe,(ao_num,ao_num,N_states)]
implicit none
@@ -138,7 +85,7 @@ END_PROVIDER
do i = 1, ao_num
do j = 1, ao_num
potential_xc_alpha_ao_pbe(j,i,istate) = pot_scal_xc_alpha_ao_pbe(j,i,istate) + pot_grad_xc_alpha_ao_pbe(j,i,istate) + pot_grad_xc_alpha_ao_pbe(i,j,istate)
- potential_xc_beta_ao_pbe(j,i,istate) = pot_scal_xc_beta_ao_pbe(j,i,istate) + pot_grad_xc_beta_ao_pbe(j,i,istate) + pot_grad_xc_beta_ao_pbe(i,j,istate)
+ potential_xc_beta_ao_pbe(j,i,istate) = pot_scal_xc_beta_ao_pbe(j,i,istate) + pot_grad_xc_beta_ao_pbe(j,i,istate) + pot_grad_xc_beta_ao_pbe(i,j,istate)
enddo
enddo
enddo
@@ -146,82 +93,76 @@ END_PROVIDER
END_PROVIDER
+
BEGIN_PROVIDER[double precision, aos_vc_alpha_pbe_w , (ao_num,n_points_final_grid,N_states)]
&BEGIN_PROVIDER[double precision, aos_vc_beta_pbe_w , (ao_num,n_points_final_grid,N_states)]
&BEGIN_PROVIDER[double precision, aos_vx_alpha_pbe_w , (ao_num,n_points_final_grid,N_states)]
&BEGIN_PROVIDER[double precision, aos_vx_beta_pbe_w , (ao_num,n_points_final_grid,N_states)]
-&BEGIN_PROVIDER[double precision, aos_dvc_alpha_pbe_w , (ao_num,n_points_final_grid,N_states)]
-&BEGIN_PROVIDER[double precision, aos_dvc_beta_pbe_w , (ao_num,n_points_final_grid,N_states)]
-&BEGIN_PROVIDER[double precision, aos_dvx_alpha_pbe_w , (ao_num,n_points_final_grid,N_states)]
-&BEGIN_PROVIDER[double precision, aos_dvx_beta_pbe_w , (ao_num,n_points_final_grid,N_states)]
+&BEGIN_PROVIDER[double precision, aos_d_vc_alpha_pbe_w , (ao_num,n_points_final_grid,N_states)]
+&BEGIN_PROVIDER[double precision, aos_d_vc_beta_pbe_w , (ao_num,n_points_final_grid,N_states)]
+&BEGIN_PROVIDER[double precision, aos_d_vx_alpha_pbe_w , (ao_num,n_points_final_grid,N_states)]
+&BEGIN_PROVIDER[double precision, aos_d_vx_beta_pbe_w , (ao_num,n_points_final_grid,N_states)]
implicit none
BEGIN_DOC
+! intermediates to compute the sr_pbe potentials
+!
! aos_vxc_alpha_pbe_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)
END_DOC
integer :: istate,i,j,m
- double precision :: r(3)
double precision :: mu,weight
- double precision, allocatable :: ex(:), ec(:)
- double precision, allocatable :: rho_a(:),rho_b(:),grad_rho_a(:,:),grad_rho_b(:,:),grad_rho_a_2(:),grad_rho_b_2(:),grad_rho_a_b(:)
- double precision, allocatable :: contrib_grad_xa(:,:),contrib_grad_xb(:,:),contrib_grad_ca(:,:),contrib_grad_cb(:,:)
- double precision, allocatable :: vc_rho_a(:), vc_rho_b(:), vx_rho_a(:), vx_rho_b(:)
- double precision, allocatable :: vx_grad_rho_a_2(:), vx_grad_rho_b_2(:), vx_grad_rho_a_b(:), vc_grad_rho_a_2(:), vc_grad_rho_b_2(:), vc_grad_rho_a_b(:)
- allocate(vc_rho_a(N_states), vc_rho_b(N_states), vx_rho_a(N_states), vx_rho_b(N_states))
- allocate(vx_grad_rho_a_2(N_states), vx_grad_rho_b_2(N_states), vx_grad_rho_a_b(N_states), vc_grad_rho_a_2(N_states), vc_grad_rho_b_2(N_states), vc_grad_rho_a_b(N_states))
- allocate(rho_a(N_states), rho_b(N_states),grad_rho_a(3,N_states),grad_rho_b(3,N_states))
- allocate(grad_rho_a_2(N_states),grad_rho_b_2(N_states),grad_rho_a_b(N_states), ex(N_states), ec(N_states))
- allocate(contrib_grad_xa(3,N_states),contrib_grad_xb(3,N_states),contrib_grad_ca(3,N_states),contrib_grad_cb(3,N_states))
-
- aos_dvc_alpha_pbe_w = 0.d0
- aos_dvc_beta_pbe_w = 0.d0
- aos_dvx_alpha_pbe_w = 0.d0
- aos_dvx_beta_pbe_w = 0.d0
-
+ double precision :: ex, ec
+ double precision :: rho_a,rho_b,grad_rho_a(3),grad_rho_b(3),grad_rho_a_2,grad_rho_b_2,grad_rho_a_b
+ double precision :: contrib_grad_xa(3),contrib_grad_xb(3),contrib_grad_ca(3),contrib_grad_cb(3)
+ double precision :: vc_rho_a, vc_rho_b, vx_rho_a, vx_rho_b
+ double precision :: vx_grad_rho_a_2, vx_grad_rho_b_2, vx_grad_rho_a_b, vc_grad_rho_a_2, vc_grad_rho_b_2, vc_grad_rho_a_b
+ aos_d_vc_alpha_pbe_w= 0.d0
+ aos_d_vc_beta_pbe_w = 0.d0
+ aos_d_vx_alpha_pbe_w= 0.d0
+ aos_d_vx_beta_pbe_w = 0.d0
+ mu = 0.d0
do istate = 1, N_states
do i = 1, n_points_final_grid
- r(1) = final_grid_points(1,i)
- r(2) = final_grid_points(2,i)
- r(3) = final_grid_points(3,i)
weight = final_weight_at_r_vector(i)
- rho_a(istate) = one_e_dm_and_grad_alpha_in_r(4,i,istate)
- rho_b(istate) = one_e_dm_and_grad_beta_in_r(4,i,istate)
- grad_rho_a(1:3,istate) = one_e_dm_and_grad_alpha_in_r(1:3,i,istate)
- grad_rho_b(1:3,istate) = one_e_dm_and_grad_beta_in_r(1:3,i,istate)
+
+ rho_a = one_e_dm_and_grad_alpha_in_r(4,i,istate)
+ rho_b = one_e_dm_and_grad_beta_in_r(4,i,istate)
+ grad_rho_a(1:3) = one_e_dm_and_grad_alpha_in_r(1:3,i,istate)
+ grad_rho_b(1:3) = one_e_dm_and_grad_beta_in_r(1:3,i,istate)
grad_rho_a_2 = 0.d0
grad_rho_b_2 = 0.d0
grad_rho_a_b = 0.d0
do m = 1, 3
- grad_rho_a_2(istate) += grad_rho_a(m,istate) * grad_rho_a(m,istate)
- grad_rho_b_2(istate) += grad_rho_b(m,istate) * grad_rho_b(m,istate)
- grad_rho_a_b(istate) += grad_rho_a(m,istate) * grad_rho_b(m,istate)
+ grad_rho_a_2 += grad_rho_a(m) * grad_rho_a(m)
+ grad_rho_b_2 += grad_rho_b(m) * grad_rho_b(m)
+ grad_rho_a_b += grad_rho_a(m) * grad_rho_b(m)
enddo
! inputs
- call GGA_type_functionals(r,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho_a_b, & ! outputs exchange
+ call GGA_sr_type_functionals(mu,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho_a_b, & ! outputs exchange
ex,vx_rho_a,vx_rho_b,vx_grad_rho_a_2,vx_grad_rho_b_2,vx_grad_rho_a_b, & ! outputs correlation
ec,vc_rho_a,vc_rho_b,vc_grad_rho_a_2,vc_grad_rho_b_2,vc_grad_rho_a_b )
- vx_rho_a(istate) *= weight
- vc_rho_a(istate) *= weight
- vx_rho_b(istate) *= weight
- vc_rho_b(istate) *= weight
+ vx_rho_a *= weight
+ vc_rho_a *= weight
+ vx_rho_b *= weight
+ vc_rho_b *= weight
do m= 1,3
- contrib_grad_ca(m,istate) = weight * (2.d0 * vc_grad_rho_a_2(istate) * grad_rho_a(m,istate) + vc_grad_rho_a_b(istate) * grad_rho_b(m,istate))
- contrib_grad_xa(m,istate) = weight * (2.d0 * vx_grad_rho_a_2(istate) * grad_rho_a(m,istate) + vx_grad_rho_a_b(istate) * grad_rho_b(m,istate))
- contrib_grad_cb(m,istate) = weight * (2.d0 * vc_grad_rho_b_2(istate) * grad_rho_b(m,istate) + vc_grad_rho_a_b(istate) * grad_rho_a(m,istate))
- contrib_grad_xb(m,istate) = weight * (2.d0 * vx_grad_rho_b_2(istate) * grad_rho_b(m,istate) + vx_grad_rho_a_b(istate) * grad_rho_a(m,istate))
+ contrib_grad_ca(m) = weight * (2.d0 * vc_grad_rho_a_2 * grad_rho_a(m) + vc_grad_rho_a_b * grad_rho_b(m) )
+ contrib_grad_xa(m) = weight * (2.d0 * vx_grad_rho_a_2 * grad_rho_a(m) + vx_grad_rho_a_b * grad_rho_b(m) )
+ contrib_grad_cb(m) = weight * (2.d0 * vc_grad_rho_b_2 * grad_rho_b(m) + vc_grad_rho_a_b * grad_rho_a(m) )
+ contrib_grad_xb(m) = weight * (2.d0 * vx_grad_rho_b_2 * grad_rho_b(m) + vx_grad_rho_a_b * grad_rho_a(m) )
enddo
do j = 1, ao_num
- aos_vc_alpha_pbe_w(j,i,istate) = vc_rho_a(istate) * aos_in_r_array(j,i)
- aos_vc_beta_pbe_w (j,i,istate) = vc_rho_b(istate) * aos_in_r_array(j,i)
- aos_vx_alpha_pbe_w(j,i,istate) = vx_rho_a(istate) * aos_in_r_array(j,i)
- aos_vx_beta_pbe_w (j,i,istate) = vx_rho_b(istate) * aos_in_r_array(j,i)
+ aos_vc_alpha_pbe_w(j,i,istate) = vc_rho_a * aos_in_r_array(j,i)
+ aos_vc_beta_pbe_w (j,i,istate) = vc_rho_b * aos_in_r_array(j,i)
+ aos_vx_alpha_pbe_w(j,i,istate) = vx_rho_a * aos_in_r_array(j,i)
+ aos_vx_beta_pbe_w (j,i,istate) = vx_rho_b * aos_in_r_array(j,i)
enddo
do j = 1, ao_num
do m = 1,3
- aos_dvc_alpha_pbe_w(j,i,istate) += contrib_grad_ca(m,istate) * aos_grad_in_r_array_transp_xyz(m,j,i)
- aos_dvc_beta_pbe_w (j,i,istate) += contrib_grad_cb(m,istate) * aos_grad_in_r_array_transp_xyz(m,j,i)
- aos_dvx_alpha_pbe_w(j,i,istate) += contrib_grad_xa(m,istate) * aos_grad_in_r_array_transp_xyz(m,j,i)
- aos_dvx_beta_pbe_w (j,i,istate) += contrib_grad_xb(m,istate) * aos_grad_in_r_array_transp_xyz(m,j,i)
+ aos_d_vc_alpha_pbe_w(j,i,istate) += contrib_grad_ca(m) * aos_grad_in_r_array_transp(m,j,i)
+ aos_d_vc_beta_pbe_w (j,i,istate) += contrib_grad_cb(m) * aos_grad_in_r_array_transp(m,j,i)
+ aos_d_vx_alpha_pbe_w(j,i,istate) += contrib_grad_xa(m) * aos_grad_in_r_array_transp(m,j,i)
+ aos_d_vx_beta_pbe_w (j,i,istate) += contrib_grad_xb(m) * aos_grad_in_r_array_transp(m,j,i)
enddo
enddo
enddo
@@ -235,6 +176,8 @@ END_PROVIDER
&BEGIN_PROVIDER [double precision, pot_scal_x_beta_ao_pbe, (ao_num,ao_num,N_states)]
&BEGIN_PROVIDER [double precision, pot_scal_c_beta_ao_pbe, (ao_num,ao_num,N_states)]
implicit none
+! intermediates to compute the sr_pbe potentials
+!
integer :: istate
BEGIN_DOC
! intermediate quantity for the calculation of the vxc potentials for the GGA functionals related to the scalar part of the potential
@@ -247,24 +190,24 @@ END_PROVIDER
call wall_time(wall_1)
do istate = 1, N_states
! correlation alpha
- call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, &
- aos_vc_alpha_pbe_w(1,1,istate),size(aos_vc_alpha_pbe_w,1), &
- aos_in_r_array,size(aos_in_r_array,1),1.d0, &
+ call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, &
+ aos_vc_alpha_pbe_w(1,1,istate),size(aos_vc_alpha_pbe_w,1), &
+ aos_in_r_array,size(aos_in_r_array,1),1.d0, &
pot_scal_c_alpha_ao_pbe(1,1,istate),size(pot_scal_c_alpha_ao_pbe,1))
! correlation beta
- call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, &
- aos_vc_beta_pbe_w(1,1,istate),size(aos_vc_beta_pbe_w,1), &
- aos_in_r_array,size(aos_in_r_array,1),1.d0, &
+ call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, &
+ aos_vc_beta_pbe_w(1,1,istate),size(aos_vc_beta_pbe_w,1), &
+ aos_in_r_array,size(aos_in_r_array,1),1.d0, &
pot_scal_c_beta_ao_pbe(1,1,istate),size(pot_scal_c_beta_ao_pbe,1))
! exchange alpha
- call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, &
- aos_vx_alpha_pbe_w(1,1,istate),size(aos_vx_alpha_pbe_w,1), &
- aos_in_r_array,size(aos_in_r_array,1),1.d0, &
+ call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, &
+ aos_vx_alpha_pbe_w(1,1,istate),size(aos_vx_alpha_pbe_w,1), &
+ aos_in_r_array,size(aos_in_r_array,1),1.d0, &
pot_scal_x_alpha_ao_pbe(1,1,istate),size(pot_scal_x_alpha_ao_pbe,1))
! exchange beta
- call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, &
- aos_vx_beta_pbe_w(1,1,istate),size(aos_vx_beta_pbe_w,1), &
- aos_in_r_array,size(aos_in_r_array,1),1.d0, &
+ call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, &
+ aos_vx_beta_pbe_w(1,1,istate),size(aos_vx_beta_pbe_w,1), &
+ aos_in_r_array,size(aos_in_r_array,1),1.d0, &
pot_scal_x_beta_ao_pbe(1,1,istate), size(pot_scal_x_beta_ao_pbe,1))
enddo
@@ -290,24 +233,24 @@ END_PROVIDER
pot_grad_x_beta_ao_pbe = 0.d0
do istate = 1, N_states
! correlation alpha
- call dgemm('N','N',ao_num,ao_num,n_points_final_grid,1.d0, &
- aos_dvc_alpha_pbe_w(1,1,istate),size(aos_dvc_alpha_pbe_w,1), &
- aos_in_r_array_transp,size(aos_in_r_array_transp,1),1.d0, &
+ call dgemm('N','N',ao_num,ao_num,n_points_final_grid,1.d0, &
+ aos_d_vc_alpha_pbe_w(1,1,istate),size(aos_d_vc_alpha_pbe_w,1), &
+ aos_in_r_array_transp,size(aos_in_r_array_transp,1),1.d0, &
pot_grad_c_alpha_ao_pbe(1,1,istate),size(pot_grad_c_alpha_ao_pbe,1))
! correlation beta
- call dgemm('N','N',ao_num,ao_num,n_points_final_grid,1.d0, &
- aos_dvc_beta_pbe_w(1,1,istate),size(aos_dvc_beta_pbe_w,1), &
- aos_in_r_array_transp,size(aos_in_r_array_transp,1),1.d0, &
+ call dgemm('N','N',ao_num,ao_num,n_points_final_grid,1.d0, &
+ aos_d_vc_beta_pbe_w(1,1,istate),size(aos_d_vc_beta_pbe_w,1), &
+ aos_in_r_array_transp,size(aos_in_r_array_transp,1),1.d0, &
pot_grad_c_beta_ao_pbe(1,1,istate),size(pot_grad_c_beta_ao_pbe,1))
! exchange alpha
- call dgemm('N','N',ao_num,ao_num,n_points_final_grid,1.d0, &
- aos_dvx_alpha_pbe_w(1,1,istate),size(aos_dvx_alpha_pbe_w,1), &
- aos_in_r_array_transp,size(aos_in_r_array_transp,1),1.d0, &
+ call dgemm('N','N',ao_num,ao_num,n_points_final_grid,1.d0, &
+ aos_d_vx_alpha_pbe_w(1,1,istate),size(aos_d_vx_alpha_pbe_w,1), &
+ aos_in_r_array_transp,size(aos_in_r_array_transp,1),1.d0, &
pot_grad_x_alpha_ao_pbe(1,1,istate),size(pot_grad_x_alpha_ao_pbe,1))
! exchange beta
- call dgemm('N','N',ao_num,ao_num,n_points_final_grid,1.d0, &
- aos_dvx_beta_pbe_w(1,1,istate),size(aos_dvx_beta_pbe_w,1), &
- aos_in_r_array_transp,size(aos_in_r_array_transp,1),1.d0, &
+ call dgemm('N','N',ao_num,ao_num,n_points_final_grid,1.d0, &
+ aos_d_vx_beta_pbe_w(1,1,istate),size(aos_d_vx_beta_pbe_w,1), &
+ aos_in_r_array_transp,size(aos_in_r_array_transp,1),1.d0, &
pot_grad_x_beta_ao_pbe(1,1,istate),size(pot_grad_x_beta_ao_pbe,1))
enddo
@@ -318,70 +261,62 @@ END_PROVIDER
BEGIN_PROVIDER[double precision, aos_vxc_alpha_pbe_w , (ao_num,n_points_final_grid,N_states)]
&BEGIN_PROVIDER[double precision, aos_vxc_beta_pbe_w , (ao_num,n_points_final_grid,N_states)]
-&BEGIN_PROVIDER[double precision, aos_dvxc_alpha_pbe_w , (ao_num,n_points_final_grid,N_states)]
-&BEGIN_PROVIDER[double precision, aos_dvxc_beta_pbe_w , (ao_num,n_points_final_grid,N_states)]
+&BEGIN_PROVIDER[double precision, aos_d_vxc_alpha_pbe_w , (ao_num,n_points_final_grid,N_states)]
+&BEGIN_PROVIDER[double precision, aos_d_vxc_beta_pbe_w , (ao_num,n_points_final_grid,N_states)]
implicit none
BEGIN_DOC
! aos_vxc_alpha_pbe_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)
END_DOC
integer :: istate,i,j,m
- double precision :: r(3)
double precision :: mu,weight
- double precision, allocatable :: ex(:), ec(:)
- double precision, allocatable :: rho_a(:),rho_b(:),grad_rho_a(:,:),grad_rho_b(:,:),grad_rho_a_2(:),grad_rho_b_2(:),grad_rho_a_b(:)
- double precision, allocatable :: contrib_grad_xa(:,:),contrib_grad_xb(:,:),contrib_grad_ca(:,:),contrib_grad_cb(:,:)
- double precision, allocatable :: vc_rho_a(:), vc_rho_b(:), vx_rho_a(:), vx_rho_b(:)
- double precision, allocatable :: vx_grad_rho_a_2(:), vx_grad_rho_b_2(:), vx_grad_rho_a_b(:), vc_grad_rho_a_2(:), vc_grad_rho_b_2(:), vc_grad_rho_a_b(:)
- allocate(vc_rho_a(N_states), vc_rho_b(N_states), vx_rho_a(N_states), vx_rho_b(N_states))
- allocate(vx_grad_rho_a_2(N_states), vx_grad_rho_b_2(N_states), vx_grad_rho_a_b(N_states), vc_grad_rho_a_2(N_states), vc_grad_rho_b_2(N_states), vc_grad_rho_a_b(N_states))
- allocate(rho_a(N_states), rho_b(N_states),grad_rho_a(3,N_states),grad_rho_b(3,N_states))
- allocate(grad_rho_a_2(N_states),grad_rho_b_2(N_states),grad_rho_a_b(N_states), ex(N_states), ec(N_states))
- allocate(contrib_grad_xa(3,N_states),contrib_grad_xb(3,N_states),contrib_grad_ca(3,N_states),contrib_grad_cb(3,N_states))
+ double precision :: ex, ec
+ double precision :: rho_a,rho_b,grad_rho_a(3),grad_rho_b(3),grad_rho_a_2,grad_rho_b_2,grad_rho_a_b
+ double precision :: contrib_grad_xa(3),contrib_grad_xb(3),contrib_grad_ca(3),contrib_grad_cb(3)
+ double precision :: vc_rho_a, vc_rho_b, vx_rho_a, vx_rho_b
+ double precision :: vx_grad_rho_a_2, vx_grad_rho_b_2, vx_grad_rho_a_b, vc_grad_rho_a_2, vc_grad_rho_b_2, vc_grad_rho_a_b
- aos_dvxc_alpha_pbe_w = 0.d0
- aos_dvxc_beta_pbe_w = 0.d0
+ mu = 0.d0
+ aos_d_vxc_alpha_pbe_w = 0.d0
+ aos_d_vxc_beta_pbe_w = 0.d0
do istate = 1, N_states
do i = 1, n_points_final_grid
- r(1) = final_grid_points(1,i)
- r(2) = final_grid_points(2,i)
- r(3) = final_grid_points(3,i)
weight = final_weight_at_r_vector(i)
- rho_a(istate) = one_e_dm_and_grad_alpha_in_r(4,i,istate)
- rho_b(istate) = one_e_dm_and_grad_beta_in_r(4,i,istate)
- grad_rho_a(1:3,istate) = one_e_dm_and_grad_alpha_in_r(1:3,i,istate)
- grad_rho_b(1:3,istate) = one_e_dm_and_grad_beta_in_r(1:3,i,istate)
+ rho_a = one_e_dm_and_grad_alpha_in_r(4,i,istate)
+ rho_b = one_e_dm_and_grad_beta_in_r(4,i,istate)
+ grad_rho_a(1:3) = one_e_dm_and_grad_alpha_in_r(1:3,i,istate)
+ grad_rho_b(1:3) = one_e_dm_and_grad_beta_in_r(1:3,i,istate)
grad_rho_a_2 = 0.d0
grad_rho_b_2 = 0.d0
grad_rho_a_b = 0.d0
do m = 1, 3
- grad_rho_a_2(istate) += grad_rho_a(m,istate) * grad_rho_a(m,istate)
- grad_rho_b_2(istate) += grad_rho_b(m,istate) * grad_rho_b(m,istate)
- grad_rho_a_b(istate) += grad_rho_a(m,istate) * grad_rho_b(m,istate)
+ grad_rho_a_2 += grad_rho_a(m) * grad_rho_a(m)
+ grad_rho_b_2 += grad_rho_b(m) * grad_rho_b(m)
+ grad_rho_a_b += grad_rho_a(m) * grad_rho_b(m)
enddo
! inputs
- call GGA_type_functionals(r,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho_a_b, & ! outputs exchange
+ call GGA_sr_type_functionals(mu,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho_a_b, & ! outputs exchange
ex,vx_rho_a,vx_rho_b,vx_grad_rho_a_2,vx_grad_rho_b_2,vx_grad_rho_a_b, & ! outputs correlation
ec,vc_rho_a,vc_rho_b,vc_grad_rho_a_2,vc_grad_rho_b_2,vc_grad_rho_a_b )
- vx_rho_a(istate) *= weight
- vc_rho_a(istate) *= weight
- vx_rho_b(istate) *= weight
- vc_rho_b(istate) *= weight
+ vx_rho_a *= weight
+ vc_rho_a *= weight
+ vx_rho_b *= weight
+ vc_rho_b *= weight
do m= 1,3
- contrib_grad_ca(m,istate) = weight * (2.d0 * vc_grad_rho_a_2(istate) * grad_rho_a(m,istate) + vc_grad_rho_a_b(istate) * grad_rho_b(m,istate))
- contrib_grad_xa(m,istate) = weight * (2.d0 * vx_grad_rho_a_2(istate) * grad_rho_a(m,istate) + vx_grad_rho_a_b(istate) * grad_rho_b(m,istate))
- contrib_grad_cb(m,istate) = weight * (2.d0 * vc_grad_rho_b_2(istate) * grad_rho_b(m,istate) + vc_grad_rho_a_b(istate) * grad_rho_a(m,istate))
- contrib_grad_xb(m,istate) = weight * (2.d0 * vx_grad_rho_b_2(istate) * grad_rho_b(m,istate) + vx_grad_rho_a_b(istate) * grad_rho_a(m,istate))
+ contrib_grad_ca(m) = weight * (2.d0 * vc_grad_rho_a_2 * grad_rho_a(m) + vc_grad_rho_a_b * grad_rho_b(m) )
+ contrib_grad_xa(m) = weight * (2.d0 * vx_grad_rho_a_2 * grad_rho_a(m) + vx_grad_rho_a_b * grad_rho_b(m) )
+ contrib_grad_cb(m) = weight * (2.d0 * vc_grad_rho_b_2 * grad_rho_b(m) + vc_grad_rho_a_b * grad_rho_a(m) )
+ contrib_grad_xb(m) = weight * (2.d0 * vx_grad_rho_b_2 * grad_rho_b(m) + vx_grad_rho_a_b * grad_rho_a(m) )
enddo
do j = 1, ao_num
- aos_vxc_alpha_pbe_w(j,i,istate) = ( vc_rho_a(istate) + vx_rho_a(istate) ) * aos_in_r_array(j,i)
- aos_vxc_beta_pbe_w (j,i,istate) = ( vc_rho_b(istate) + vx_rho_b(istate) ) * aos_in_r_array(j,i)
+ aos_vxc_alpha_pbe_w(j,i,istate) = ( vc_rho_a + vx_rho_a ) * aos_in_r_array(j,i)
+ aos_vxc_beta_pbe_w (j,i,istate) = ( vc_rho_b + vx_rho_b ) * aos_in_r_array(j,i)
enddo
do j = 1, ao_num
do m = 1,3
- aos_dvxc_alpha_pbe_w(j,i,istate) += ( contrib_grad_ca(m,istate) + contrib_grad_xa(m,istate) ) * aos_grad_in_r_array_transp_xyz(m,j,i)
- aos_dvxc_beta_pbe_w (j,i,istate) += ( contrib_grad_cb(m,istate) + contrib_grad_xb(m,istate) ) * aos_grad_in_r_array_transp_xyz(m,j,i)
+ aos_d_vxc_alpha_pbe_w(j,i,istate) += ( contrib_grad_ca(m) + contrib_grad_xa(m) ) * aos_grad_in_r_array_transp(m,j,i)
+ aos_d_vxc_beta_pbe_w (j,i,istate) += ( contrib_grad_cb(m) + contrib_grad_xb(m) ) * aos_grad_in_r_array_transp(m,j,i)
enddo
enddo
enddo
@@ -403,14 +338,14 @@ END_PROVIDER
call wall_time(wall_1)
do istate = 1, N_states
! exchange - correlation alpha
- call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, &
- aos_vxc_alpha_pbe_w(1,1,istate),size(aos_vxc_alpha_pbe_w,1), &
- aos_in_r_array,size(aos_in_r_array,1),1.d0, &
+ call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, &
+ aos_vxc_alpha_pbe_w(1,1,istate),size(aos_vxc_alpha_pbe_w,1), &
+ aos_in_r_array,size(aos_in_r_array,1),1.d0, &
pot_scal_xc_alpha_ao_pbe(1,1,istate),size(pot_scal_xc_alpha_ao_pbe,1))
! exchange - correlation beta
- call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, &
- aos_vxc_beta_pbe_w(1,1,istate),size(aos_vxc_beta_pbe_w,1), &
- aos_in_r_array,size(aos_in_r_array,1),1.d0, &
+ call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, &
+ aos_vxc_beta_pbe_w(1,1,istate),size(aos_vxc_beta_pbe_w,1), &
+ aos_in_r_array,size(aos_in_r_array,1),1.d0, &
pot_scal_xc_beta_ao_pbe(1,1,istate),size(pot_scal_xc_beta_ao_pbe,1))
enddo
call wall_time(wall_2)
@@ -430,18 +365,19 @@ END_PROVIDER
pot_grad_xc_alpha_ao_pbe = 0.d0
pot_grad_xc_beta_ao_pbe = 0.d0
do istate = 1, N_states
- ! correlation alpha
- call dgemm('N','N',ao_num,ao_num,n_points_final_grid,1.d0, &
- aos_dvxc_alpha_pbe_w(1,1,istate),size(aos_dvxc_alpha_pbe_w,1), &
- aos_in_r_array_transp,size(aos_in_r_array_transp,1),1.d0, &
+ ! exchange - correlation alpha
+ call dgemm('N','N',ao_num,ao_num,n_points_final_grid,1.d0, &
+ aos_d_vxc_alpha_pbe_w(1,1,istate),size(aos_d_vxc_alpha_pbe_w,1), &
+ aos_in_r_array_transp,size(aos_in_r_array_transp,1),1.d0, &
pot_grad_xc_alpha_ao_pbe(1,1,istate),size(pot_grad_xc_alpha_ao_pbe,1))
- ! correlation beta
- call dgemm('N','N',ao_num,ao_num,n_points_final_grid,1.d0, &
- aos_dvxc_beta_pbe_w(1,1,istate),size(aos_dvxc_beta_pbe_w,1), &
- aos_in_r_array_transp,size(aos_in_r_array_transp,1),1.d0, &
+ ! exchange - correlation beta
+ call dgemm('N','N',ao_num,ao_num,n_points_final_grid,1.d0, &
+ aos_d_vxc_beta_pbe_w(1,1,istate),size(aos_d_vxc_beta_pbe_w,1), &
+ aos_in_r_array_transp,size(aos_in_r_array_transp,1),1.d0, &
pot_grad_xc_beta_ao_pbe(1,1,istate),size(pot_grad_xc_beta_ao_pbe,1))
enddo
call wall_time(wall_2)
END_PROVIDER
+
diff --git a/src/functionals/sr_lda.irp.f b/src/functionals/sr_lda.irp.f
index 0e009542..965a744c 100644
--- a/src/functionals/sr_lda.irp.f
+++ b/src/functionals/sr_lda.irp.f
@@ -19,8 +19,8 @@
r(2) = final_grid_points(2,i)
r(3) = final_grid_points(3,i)
weight = final_weight_at_r_vector(i)
- rhoa(istate) = one_e_dm_alpha_at_r(i,istate)
- rhob(istate) = one_e_dm_beta_at_r(i,istate)
+ rhoa(istate) = one_e_dm_and_grad_alpha_in_r(4,i,istate)
+ rhob(istate) = one_e_dm_and_grad_beta_in_r(4,i,istate)
call ex_lda_sr(mu_erf_dft,rhoa(istate),rhob(istate),e_x,vx_a,vx_b)
energy_x_sr_lda(istate) += weight * e_x
enddo
@@ -46,8 +46,8 @@
r(2) = final_grid_points(2,i)
r(3) = final_grid_points(3,i)
weight = final_weight_at_r_vector(i)
- rhoa(istate) = one_e_dm_alpha_at_r(i,istate)
- rhob(istate) = one_e_dm_beta_at_r(i,istate)
+ rhoa(istate) = one_e_dm_and_grad_alpha_in_r(4,i,istate)
+ rhob(istate) = one_e_dm_and_grad_beta_in_r(4,i,istate)
call ec_lda_sr(mu_erf_dft,rhoa(istate),rhob(istate),e_c,vc_a,vc_b)
energy_c_sr_lda(istate) += weight * e_c
enddo
@@ -120,8 +120,8 @@ END_PROVIDER
r(2) = final_grid_points(2,i)
r(3) = final_grid_points(3,i)
weight = final_weight_at_r_vector(i)
- rhoa(istate) = one_e_dm_alpha_at_r(i,istate)
- rhob(istate) = one_e_dm_beta_at_r(i,istate)
+ rhoa(istate) = one_e_dm_and_grad_alpha_in_r(4,i,istate)
+ rhob(istate) = one_e_dm_and_grad_beta_in_r(4,i,istate)
call ec_lda_sr(mu_erf_dft,rhoa(istate),rhob(istate),e_c,sr_vc_a,sr_vc_b)
call ex_lda_sr(mu_erf_dft,rhoa(istate),rhob(istate),e_x,sr_vx_a,sr_vx_b)
do j =1, ao_num
@@ -156,8 +156,8 @@ END_PROVIDER
r(2) = final_grid_points(2,i)
r(3) = final_grid_points(3,i)
weight = final_weight_at_r_vector(i)
- rhoa(istate) = one_e_dm_alpha_at_r(i,istate)
- rhob(istate) = one_e_dm_beta_at_r(i,istate)
+ rhoa(istate) = one_e_dm_and_grad_alpha_in_r(4,i,istate)
+ rhob(istate) = one_e_dm_and_grad_beta_in_r(4,i,istate)
call ec_lda_sr(mu_local,rhoa(istate),rhob(istate),e_c,sr_vc_a,sr_vc_b)
call ex_lda_sr(mu_local,rhoa(istate),rhob(istate),e_x,sr_vx_a,sr_vx_b)
do j =1, ao_num
diff --git a/src/functionals/sr_pbe.irp.f b/src/functionals/sr_pbe.irp.f
index c0cd3cd1..93c51067 100644
--- a/src/functionals/sr_pbe.irp.f
+++ b/src/functionals/sr_pbe.irp.f
@@ -3,223 +3,49 @@
&BEGIN_PROVIDER[double precision, energy_c_sr_pbe, (N_states) ]
implicit none
BEGIN_DOC
+ ! exchange / correlation energies with the short-range version Perdew-Burke-Ernzerhof GGA functional
+ !
+ ! defined in Chem. Phys.329, 276 (2006)
+ END_DOC
+ BEGIN_DOC
! exchange/correlation energy with the short range pbe functional
END_DOC
integer :: istate,i,j,m
- double precision :: r(3)
double precision :: mu,weight
- double precision, allocatable :: ex(:), ec(:)
- double precision, allocatable :: rho_a(:),rho_b(:),grad_rho_a(:,:),grad_rho_b(:,:),grad_rho_a_2(:),grad_rho_b_2(:),grad_rho_a_b(:)
- double precision, allocatable :: contrib_grad_xa(:,:),contrib_grad_xb(:,:),contrib_grad_ca(:,:),contrib_grad_cb(:,:)
- double precision, allocatable :: vc_rho_a(:), vc_rho_b(:), vx_rho_a(:), vx_rho_b(:)
- double precision, allocatable :: vx_grad_rho_a_2(:), vx_grad_rho_b_2(:), vx_grad_rho_a_b(:), vc_grad_rho_a_2(:), vc_grad_rho_b_2(:), vc_grad_rho_a_b(:)
- allocate(vc_rho_a(N_states), vc_rho_b(N_states), vx_rho_a(N_states), vx_rho_b(N_states))
- allocate(vx_grad_rho_a_2(N_states), vx_grad_rho_b_2(N_states), vx_grad_rho_a_b(N_states), vc_grad_rho_a_2(N_states), vc_grad_rho_b_2(N_states), vc_grad_rho_a_b(N_states))
+ double precision :: ex, ec
+ double precision :: rho_a,rho_b,grad_rho_a(3),grad_rho_b(3),grad_rho_a_2,grad_rho_b_2,grad_rho_a_b
+ double precision :: vc_rho_a, vc_rho_b, vx_rho_a, vx_rho_b
+ double precision :: vx_grad_rho_a_2, vx_grad_rho_b_2, vx_grad_rho_a_b, vc_grad_rho_a_2, vc_grad_rho_b_2, vc_grad_rho_a_b
- allocate(rho_a(N_states), rho_b(N_states),grad_rho_a(3,N_states),grad_rho_b(3,N_states))
- allocate(grad_rho_a_2(N_states),grad_rho_b_2(N_states),grad_rho_a_b(N_states), ex(N_states), ec(N_states))
energy_x_sr_pbe = 0.d0
energy_c_sr_pbe = 0.d0
do istate = 1, N_states
do i = 1, n_points_final_grid
- r(1) = final_grid_points(1,i)
- r(2) = final_grid_points(2,i)
- r(3) = final_grid_points(3,i)
weight = final_weight_at_r_vector(i)
- rho_a(istate) = one_e_dm_and_grad_alpha_in_r(4,i,istate)
- rho_b(istate) = one_e_dm_and_grad_beta_in_r(4,i,istate)
- grad_rho_a(1:3,istate) = one_e_dm_and_grad_alpha_in_r(1:3,i,istate)
- grad_rho_b(1:3,istate) = one_e_dm_and_grad_beta_in_r(1:3,i,istate)
+ rho_a = one_e_dm_and_grad_alpha_in_r(4,i,istate)
+ rho_b = one_e_dm_and_grad_beta_in_r(4,i,istate)
+ grad_rho_a(1:3) = one_e_dm_and_grad_alpha_in_r(1:3,i,istate)
+ grad_rho_b(1:3) = one_e_dm_and_grad_beta_in_r(1:3,i,istate)
grad_rho_a_2 = 0.d0
grad_rho_b_2 = 0.d0
grad_rho_a_b = 0.d0
do m = 1, 3
- grad_rho_a_2(istate) += grad_rho_a(m,istate) * grad_rho_a(m,istate)
- grad_rho_b_2(istate) += grad_rho_b(m,istate) * grad_rho_b(m,istate)
- grad_rho_a_b(istate) += grad_rho_a(m,istate) * grad_rho_b(m,istate)
+ grad_rho_a_2 += grad_rho_a(m) * grad_rho_a(m)
+ grad_rho_b_2 += grad_rho_b(m) * grad_rho_b(m)
+ grad_rho_a_b += grad_rho_a(m) * grad_rho_b(m)
enddo
! inputs
- call GGA_sr_type_functionals(r,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho_a_b, & ! outputs exchange
+ call GGA_sr_type_functionals(mu_erf_dft,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho_a_b, & ! outputs exchange
ex,vx_rho_a,vx_rho_b,vx_grad_rho_a_2,vx_grad_rho_b_2,vx_grad_rho_a_b, & ! outputs correlation
ec,vc_rho_a,vc_rho_b,vc_grad_rho_a_2,vc_grad_rho_b_2,vc_grad_rho_a_b )
- energy_x_sr_pbe += ex * weight
- energy_c_sr_pbe += ec * weight
+ energy_x_sr_pbe(istate) += ex * weight
+ energy_c_sr_pbe(istate) += ec * weight
enddo
enddo
-END_PROVIDER
-
-
- BEGIN_PROVIDER[double precision, aos_sr_vc_alpha_pbe_w , (ao_num,n_points_final_grid,N_states)]
-&BEGIN_PROVIDER[double precision, aos_sr_vc_beta_pbe_w , (ao_num,n_points_final_grid,N_states)]
-&BEGIN_PROVIDER[double precision, aos_sr_vx_alpha_pbe_w , (ao_num,n_points_final_grid,N_states)]
-&BEGIN_PROVIDER[double precision, aos_sr_vx_beta_pbe_w , (ao_num,n_points_final_grid,N_states)]
-&BEGIN_PROVIDER[double precision, aos_dsr_vc_alpha_pbe_w , (ao_num,n_points_final_grid,N_states)]
-&BEGIN_PROVIDER[double precision, aos_dsr_vc_beta_pbe_w , (ao_num,n_points_final_grid,N_states)]
-&BEGIN_PROVIDER[double precision, aos_dsr_vx_alpha_pbe_w , (ao_num,n_points_final_grid,N_states)]
-&BEGIN_PROVIDER[double precision, aos_dsr_vx_beta_pbe_w , (ao_num,n_points_final_grid,N_states)]
- implicit none
- BEGIN_DOC
-! aos_sr_vxc_alpha_pbe_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)
- END_DOC
- integer :: istate,i,j,m
- double precision :: r(3)
- double precision :: mu,weight
- double precision, allocatable :: ex(:), ec(:)
- double precision, allocatable :: rho_a(:),rho_b(:),grad_rho_a(:,:),grad_rho_b(:,:),grad_rho_a_2(:),grad_rho_b_2(:),grad_rho_a_b(:)
- double precision, allocatable :: contrib_grad_xa(:,:),contrib_grad_xb(:,:),contrib_grad_ca(:,:),contrib_grad_cb(:,:)
- double precision, allocatable :: vc_rho_a(:), vc_rho_b(:), vx_rho_a(:), vx_rho_b(:)
- double precision, allocatable :: vx_grad_rho_a_2(:), vx_grad_rho_b_2(:), vx_grad_rho_a_b(:), vc_grad_rho_a_2(:), vc_grad_rho_b_2(:), vc_grad_rho_a_b(:)
- allocate(vc_rho_a(N_states), vc_rho_b(N_states), vx_rho_a(N_states), vx_rho_b(N_states))
- allocate(vx_grad_rho_a_2(N_states), vx_grad_rho_b_2(N_states), vx_grad_rho_a_b(N_states), vc_grad_rho_a_2(N_states), vc_grad_rho_b_2(N_states), vc_grad_rho_a_b(N_states))
-
-
- allocate(rho_a(N_states), rho_b(N_states),grad_rho_a(3,N_states),grad_rho_b(3,N_states))
- allocate(grad_rho_a_2(N_states),grad_rho_b_2(N_states),grad_rho_a_b(N_states), ex(N_states), ec(N_states))
- allocate(contrib_grad_xa(3,N_states),contrib_grad_xb(3,N_states),contrib_grad_ca(3,N_states),contrib_grad_cb(3,N_states))
- aos_dsr_vc_alpha_pbe_w= 0.d0
- aos_dsr_vc_beta_pbe_w = 0.d0
- aos_dsr_vx_alpha_pbe_w= 0.d0
- aos_dsr_vx_beta_pbe_w = 0.d0
- do istate = 1, N_states
- do i = 1, n_points_final_grid
- r(1) = final_grid_points(1,i)
- r(2) = final_grid_points(2,i)
- r(3) = final_grid_points(3,i)
- weight = final_weight_at_r_vector(i)
- rho_a(istate) = one_e_dm_and_grad_alpha_in_r(4,i,istate)
- rho_b(istate) = one_e_dm_and_grad_beta_in_r(4,i,istate)
- grad_rho_a(1:3,istate) = one_e_dm_and_grad_alpha_in_r(1:3,i,istate)
- grad_rho_b(1:3,istate) = one_e_dm_and_grad_beta_in_r(1:3,i,istate)
- grad_rho_a_2 = 0.d0
- grad_rho_b_2 = 0.d0
- grad_rho_a_b = 0.d0
- do m = 1, 3
- grad_rho_a_2(istate) += grad_rho_a(m,istate) * grad_rho_a(m,istate)
- grad_rho_b_2(istate) += grad_rho_b(m,istate) * grad_rho_b(m,istate)
- grad_rho_a_b(istate) += grad_rho_a(m,istate) * grad_rho_b(m,istate)
- enddo
-
- ! inputs
- call GGA_sr_type_functionals(r,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho_a_b, & ! outputs exchange
- ex,vx_rho_a,vx_rho_b,vx_grad_rho_a_2,vx_grad_rho_b_2,vx_grad_rho_a_b, & ! outputs correlation
- ec,vc_rho_a,vc_rho_b,vc_grad_rho_a_2,vc_grad_rho_b_2,vc_grad_rho_a_b )
- vx_rho_a(istate) *= weight
- vc_rho_a(istate) *= weight
- vx_rho_b(istate) *= weight
- vc_rho_b(istate) *= weight
- do m= 1,3
- contrib_grad_ca(m,istate) = weight * (2.d0 * vc_grad_rho_a_2(istate) * grad_rho_a(m,istate) + vc_grad_rho_a_b(istate) * grad_rho_b(m,istate))
- contrib_grad_xa(m,istate) = weight * (2.d0 * vx_grad_rho_a_2(istate) * grad_rho_a(m,istate) + vx_grad_rho_a_b(istate) * grad_rho_b(m,istate))
- contrib_grad_cb(m,istate) = weight * (2.d0 * vc_grad_rho_b_2(istate) * grad_rho_b(m,istate) + vc_grad_rho_a_b(istate) * grad_rho_a(m,istate))
- contrib_grad_xb(m,istate) = weight * (2.d0 * vx_grad_rho_b_2(istate) * grad_rho_b(m,istate) + vx_grad_rho_a_b(istate) * grad_rho_a(m,istate))
- enddo
- do j = 1, ao_num
- aos_sr_vc_alpha_pbe_w(j,i,istate) = vc_rho_a(istate) * aos_in_r_array(j,i)
- aos_sr_vc_beta_pbe_w (j,i,istate) = vc_rho_b(istate) * aos_in_r_array(j,i)
- aos_sr_vx_alpha_pbe_w(j,i,istate) = vx_rho_a(istate) * aos_in_r_array(j,i)
- aos_sr_vx_beta_pbe_w (j,i,istate) = vx_rho_b(istate) * aos_in_r_array(j,i)
- enddo
- do j = 1, ao_num
- do m = 1,3
- aos_dsr_vc_alpha_pbe_w(j,i,istate) += contrib_grad_ca(m,istate) * aos_grad_in_r_array_transp_xyz(m,j,i)
- aos_dsr_vc_beta_pbe_w (j,i,istate) += contrib_grad_cb(m,istate) * aos_grad_in_r_array_transp_xyz(m,j,i)
- aos_dsr_vx_alpha_pbe_w(j,i,istate) += contrib_grad_xa(m,istate) * aos_grad_in_r_array_transp_xyz(m,j,i)
- aos_dsr_vx_beta_pbe_w (j,i,istate) += contrib_grad_xb(m,istate) * aos_grad_in_r_array_transp_xyz(m,j,i)
- enddo
- enddo
- enddo
- enddo
-
- END_PROVIDER
-
-
- BEGIN_PROVIDER [double precision, pot_sr_scal_x_alpha_ao_pbe, (ao_num,ao_num,N_states)]
-&BEGIN_PROVIDER [double precision, pot_sr_scal_c_alpha_ao_pbe, (ao_num,ao_num,N_states)]
-&BEGIN_PROVIDER [double precision, pot_sr_scal_x_beta_ao_pbe, (ao_num,ao_num,N_states)]
-&BEGIN_PROVIDER [double precision, pot_sr_scal_c_beta_ao_pbe, (ao_num,ao_num,N_states)]
- implicit none
- integer :: istate
- BEGIN_DOC
- ! intermediate quantity for the calculation of the vxc potentials for the GGA functionals related to the scalar part of the potential
- END_DOC
- pot_sr_scal_c_alpha_ao_pbe = 0.d0
- pot_sr_scal_x_alpha_ao_pbe = 0.d0
- pot_sr_scal_c_beta_ao_pbe = 0.d0
- pot_sr_scal_x_beta_ao_pbe = 0.d0
- double precision :: wall_1,wall_2
- call wall_time(wall_1)
- do istate = 1, N_states
- ! correlation alpha
- call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, &
- aos_sr_vc_alpha_pbe_w(1,1,istate),size(aos_sr_vc_alpha_pbe_w,1), &
- aos_in_r_array,size(aos_in_r_array,1),1.d0, &
- pot_sr_scal_c_alpha_ao_pbe(1,1,istate),size(pot_sr_scal_c_alpha_ao_pbe,1))
- ! correlation beta
- call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, &
- aos_sr_vc_beta_pbe_w(1,1,istate),size(aos_sr_vc_beta_pbe_w,1), &
- aos_in_r_array,size(aos_in_r_array,1),1.d0, &
- pot_sr_scal_c_beta_ao_pbe(1,1,istate),size(pot_sr_scal_c_beta_ao_pbe,1))
- ! exchange alpha
- call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, &
- aos_sr_vx_alpha_pbe_w(1,1,istate),size(aos_sr_vx_alpha_pbe_w,1), &
- aos_in_r_array,size(aos_in_r_array,1),1.d0, &
- pot_sr_scal_x_alpha_ao_pbe(1,1,istate),size(pot_sr_scal_x_alpha_ao_pbe,1))
- ! exchange beta
- call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, &
- aos_sr_vx_beta_pbe_w(1,1,istate),size(aos_sr_vx_beta_pbe_w,1), &
- aos_in_r_array,size(aos_in_r_array,1),1.d0, &
- pot_sr_scal_x_beta_ao_pbe(1,1,istate), size(pot_sr_scal_x_beta_ao_pbe,1))
-
- enddo
- call wall_time(wall_2)
-
-END_PROVIDER
-
-
- BEGIN_PROVIDER [double precision, pot_sr_grad_x_alpha_ao_pbe,(ao_num,ao_num,N_states)]
-&BEGIN_PROVIDER [double precision, pot_sr_grad_x_beta_ao_pbe,(ao_num,ao_num,N_states)]
-&BEGIN_PROVIDER [double precision, pot_sr_grad_c_alpha_ao_pbe,(ao_num,ao_num,N_states)]
-&BEGIN_PROVIDER [double precision, pot_sr_grad_c_beta_ao_pbe,(ao_num,ao_num,N_states)]
- implicit none
- BEGIN_DOC
- ! intermediate quantity for the calculation of the vxc potentials for the GGA functionals related to the gradienst of the density and orbitals
- END_DOC
- integer :: istate
- double precision :: wall_1,wall_2
- call wall_time(wall_1)
- pot_sr_grad_c_alpha_ao_pbe = 0.d0
- pot_sr_grad_x_alpha_ao_pbe = 0.d0
- pot_sr_grad_c_beta_ao_pbe = 0.d0
- pot_sr_grad_x_beta_ao_pbe = 0.d0
- do istate = 1, N_states
- ! correlation alpha
- call dgemm('N','N',ao_num,ao_num,n_points_final_grid,1.d0, &
- aos_dsr_vc_alpha_pbe_w(1,1,istate),size(aos_dsr_vc_alpha_pbe_w,1), &
- aos_in_r_array_transp,size(aos_in_r_array_transp,1),1.d0, &
- pot_sr_grad_c_alpha_ao_pbe(1,1,istate),size(pot_sr_grad_c_alpha_ao_pbe,1))
- ! correlation beta
- call dgemm('N','N',ao_num,ao_num,n_points_final_grid,1.d0, &
- aos_dsr_vc_beta_pbe_w(1,1,istate),size(aos_dsr_vc_beta_pbe_w,1), &
- aos_in_r_array_transp,size(aos_in_r_array_transp,1),1.d0, &
- pot_sr_grad_c_beta_ao_pbe(1,1,istate),size(pot_sr_grad_c_beta_ao_pbe,1))
- ! exchange alpha
- call dgemm('N','N',ao_num,ao_num,n_points_final_grid,1.d0, &
- aos_dsr_vx_alpha_pbe_w(1,1,istate),size(aos_dsr_vx_alpha_pbe_w,1), &
- aos_in_r_array_transp,size(aos_in_r_array_transp,1),1.d0, &
- pot_sr_grad_x_alpha_ao_pbe(1,1,istate),size(pot_sr_grad_x_alpha_ao_pbe,1))
- ! exchange beta
- call dgemm('N','N',ao_num,ao_num,n_points_final_grid,1.d0, &
- aos_dsr_vx_beta_pbe_w(1,1,istate),size(aos_dsr_vx_beta_pbe_w,1), &
- aos_in_r_array_transp,size(aos_in_r_array_transp,1),1.d0, &
- pot_sr_grad_x_beta_ao_pbe(1,1,istate),size(pot_sr_grad_x_beta_ao_pbe,1))
- enddo
-
- call wall_time(wall_2)
-
END_PROVIDER
BEGIN_PROVIDER [double precision, potential_x_alpha_ao_sr_pbe,(ao_num,ao_num,N_states)]
@@ -228,156 +54,25 @@ END_PROVIDER
&BEGIN_PROVIDER [double precision, potential_c_beta_ao_sr_pbe,(ao_num,ao_num,N_states)]
implicit none
BEGIN_DOC
- ! exchange / correlation potential for alpha / beta electrons with the Perdew-Burke-Ernzerhof GGA functional
+ ! exchange / correlation potential for alpha / beta electrons with the short-range version Perdew-Burke-Ernzerhof GGA functional
+ !
+ ! defined in Chem. Phys.329, 276 (2006)
END_DOC
integer :: i,j,istate
do istate = 1, n_states
do i = 1, ao_num
do j = 1, ao_num
- potential_x_alpha_ao_sr_pbe(j,i,istate) = pot_sr_scal_x_alpha_ao_pbe(j,i,istate) + pot_sr_grad_x_alpha_ao_pbe(j,i,istate) + pot_sr_grad_x_alpha_ao_pbe(i,j,istate)
- potential_x_beta_ao_sr_pbe(j,i,istate) = pot_sr_scal_x_beta_ao_pbe(j,i,istate) + pot_sr_grad_x_beta_ao_pbe(j,i,istate) + pot_sr_grad_x_beta_ao_pbe(i,j,istate)
+ potential_x_alpha_ao_sr_pbe(j,i,istate) = pot_scal_x_alpha_ao_sr_pbe(j,i,istate) + pot_grad_x_alpha_ao_sr_pbe(j,i,istate) + pot_grad_x_alpha_ao_sr_pbe(i,j,istate)
+ potential_x_beta_ao_sr_pbe(j,i,istate) = pot_scal_x_beta_ao_sr_pbe(j,i,istate) + pot_grad_x_beta_ao_sr_pbe(j,i,istate) + pot_grad_x_beta_ao_sr_pbe(i,j,istate)
- potential_c_alpha_ao_sr_pbe(j,i,istate) = pot_sr_scal_c_alpha_ao_pbe(j,i,istate) + pot_sr_grad_c_alpha_ao_pbe(j,i,istate) + pot_sr_grad_c_alpha_ao_pbe(i,j,istate)
- potential_c_beta_ao_sr_pbe(j,i,istate) = pot_sr_scal_c_beta_ao_pbe(j,i,istate) + pot_sr_grad_c_beta_ao_pbe(j,i,istate) + pot_sr_grad_c_beta_ao_pbe(i,j,istate)
+ potential_c_alpha_ao_sr_pbe(j,i,istate) = pot_scal_c_alpha_ao_sr_pbe(j,i,istate) + pot_grad_c_alpha_ao_sr_pbe(j,i,istate) + pot_grad_c_alpha_ao_sr_pbe(i,j,istate)
+ potential_c_beta_ao_sr_pbe(j,i,istate) = pot_scal_c_beta_ao_sr_pbe(j,i,istate) + pot_grad_c_beta_ao_sr_pbe(j,i,istate) + pot_grad_c_beta_ao_sr_pbe(i,j,istate)
enddo
enddo
enddo
END_PROVIDER
-
- BEGIN_PROVIDER[double precision, aos_sr_vxc_alpha_pbe_w , (ao_num,n_points_final_grid,N_states)]
-&BEGIN_PROVIDER[double precision, aos_sr_vxc_beta_pbe_w , (ao_num,n_points_final_grid,N_states)]
-&BEGIN_PROVIDER[double precision, aos_dsr_vxc_alpha_pbe_w , (ao_num,n_points_final_grid,N_states)]
-&BEGIN_PROVIDER[double precision, aos_dsr_vxc_beta_pbe_w , (ao_num,n_points_final_grid,N_states)]
- implicit none
- BEGIN_DOC
-! aos_sr_vxc_alpha_pbe_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)
- END_DOC
- integer :: istate,i,j,m
- double precision :: r(3)
- double precision :: mu,weight
- double precision, allocatable :: ex(:), ec(:)
- double precision, allocatable :: rho_a(:),rho_b(:),grad_rho_a(:,:),grad_rho_b(:,:),grad_rho_a_2(:),grad_rho_b_2(:),grad_rho_a_b(:)
- double precision, allocatable :: contrib_grad_xa(:,:),contrib_grad_xb(:,:),contrib_grad_ca(:,:),contrib_grad_cb(:,:)
- double precision, allocatable :: vc_rho_a(:), vc_rho_b(:), vx_rho_a(:), vx_rho_b(:)
- double precision, allocatable :: vx_grad_rho_a_2(:), vx_grad_rho_b_2(:), vx_grad_rho_a_b(:), vc_grad_rho_a_2(:), vc_grad_rho_b_2(:), vc_grad_rho_a_b(:)
- allocate(vc_rho_a(N_states), vc_rho_b(N_states), vx_rho_a(N_states), vx_rho_b(N_states))
- allocate(vx_grad_rho_a_2(N_states), vx_grad_rho_b_2(N_states), vx_grad_rho_a_b(N_states), vc_grad_rho_a_2(N_states), vc_grad_rho_b_2(N_states), vc_grad_rho_a_b(N_states))
-
-
- allocate(rho_a(N_states), rho_b(N_states),grad_rho_a(3,N_states),grad_rho_b(3,N_states))
- allocate(grad_rho_a_2(N_states),grad_rho_b_2(N_states),grad_rho_a_b(N_states), ex(N_states), ec(N_states))
- allocate(contrib_grad_xa(3,N_states),contrib_grad_xb(3,N_states),contrib_grad_ca(3,N_states),contrib_grad_cb(3,N_states))
-
- aos_dsr_vxc_alpha_pbe_w = 0.d0
- aos_dsr_vxc_beta_pbe_w = 0.d0
-
- do istate = 1, N_states
- do i = 1, n_points_final_grid
- r(1) = final_grid_points(1,i)
- r(2) = final_grid_points(2,i)
- r(3) = final_grid_points(3,i)
- weight = final_weight_at_r_vector(i)
- rho_a(istate) = one_e_dm_and_grad_alpha_in_r(4,i,istate)
- rho_b(istate) = one_e_dm_and_grad_beta_in_r(4,i,istate)
- grad_rho_a(1:3,istate) = one_e_dm_and_grad_alpha_in_r(1:3,i,istate)
- grad_rho_b(1:3,istate) = one_e_dm_and_grad_beta_in_r(1:3,i,istate)
- grad_rho_a_2 = 0.d0
- grad_rho_b_2 = 0.d0
- grad_rho_a_b = 0.d0
- do m = 1, 3
- grad_rho_a_2(istate) += grad_rho_a(m,istate) * grad_rho_a(m,istate)
- grad_rho_b_2(istate) += grad_rho_b(m,istate) * grad_rho_b(m,istate)
- grad_rho_a_b(istate) += grad_rho_a(m,istate) * grad_rho_b(m,istate)
- enddo
-
- ! inputs
- call GGA_sr_type_functionals(r,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho_a_b, & ! outputs exchange
- ex,vx_rho_a,vx_rho_b,vx_grad_rho_a_2,vx_grad_rho_b_2,vx_grad_rho_a_b, & ! outputs correlation
- ec,vc_rho_a,vc_rho_b,vc_grad_rho_a_2,vc_grad_rho_b_2,vc_grad_rho_a_b )
- vx_rho_a(istate) *= weight
- vc_rho_a(istate) *= weight
- vx_rho_b(istate) *= weight
- vc_rho_b(istate) *= weight
- do m= 1,3
- contrib_grad_ca(m,istate) = weight * (2.d0 * vc_grad_rho_a_2(istate) * grad_rho_a(m,istate) + vc_grad_rho_a_b(istate) * grad_rho_b(m,istate))
- contrib_grad_xa(m,istate) = weight * (2.d0 * vx_grad_rho_a_2(istate) * grad_rho_a(m,istate) + vx_grad_rho_a_b(istate) * grad_rho_b(m,istate))
- contrib_grad_cb(m,istate) = weight * (2.d0 * vc_grad_rho_b_2(istate) * grad_rho_b(m,istate) + vc_grad_rho_a_b(istate) * grad_rho_a(m,istate))
- contrib_grad_xb(m,istate) = weight * (2.d0 * vx_grad_rho_b_2(istate) * grad_rho_b(m,istate) + vx_grad_rho_a_b(istate) * grad_rho_a(m,istate))
- enddo
- do j = 1, ao_num
- aos_sr_vxc_alpha_pbe_w(j,i,istate) = ( vc_rho_a(istate) + vx_rho_a(istate) ) * aos_in_r_array(j,i)
- aos_sr_vxc_beta_pbe_w (j,i,istate) = ( vc_rho_b(istate) + vx_rho_b(istate) ) * aos_in_r_array(j,i)
- enddo
- do j = 1, ao_num
- do m = 1,3
- aos_dsr_vxc_alpha_pbe_w(j,i,istate) += ( contrib_grad_ca(m,istate) + contrib_grad_xa(m,istate) ) * aos_grad_in_r_array_transp_xyz(m,j,i)
- aos_dsr_vxc_beta_pbe_w (j,i,istate) += ( contrib_grad_cb(m,istate) + contrib_grad_xb(m,istate) ) * aos_grad_in_r_array_transp_xyz(m,j,i)
- enddo
- enddo
- enddo
- enddo
-
- END_PROVIDER
-
-
- BEGIN_PROVIDER [double precision, pot_sr_scal_xc_alpha_ao_pbe, (ao_num,ao_num,N_states)]
-&BEGIN_PROVIDER [double precision, pot_sr_scal_xc_beta_ao_pbe, (ao_num,ao_num,N_states)]
- implicit none
- integer :: istate
- BEGIN_DOC
- ! intermediate quantity for the calculation of the vxc potentials for the GGA functionals related to the scalar part of the potential
- END_DOC
- pot_sr_scal_xc_alpha_ao_pbe = 0.d0
- pot_sr_scal_xc_beta_ao_pbe = 0.d0
- double precision :: wall_1,wall_2
- call wall_time(wall_1)
- do istate = 1, N_states
- ! exchange - correlation alpha
- call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, &
- aos_sr_vxc_alpha_pbe_w(1,1,istate),size(aos_sr_vxc_alpha_pbe_w,1), &
- aos_in_r_array,size(aos_in_r_array,1),1.d0, &
- pot_sr_scal_xc_alpha_ao_pbe(1,1,istate),size(pot_sr_scal_xc_alpha_ao_pbe,1))
- ! exchange - correlation beta
- call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, &
- aos_sr_vxc_beta_pbe_w(1,1,istate),size(aos_sr_vxc_beta_pbe_w,1), &
- aos_in_r_array,size(aos_in_r_array,1),1.d0, &
- pot_sr_scal_xc_beta_ao_pbe(1,1,istate),size(pot_sr_scal_xc_beta_ao_pbe,1))
- enddo
- call wall_time(wall_2)
-
-END_PROVIDER
-
-
- BEGIN_PROVIDER [double precision, pot_sr_grad_xc_alpha_ao_pbe,(ao_num,ao_num,N_states)]
-&BEGIN_PROVIDER [double precision, pot_sr_grad_xc_beta_ao_pbe,(ao_num,ao_num,N_states)]
- implicit none
- BEGIN_DOC
- ! intermediate quantity for the calculation of the vxc potentials for the GGA functionals related to the gradienst of the density and orbitals
- END_DOC
- integer :: istate
- double precision :: wall_1,wall_2
- call wall_time(wall_1)
- pot_sr_grad_xc_alpha_ao_pbe = 0.d0
- pot_sr_grad_xc_beta_ao_pbe = 0.d0
- do istate = 1, N_states
- ! exchange - correlation alpha
- call dgemm('N','N',ao_num,ao_num,n_points_final_grid,1.d0, &
- aos_dsr_vxc_alpha_pbe_w(1,1,istate),size(aos_dsr_vxc_alpha_pbe_w,1), &
- aos_in_r_array_transp,size(aos_in_r_array_transp,1),1.d0, &
- pot_sr_grad_xc_alpha_ao_pbe(1,1,istate),size(pot_sr_grad_xc_alpha_ao_pbe,1))
- ! exchange - correlation beta
- call dgemm('N','N',ao_num,ao_num,n_points_final_grid,1.d0, &
- aos_dsr_vxc_beta_pbe_w(1,1,istate),size(aos_dsr_vxc_beta_pbe_w,1), &
- aos_in_r_array_transp,size(aos_in_r_array_transp,1),1.d0, &
- pot_sr_grad_xc_beta_ao_pbe(1,1,istate),size(pot_sr_grad_xc_beta_ao_pbe,1))
- enddo
-
- call wall_time(wall_2)
-
-END_PROVIDER
-
BEGIN_PROVIDER [double precision, potential_xc_alpha_ao_sr_pbe,(ao_num,ao_num,N_states)]
&BEGIN_PROVIDER [double precision, potential_xc_beta_ao_sr_pbe,(ao_num,ao_num,N_states)]
implicit none
@@ -388,10 +83,298 @@ END_PROVIDER
do istate = 1, n_states
do i = 1, ao_num
do j = 1, ao_num
- potential_xc_alpha_ao_sr_pbe(j,i,istate) = pot_sr_scal_xc_alpha_ao_pbe(j,i,istate) + pot_sr_grad_xc_alpha_ao_pbe(j,i,istate) + pot_sr_grad_xc_alpha_ao_pbe(i,j,istate)
- potential_xc_beta_ao_sr_pbe(j,i,istate) = pot_sr_scal_xc_beta_ao_pbe(j,i,istate) + pot_sr_grad_xc_beta_ao_pbe(j,i,istate) + pot_sr_grad_xc_beta_ao_pbe(i,j,istate)
+ potential_xc_alpha_ao_sr_pbe(j,i,istate) = pot_scal_xc_alpha_ao_sr_pbe(j,i,istate) + pot_grad_xc_alpha_ao_sr_pbe(j,i,istate) + pot_grad_xc_alpha_ao_sr_pbe(i,j,istate)
+ potential_xc_beta_ao_sr_pbe(j,i,istate) = pot_scal_xc_beta_ao_sr_pbe(j,i,istate) + pot_grad_xc_beta_ao_sr_pbe(j,i,istate) + pot_grad_xc_beta_ao_sr_pbe(i,j,istate)
enddo
enddo
enddo
END_PROVIDER
+
+
+
+ BEGIN_PROVIDER[double precision, aos_vc_alpha_sr_pbe_w , (ao_num,n_points_final_grid,N_states)]
+&BEGIN_PROVIDER[double precision, aos_vc_beta_sr_pbe_w , (ao_num,n_points_final_grid,N_states)]
+&BEGIN_PROVIDER[double precision, aos_vx_alpha_sr_pbe_w , (ao_num,n_points_final_grid,N_states)]
+&BEGIN_PROVIDER[double precision, aos_vx_beta_sr_pbe_w , (ao_num,n_points_final_grid,N_states)]
+&BEGIN_PROVIDER[double precision, aos_d_vc_alpha_sr_pbe_w , (ao_num,n_points_final_grid,N_states)]
+&BEGIN_PROVIDER[double precision, aos_d_vc_beta_sr_pbe_w , (ao_num,n_points_final_grid,N_states)]
+&BEGIN_PROVIDER[double precision, aos_d_vx_alpha_sr_pbe_w , (ao_num,n_points_final_grid,N_states)]
+&BEGIN_PROVIDER[double precision, aos_d_vx_beta_sr_pbe_w , (ao_num,n_points_final_grid,N_states)]
+ implicit none
+ BEGIN_DOC
+! intermediates to compute the sr_pbe potentials
+!
+! aos_vxc_alpha_sr_pbe_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)
+ END_DOC
+ integer :: istate,i,j,m
+ double precision :: mu,weight
+ double precision :: ex, ec
+ double precision :: rho_a,rho_b,grad_rho_a(3),grad_rho_b(3),grad_rho_a_2,grad_rho_b_2,grad_rho_a_b
+ double precision :: contrib_grad_xa(3),contrib_grad_xb(3),contrib_grad_ca(3),contrib_grad_cb(3)
+ double precision :: vc_rho_a, vc_rho_b, vx_rho_a, vx_rho_b
+ double precision :: vx_grad_rho_a_2, vx_grad_rho_b_2, vx_grad_rho_a_b, vc_grad_rho_a_2, vc_grad_rho_b_2, vc_grad_rho_a_b
+ aos_d_vc_alpha_sr_pbe_w= 0.d0
+ aos_d_vc_beta_sr_pbe_w = 0.d0
+ aos_d_vx_alpha_sr_pbe_w= 0.d0
+ aos_d_vx_beta_sr_pbe_w = 0.d0
+ do istate = 1, N_states
+ do i = 1, n_points_final_grid
+ weight = final_weight_at_r_vector(i)
+
+ rho_a = one_e_dm_and_grad_alpha_in_r(4,i,istate)
+ rho_b = one_e_dm_and_grad_beta_in_r(4,i,istate)
+ grad_rho_a(1:3) = one_e_dm_and_grad_alpha_in_r(1:3,i,istate)
+ grad_rho_b(1:3) = one_e_dm_and_grad_beta_in_r(1:3,i,istate)
+ grad_rho_a_2 = 0.d0
+ grad_rho_b_2 = 0.d0
+ grad_rho_a_b = 0.d0
+ do m = 1, 3
+ grad_rho_a_2 += grad_rho_a(m) * grad_rho_a(m)
+ grad_rho_b_2 += grad_rho_b(m) * grad_rho_b(m)
+ grad_rho_a_b += grad_rho_a(m) * grad_rho_b(m)
+ enddo
+
+ ! inputs
+ call GGA_sr_type_functionals(mu_erf_dft,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho_a_b, & ! outputs exchange
+ ex,vx_rho_a,vx_rho_b,vx_grad_rho_a_2,vx_grad_rho_b_2,vx_grad_rho_a_b, & ! outputs correlation
+ ec,vc_rho_a,vc_rho_b,vc_grad_rho_a_2,vc_grad_rho_b_2,vc_grad_rho_a_b )
+ vx_rho_a *= weight
+ vc_rho_a *= weight
+ vx_rho_b *= weight
+ vc_rho_b *= weight
+ do m= 1,3
+ contrib_grad_ca(m) = weight * (2.d0 * vc_grad_rho_a_2 * grad_rho_a(m) + vc_grad_rho_a_b * grad_rho_b(m) )
+ contrib_grad_xa(m) = weight * (2.d0 * vx_grad_rho_a_2 * grad_rho_a(m) + vx_grad_rho_a_b * grad_rho_b(m) )
+ contrib_grad_cb(m) = weight * (2.d0 * vc_grad_rho_b_2 * grad_rho_b(m) + vc_grad_rho_a_b * grad_rho_a(m) )
+ contrib_grad_xb(m) = weight * (2.d0 * vx_grad_rho_b_2 * grad_rho_b(m) + vx_grad_rho_a_b * grad_rho_a(m) )
+ enddo
+ do j = 1, ao_num
+ aos_vc_alpha_sr_pbe_w(j,i,istate) = vc_rho_a * aos_in_r_array(j,i)
+ aos_vc_beta_sr_pbe_w (j,i,istate) = vc_rho_b * aos_in_r_array(j,i)
+ aos_vx_alpha_sr_pbe_w(j,i,istate) = vx_rho_a * aos_in_r_array(j,i)
+ aos_vx_beta_sr_pbe_w (j,i,istate) = vx_rho_b * aos_in_r_array(j,i)
+ enddo
+ do j = 1, ao_num
+ do m = 1,3
+ aos_d_vc_alpha_sr_pbe_w(j,i,istate) += contrib_grad_ca(m) * aos_grad_in_r_array_transp(m,j,i)
+ aos_d_vc_beta_sr_pbe_w (j,i,istate) += contrib_grad_cb(m) * aos_grad_in_r_array_transp(m,j,i)
+ aos_d_vx_alpha_sr_pbe_w(j,i,istate) += contrib_grad_xa(m) * aos_grad_in_r_array_transp(m,j,i)
+ aos_d_vx_beta_sr_pbe_w (j,i,istate) += contrib_grad_xb(m) * aos_grad_in_r_array_transp(m,j,i)
+ enddo
+ enddo
+ enddo
+ enddo
+
+ END_PROVIDER
+
+
+ BEGIN_PROVIDER [double precision, pot_scal_x_alpha_ao_sr_pbe, (ao_num,ao_num,N_states)]
+&BEGIN_PROVIDER [double precision, pot_scal_c_alpha_ao_sr_pbe, (ao_num,ao_num,N_states)]
+&BEGIN_PROVIDER [double precision, pot_scal_x_beta_ao_sr_pbe, (ao_num,ao_num,N_states)]
+&BEGIN_PROVIDER [double precision, pot_scal_c_beta_ao_sr_pbe, (ao_num,ao_num,N_states)]
+ implicit none
+! intermediates to compute the sr_pbe potentials
+!
+ integer :: istate
+ BEGIN_DOC
+ ! intermediate quantity for the calculation of the vxc potentials for the GGA functionals related to the scalar part of the potential
+ END_DOC
+ pot_scal_c_alpha_ao_sr_pbe = 0.d0
+ pot_scal_x_alpha_ao_sr_pbe = 0.d0
+ pot_scal_c_beta_ao_sr_pbe = 0.d0
+ pot_scal_x_beta_ao_sr_pbe = 0.d0
+ double precision :: wall_1,wall_2
+ call wall_time(wall_1)
+ do istate = 1, N_states
+ ! correlation alpha
+ call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, &
+ aos_vc_alpha_sr_pbe_w(1,1,istate),size(aos_vc_alpha_sr_pbe_w,1), &
+ aos_in_r_array,size(aos_in_r_array,1),1.d0, &
+ pot_scal_c_alpha_ao_sr_pbe(1,1,istate),size(pot_scal_c_alpha_ao_sr_pbe,1))
+ ! correlation beta
+ call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, &
+ aos_vc_beta_sr_pbe_w(1,1,istate),size(aos_vc_beta_sr_pbe_w,1), &
+ aos_in_r_array,size(aos_in_r_array,1),1.d0, &
+ pot_scal_c_beta_ao_sr_pbe(1,1,istate),size(pot_scal_c_beta_ao_sr_pbe,1))
+ ! exchange alpha
+ call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, &
+ aos_vx_alpha_sr_pbe_w(1,1,istate),size(aos_vx_alpha_sr_pbe_w,1), &
+ aos_in_r_array,size(aos_in_r_array,1),1.d0, &
+ pot_scal_x_alpha_ao_sr_pbe(1,1,istate),size(pot_scal_x_alpha_ao_sr_pbe,1))
+ ! exchange beta
+ call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, &
+ aos_vx_beta_sr_pbe_w(1,1,istate),size(aos_vx_beta_sr_pbe_w,1), &
+ aos_in_r_array,size(aos_in_r_array,1),1.d0, &
+ pot_scal_x_beta_ao_sr_pbe(1,1,istate), size(pot_scal_x_beta_ao_sr_pbe,1))
+
+ enddo
+ call wall_time(wall_2)
+
+END_PROVIDER
+
+
+ BEGIN_PROVIDER [double precision, pot_grad_x_alpha_ao_sr_pbe,(ao_num,ao_num,N_states)]
+&BEGIN_PROVIDER [double precision, pot_grad_x_beta_ao_sr_pbe,(ao_num,ao_num,N_states)]
+&BEGIN_PROVIDER [double precision, pot_grad_c_alpha_ao_sr_pbe,(ao_num,ao_num,N_states)]
+&BEGIN_PROVIDER [double precision, pot_grad_c_beta_ao_sr_pbe,(ao_num,ao_num,N_states)]
+ implicit none
+ BEGIN_DOC
+ ! intermediate quantity for the calculation of the vxc potentials for the GGA functionals related to the gradienst of the density and orbitals
+ END_DOC
+ integer :: istate
+ double precision :: wall_1,wall_2
+ call wall_time(wall_1)
+ pot_grad_c_alpha_ao_sr_pbe = 0.d0
+ pot_grad_x_alpha_ao_sr_pbe = 0.d0
+ pot_grad_c_beta_ao_sr_pbe = 0.d0
+ pot_grad_x_beta_ao_sr_pbe = 0.d0
+ do istate = 1, N_states
+ ! correlation alpha
+ call dgemm('N','N',ao_num,ao_num,n_points_final_grid,1.d0, &
+ aos_d_vc_alpha_sr_pbe_w(1,1,istate),size(aos_d_vc_alpha_sr_pbe_w,1), &
+ aos_in_r_array_transp,size(aos_in_r_array_transp,1),1.d0, &
+ pot_grad_c_alpha_ao_sr_pbe(1,1,istate),size(pot_grad_c_alpha_ao_sr_pbe,1))
+ ! correlation beta
+ call dgemm('N','N',ao_num,ao_num,n_points_final_grid,1.d0, &
+ aos_d_vc_beta_sr_pbe_w(1,1,istate),size(aos_d_vc_beta_sr_pbe_w,1), &
+ aos_in_r_array_transp,size(aos_in_r_array_transp,1),1.d0, &
+ pot_grad_c_beta_ao_sr_pbe(1,1,istate),size(pot_grad_c_beta_ao_sr_pbe,1))
+ ! exchange alpha
+ call dgemm('N','N',ao_num,ao_num,n_points_final_grid,1.d0, &
+ aos_d_vx_alpha_sr_pbe_w(1,1,istate),size(aos_d_vx_alpha_sr_pbe_w,1), &
+ aos_in_r_array_transp,size(aos_in_r_array_transp,1),1.d0, &
+ pot_grad_x_alpha_ao_sr_pbe(1,1,istate),size(pot_grad_x_alpha_ao_sr_pbe,1))
+ ! exchange beta
+ call dgemm('N','N',ao_num,ao_num,n_points_final_grid,1.d0, &
+ aos_d_vx_beta_sr_pbe_w(1,1,istate),size(aos_d_vx_beta_sr_pbe_w,1), &
+ aos_in_r_array_transp,size(aos_in_r_array_transp,1),1.d0, &
+ pot_grad_x_beta_ao_sr_pbe(1,1,istate),size(pot_grad_x_beta_ao_sr_pbe,1))
+ enddo
+
+ call wall_time(wall_2)
+
+END_PROVIDER
+
+
+ BEGIN_PROVIDER[double precision, aos_vxc_alpha_sr_pbe_w , (ao_num,n_points_final_grid,N_states)]
+&BEGIN_PROVIDER[double precision, aos_vxc_beta_sr_pbe_w , (ao_num,n_points_final_grid,N_states)]
+&BEGIN_PROVIDER[double precision, aos_d_vxc_alpha_sr_pbe_w , (ao_num,n_points_final_grid,N_states)]
+&BEGIN_PROVIDER[double precision, aos_d_vxc_beta_sr_pbe_w , (ao_num,n_points_final_grid,N_states)]
+ implicit none
+ BEGIN_DOC
+! aos_vxc_alpha_sr_pbe_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)
+ END_DOC
+ integer :: istate,i,j,m
+ double precision :: mu,weight
+ double precision :: ex, ec
+ double precision :: rho_a,rho_b,grad_rho_a(3),grad_rho_b(3),grad_rho_a_2,grad_rho_b_2,grad_rho_a_b
+ double precision :: contrib_grad_xa(3),contrib_grad_xb(3),contrib_grad_ca(3),contrib_grad_cb(3)
+ double precision :: vc_rho_a, vc_rho_b, vx_rho_a, vx_rho_b
+ double precision :: vx_grad_rho_a_2, vx_grad_rho_b_2, vx_grad_rho_a_b, vc_grad_rho_a_2, vc_grad_rho_b_2, vc_grad_rho_a_b
+
+ aos_d_vxc_alpha_sr_pbe_w = 0.d0
+ aos_d_vxc_beta_sr_pbe_w = 0.d0
+
+ do istate = 1, N_states
+ do i = 1, n_points_final_grid
+ weight = final_weight_at_r_vector(i)
+ rho_a = one_e_dm_and_grad_alpha_in_r(4,i,istate)
+ rho_b = one_e_dm_and_grad_beta_in_r(4,i,istate)
+ grad_rho_a(1:3) = one_e_dm_and_grad_alpha_in_r(1:3,i,istate)
+ grad_rho_b(1:3) = one_e_dm_and_grad_beta_in_r(1:3,i,istate)
+ grad_rho_a_2 = 0.d0
+ grad_rho_b_2 = 0.d0
+ grad_rho_a_b = 0.d0
+ do m = 1, 3
+ grad_rho_a_2 += grad_rho_a(m) * grad_rho_a(m)
+ grad_rho_b_2 += grad_rho_b(m) * grad_rho_b(m)
+ grad_rho_a_b += grad_rho_a(m) * grad_rho_b(m)
+ enddo
+
+ ! inputs
+ call GGA_sr_type_functionals(mu_erf_dft,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho_a_b, & ! outputs exchange
+ ex,vx_rho_a,vx_rho_b,vx_grad_rho_a_2,vx_grad_rho_b_2,vx_grad_rho_a_b, & ! outputs correlation
+ ec,vc_rho_a,vc_rho_b,vc_grad_rho_a_2,vc_grad_rho_b_2,vc_grad_rho_a_b )
+ vx_rho_a *= weight
+ vc_rho_a *= weight
+ vx_rho_b *= weight
+ vc_rho_b *= weight
+ do m= 1,3
+ contrib_grad_ca(m) = weight * (2.d0 * vc_grad_rho_a_2 * grad_rho_a(m) + vc_grad_rho_a_b * grad_rho_b(m) )
+ contrib_grad_xa(m) = weight * (2.d0 * vx_grad_rho_a_2 * grad_rho_a(m) + vx_grad_rho_a_b * grad_rho_b(m) )
+ contrib_grad_cb(m) = weight * (2.d0 * vc_grad_rho_b_2 * grad_rho_b(m) + vc_grad_rho_a_b * grad_rho_a(m) )
+ contrib_grad_xb(m) = weight * (2.d0 * vx_grad_rho_b_2 * grad_rho_b(m) + vx_grad_rho_a_b * grad_rho_a(m) )
+ enddo
+ do j = 1, ao_num
+ aos_vxc_alpha_sr_pbe_w(j,i,istate) = ( vc_rho_a + vx_rho_a ) * aos_in_r_array(j,i)
+ aos_vxc_beta_sr_pbe_w (j,i,istate) = ( vc_rho_b + vx_rho_b ) * aos_in_r_array(j,i)
+ enddo
+ do j = 1, ao_num
+ do m = 1,3
+ aos_d_vxc_alpha_sr_pbe_w(j,i,istate) += ( contrib_grad_ca(m) + contrib_grad_xa(m) ) * aos_grad_in_r_array_transp(m,j,i)
+ aos_d_vxc_beta_sr_pbe_w (j,i,istate) += ( contrib_grad_cb(m) + contrib_grad_xb(m) ) * aos_grad_in_r_array_transp(m,j,i)
+ enddo
+ enddo
+ enddo
+ enddo
+
+ END_PROVIDER
+
+
+ BEGIN_PROVIDER [double precision, pot_scal_xc_alpha_ao_sr_pbe, (ao_num,ao_num,N_states)]
+&BEGIN_PROVIDER [double precision, pot_scal_xc_beta_ao_sr_pbe, (ao_num,ao_num,N_states)]
+ implicit none
+ integer :: istate
+ BEGIN_DOC
+ ! intermediate quantity for the calculation of the vxc potentials for the GGA functionals related to the scalar part of the potential
+ END_DOC
+ pot_scal_xc_alpha_ao_sr_pbe = 0.d0
+ pot_scal_xc_beta_ao_sr_pbe = 0.d0
+ double precision :: wall_1,wall_2
+ call wall_time(wall_1)
+ do istate = 1, N_states
+ ! exchange - correlation alpha
+ call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, &
+ aos_vxc_alpha_sr_pbe_w(1,1,istate),size(aos_vxc_alpha_sr_pbe_w,1), &
+ aos_in_r_array,size(aos_in_r_array,1),1.d0, &
+ pot_scal_xc_alpha_ao_sr_pbe(1,1,istate),size(pot_scal_xc_alpha_ao_sr_pbe,1))
+ ! exchange - correlation beta
+ call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, &
+ aos_vxc_beta_sr_pbe_w(1,1,istate),size(aos_vxc_beta_sr_pbe_w,1), &
+ aos_in_r_array,size(aos_in_r_array,1),1.d0, &
+ pot_scal_xc_beta_ao_sr_pbe(1,1,istate),size(pot_scal_xc_beta_ao_sr_pbe,1))
+ enddo
+ call wall_time(wall_2)
+
+END_PROVIDER
+
+
+ BEGIN_PROVIDER [double precision, pot_grad_xc_alpha_ao_sr_pbe,(ao_num,ao_num,N_states)]
+&BEGIN_PROVIDER [double precision, pot_grad_xc_beta_ao_sr_pbe,(ao_num,ao_num,N_states)]
+ implicit none
+ BEGIN_DOC
+ ! intermediate quantity for the calculation of the vxc potentials for the GGA functionals related to the gradienst of the density and orbitals
+ END_DOC
+ integer :: istate
+ double precision :: wall_1,wall_2
+ call wall_time(wall_1)
+ pot_grad_xc_alpha_ao_sr_pbe = 0.d0
+ pot_grad_xc_beta_ao_sr_pbe = 0.d0
+ do istate = 1, N_states
+ ! exchange - correlation alpha
+ call dgemm('N','N',ao_num,ao_num,n_points_final_grid,1.d0, &
+ aos_d_vxc_alpha_sr_pbe_w(1,1,istate),size(aos_d_vxc_alpha_sr_pbe_w,1), &
+ aos_in_r_array_transp,size(aos_in_r_array_transp,1),1.d0, &
+ pot_grad_xc_alpha_ao_sr_pbe(1,1,istate),size(pot_grad_xc_alpha_ao_sr_pbe,1))
+ ! exchange - correlation beta
+ call dgemm('N','N',ao_num,ao_num,n_points_final_grid,1.d0, &
+ aos_d_vxc_beta_sr_pbe_w(1,1,istate),size(aos_d_vxc_beta_sr_pbe_w,1), &
+ aos_in_r_array_transp,size(aos_in_r_array_transp,1),1.d0, &
+ pot_grad_xc_beta_ao_sr_pbe(1,1,istate),size(pot_grad_xc_beta_ao_sr_pbe,1))
+ enddo
+
+ call wall_time(wall_2)
+
+END_PROVIDER
+
diff --git a/src/hartree_fock/10.hf.bats b/src/hartree_fock/10.hf.bats
index a45d5daf..6f13e595 100644
--- a/src/hartree_fock/10.hf.bats
+++ b/src/hartree_fock/10.hf.bats
@@ -5,13 +5,14 @@ source $QP_ROOT/quantum_package.rc
function run() {
- thresh=1.e-7
+ thresh=1.e-5
test_exe scf || skip
qp set_file $1
qp edit --check
qp reset --mos
- qp run scf
- qp set_frozen_core
+ qp set scf_utils n_it_scf_max 50
+ qp run scf
+# qp set_frozen_core
energy="$(ezfio get hartree_fock energy)"
eq $energy $2 $thresh
}
@@ -21,12 +22,25 @@ function run() {
run b2_stretched.ezfio -48.9950585434279
}
+@test "LiF" { # 3 s
+ run lif.ezfio -106.9801081911955
+}
+
+@test "Be" { # 3 s
+ run be.ezfio -14.57287346825270
+}
+
+@test "F" { # 3 s
+ run f.ezfio -99.40093527229389
+}
+
+
@test "SiH2_3B1" { # 0.539000 1.51094s
run sih2_3b1.ezfio -289.9654718453571
}
@test "SO" { # 0.539000 5.70403s
- run so.ezfio -25.7175263371941
+ run so.ezfio -25.7175272905296
}
@test "HCO" { # 0.636700 1.55279s
@@ -94,13 +108,13 @@ function run() {
}
@test "C2H2" { # 19.599000 37.7923s
- run c2h2.ezfio -12.12144019495306
+ run c2h2.ezfio -12.12144044853196
}
@test "SiH3" { # 20.316100 54.0861s
[[ -n $TRAVIS ]] && skip
- run sih3.ezfio -5.455398769158780
+ run sih3.ezfio -5.455400439077580
}
@test "OH" { # 32.042200 1.36478m
@@ -117,6 +131,6 @@ function run() {
@test "SO2" { # 71.894900 3.22567m
[[ -n $TRAVIS ]] && skip
- run so2.ezfio -41.55800190733211
+ run so2.ezfio -41.55800401346361
}
diff --git a/src/hartree_fock/fock_matrix_hf.irp.f b/src/hartree_fock/fock_matrix_hf.irp.f
index 4a62dcf3..d7d8fa7d 100644
--- a/src/hartree_fock/fock_matrix_hf.irp.f
+++ b/src/hartree_fock/fock_matrix_hf.irp.f
@@ -25,7 +25,7 @@
!$OMP local_threshold)&
!$OMP SHARED(ao_num,SCF_density_matrix_ao_alpha,SCF_density_matrix_ao_beta,&
!$OMP ao_integrals_map,ao_integrals_threshold, ao_two_e_integral_schwartz, &
- !$OMP ao_overlap_abs, ao_two_e_integral_alpha, ao_two_e_integral_beta)
+ !$OMP ao_two_e_integral_alpha, ao_two_e_integral_beta)
allocate(keys(1), values(1))
allocate(ao_two_e_integral_alpha_tmp(ao_num,ao_num), &
@@ -48,8 +48,8 @@
l = ll(1)
j = jj(1)
- if (ao_overlap_abs(k,l)*ao_overlap_abs(i,j) &
- < ao_integrals_threshold) then
+ logical, external :: ao_two_e_integral_zero
+ if (ao_two_e_integral_zero(i,k,j,l)) then
cycle
endif
local_threshold = ao_two_e_integral_schwartz(k,l)*ao_two_e_integral_schwartz(i,j)
diff --git a/src/kohn_sham/fock_matrix_ks.irp.f b/src/kohn_sham/fock_matrix_ks.irp.f
index a11906db..6c3c5f9f 100644
--- a/src/kohn_sham/fock_matrix_ks.irp.f
+++ b/src/kohn_sham/fock_matrix_ks.irp.f
@@ -28,7 +28,7 @@
!$OMP local_threshold)&
!$OMP SHARED(ao_num,SCF_density_matrix_ao_alpha,SCF_density_matrix_ao_beta,&
!$OMP ao_integrals_map,ao_integrals_threshold, ao_two_e_integral_schwartz, &
- !$OMP ao_overlap_abs, ao_two_e_integral_alpha, ao_two_e_integral_beta)
+ !$OMP ao_two_e_integral_alpha, ao_two_e_integral_beta)
allocate(keys(1), values(1))
allocate(ao_two_e_integral_alpha_tmp(ao_num,ao_num), &
@@ -51,8 +51,8 @@
l = ll(1)
j = jj(1)
- if (ao_overlap_abs(k,l)*ao_overlap_abs(i,j) &
- < ao_integrals_threshold) then
+ logical, external :: ao_two_e_integral_zero
+ if (ao_two_e_integral_zero(i,k,j,l)) then
cycle
endif
local_threshold = ao_two_e_integral_schwartz(k,l)*ao_two_e_integral_schwartz(i,j)
diff --git a/src/kohn_sham_rs/fock_matrix_rs_ks.irp.f b/src/kohn_sham_rs/fock_matrix_rs_ks.irp.f
index 2cfeb109..17972a79 100644
--- a/src/kohn_sham_rs/fock_matrix_rs_ks.irp.f
+++ b/src/kohn_sham_rs/fock_matrix_rs_ks.irp.f
@@ -26,7 +26,7 @@
!$OMP local_threshold)&
!$OMP SHARED(ao_num,SCF_density_matrix_ao_alpha,SCF_density_matrix_ao_beta,&
!$OMP ao_integrals_map,ao_integrals_threshold, ao_two_e_integral_schwartz, &
- !$OMP ao_overlap_abs, ao_two_e_integral_alpha, ao_two_e_integral_beta)
+ !$OMP ao_two_e_integral_alpha, ao_two_e_integral_beta)
allocate(keys(1), values(1))
allocate(ao_two_e_integral_alpha_tmp(ao_num,ao_num), &
@@ -49,8 +49,8 @@
l = ll(1)
j = jj(1)
- if (ao_overlap_abs(k,l)*ao_overlap_abs(i,j) &
- < ao_integrals_threshold) then
+ logical, external :: ao_two_e_integral_zero
+ if (ao_two_e_integral_zero(i,k,j,l)) then
cycle
endif
local_threshold = ao_two_e_integral_schwartz(k,l)*ao_two_e_integral_schwartz(i,j)
diff --git a/src/mo_basis/EZFIO.cfg b/src/mo_basis/EZFIO.cfg
index 76ee15e9..762eb268 100644
--- a/src/mo_basis/EZFIO.cfg
+++ b/src/mo_basis/EZFIO.cfg
@@ -52,6 +52,5 @@ interface: ezfio
[mo_num_per_kpt]
type: integer
doc: Number of |MOs| per kpt
-default: =(mo_basis.mo_num/nuclei.kpt_num)
interface: ezfio
diff --git a/src/mo_basis/mos.irp.f b/src/mo_basis/mos.irp.f
index d8ff9cde..440d1703 100644
--- a/src/mo_basis/mos.irp.f
+++ b/src/mo_basis/mos.irp.f
@@ -39,6 +39,47 @@ BEGIN_PROVIDER [ integer, mo_num ]
END_PROVIDER
+BEGIN_PROVIDER [ integer, mo_num_per_kpt ]
+ implicit none
+ BEGIN_DOC
+ ! Number of MOs per kpt
+ END_DOC
+
+ logical :: has
+ PROVIDE ezfio_filename
+ if (mpi_master) then
+ call ezfio_has_mo_basis_mo_num_per_kpt(has)
+ endif
+ IRP_IF MPI_DEBUG
+ print *, irp_here, mpi_rank
+ call MPI_BARRIER(MPI_COMM_WORLD, ierr)
+ IRP_ENDIF
+ IRP_IF MPI
+ include 'mpif.h'
+ integer :: ierr
+ call MPI_BCAST( has, 1, MPI_LOGICAL, 0, MPI_COMM_WORLD, ierr)
+ if (ierr /= MPI_SUCCESS) then
+ stop 'Unable to read mo_num_per_kpt with MPI'
+ endif
+ IRP_ENDIF
+ if (.not.has) then
+ mo_num_per_kpt = ao_ortho_canonical_num_per_kpt_max
+ else
+ if (mpi_master) then
+ call ezfio_get_mo_basis_mo_num_per_kpt(mo_num_per_kpt)
+ endif
+ IRP_IF MPI
+ call MPI_BCAST( mo_num_per_kpt, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr)
+ if (ierr /= MPI_SUCCESS) then
+ stop 'Unable to read mo_num_per_kpt with MPI'
+ endif
+ IRP_ENDIF
+ endif
+ call write_int(6,mo_num_per_kpt,'mo_num_per_kpt')
+ ASSERT (mo_num_per_kpt > 0)
+
+END_PROVIDER
+
BEGIN_PROVIDER [ double precision, mo_coef, (ao_num,mo_num) ]
implicit none
diff --git a/src/mo_basis/mos_cplx.irp.f b/src/mo_basis/mos_cplx.irp.f
index fb90d807..19abe30e 100644
--- a/src/mo_basis/mos_cplx.irp.f
+++ b/src/mo_basis/mos_cplx.irp.f
@@ -1,10 +1,10 @@
-BEGIN_PROVIDER [ integer, mo_num_per_kpt ]
- implicit none
- BEGIN_DOC
- ! number of mos per kpt.
- END_DOC
- mo_num_per_kpt = mo_num/kpt_num
-END_PROVIDER
+!BEGIN_PROVIDER [ integer, mo_num_per_kpt ]
+! implicit none
+! BEGIN_DOC
+! ! number of mos per kpt.
+! END_DOC
+! mo_num_per_kpt = mo_num/kpt_num
+!END_PROVIDER
BEGIN_PROVIDER [ complex*16, mo_coef_complex, (ao_num,mo_num) ]
implicit none
diff --git a/src/mo_basis/mos_in_r.irp.f b/src/mo_basis/mos_in_r.irp.f
index 7759b222..049db8aa 100644
--- a/src/mo_basis/mos_in_r.irp.f
+++ b/src/mo_basis/mos_in_r.irp.f
@@ -37,18 +37,18 @@ subroutine give_all_mos_and_grad_and_lapl_at_r(r,mos_array,mos_grad_array,mos_la
integer :: i,j,k
double precision :: aos_array(ao_num),aos_grad_array(ao_num,3),aos_lapl_array(ao_num,3)
call give_all_aos_and_grad_and_lapl_at_r(r,aos_array,aos_grad_array,aos_lapl_array)
- mos_array=0d0
- mos_grad_array=0d0
- mos_lapl_array=0d0
+ mos_array = 0.d0
+ mos_grad_array = 0.d0
+ mos_lapl_array = 0.d0
do j = 1, mo_num
do k=1, ao_num
- mos_array(j) += mo_coef(k,j)*aos_array(k)
- mos_grad_array(j,1) += mo_coef(k,j)*aos_grad_array(k,1)
- mos_grad_array(j,2) += mo_coef(k,j)*aos_grad_array(k,2)
- mos_grad_array(j,3) += mo_coef(k,j)*aos_grad_array(k,3)
- mos_lapl_array(j,1) += mo_coef(k,j)*aos_lapl_array(k,1)
- mos_lapl_array(j,2) += mo_coef(k,j)*aos_lapl_array(k,2)
- mos_lapl_array(j,3) += mo_coef(k,j)*aos_lapl_array(k,3)
+ mos_array(j) += mo_coef(k,j) * aos_array(k)
+ mos_grad_array(j,1) += mo_coef(k,j) * aos_grad_array(k,1)
+ mos_grad_array(j,2) += mo_coef(k,j) * aos_grad_array(k,2)
+ mos_grad_array(j,3) += mo_coef(k,j) * aos_grad_array(k,3)
+ mos_lapl_array(j,1) += mo_coef(k,j) * aos_lapl_array(k,1)
+ mos_lapl_array(j,2) += mo_coef(k,j) * aos_lapl_array(k,2)
+ mos_lapl_array(j,3) += mo_coef(k,j) * aos_lapl_array(k,3)
enddo
enddo
end
diff --git a/src/mo_guess/mo_ortho_lowdin.irp.f b/src/mo_guess/mo_ortho_lowdin.irp.f
index 47a1d24c..8edf7c48 100644
--- a/src/mo_guess/mo_ortho_lowdin.irp.f
+++ b/src/mo_guess/mo_ortho_lowdin.irp.f
@@ -13,7 +13,7 @@ BEGIN_PROVIDER [double precision, ao_ortho_lowdin_coef, (ao_num,ao_num)]
do j=1, ao_num
tmp_matrix(j,j) = 1.d0
enddo
- call ortho_lowdin(ao_overlap,ao_num,ao_num,tmp_matrix,ao_num,ao_num)
+ call ortho_lowdin(ao_overlap,ao_num,ao_num,tmp_matrix,ao_num,ao_num,lin_dep_cutoff)
do i=1, ao_num
do j=1, ao_num
ao_ortho_lowdin_coef(j,i) = tmp_matrix(i,j)
diff --git a/src/mo_guess/mo_ortho_lowdin_cplx.irp.f b/src/mo_guess/mo_ortho_lowdin_cplx.irp.f
index 3a2750cd..b3b64ce4 100644
--- a/src/mo_guess/mo_ortho_lowdin_cplx.irp.f
+++ b/src/mo_guess/mo_ortho_lowdin_cplx.irp.f
@@ -12,7 +12,7 @@ BEGIN_PROVIDER [complex*16, ao_ortho_lowdin_coef_complex, (ao_num,ao_num)]
do j=1, ao_num
tmp_matrix(j,j) = (1.d0,0.d0)
enddo
- call ortho_lowdin_complex(ao_overlap_complex,ao_num,ao_num,tmp_matrix,ao_num,ao_num)
+ call ortho_lowdin_complex(ao_overlap_complex,ao_num,ao_num,tmp_matrix,ao_num,ao_num,lin_dep_cutoff)
do i=1, ao_num
do j=1, ao_num
ao_ortho_lowdin_coef_complex(j,i) = tmp_matrix(i,j)
@@ -68,7 +68,7 @@ BEGIN_PROVIDER [complex*16, ao_ortho_lowdin_coef_kpts, (ao_num_per_kpt,ao_num_pe
do j=1, ao_num
tmp_matrix(j,j) = (1.d0,0.d0)
enddo
- call ortho_lowdin_complex(ao_overlap_kpts(:,:,k),ao_num_per_kpt,ao_num_per_kpt,tmp_matrix,ao_num_per_kpt,ao_num_per_kpt)
+ call ortho_lowdin_complex(ao_overlap_kpts(:,:,k),ao_num_per_kpt,ao_num_per_kpt,tmp_matrix,ao_num_per_kpt,ao_num_per_kpt,lin_dep_cutoff)
do i=1, ao_num_per_kpt
do j=1, ao_num_per_kpt
ao_ortho_lowdin_coef_kpts(j,i,k) = tmp_matrix(i,j)
diff --git a/src/mo_one_e_ints/EZFIO.cfg b/src/mo_one_e_ints/EZFIO.cfg
index 23b30aba..6dcb674e 100644
--- a/src/mo_one_e_ints/EZFIO.cfg
+++ b/src/mo_one_e_ints/EZFIO.cfg
@@ -1,22 +1,22 @@
-[mo_integrals_e_n]
+[mo_integrals_n_e]
type: double precision
doc: Nucleus-electron integrals in |MO| basis set
size: (mo_basis.mo_num,mo_basis.mo_num)
interface: ezfio
-[mo_integrals_e_n_complex]
+[mo_integrals_n_e_complex]
type: double precision
doc: Complex nucleus-electron integrals in |MO| basis set
size: (2,mo_basis.mo_num,mo_basis.mo_num)
interface: ezfio
-[mo_integrals_e_n_kpts]
+[mo_integrals_n_e_kpts]
type: double precision
doc: Complex nucleus-electron integrals in |MO| basis set
size: (2,mo_basis.mo_num_per_kpt,mo_basis.mo_num_per_kpt,nuclei.kpt_num)
interface: ezfio
-[io_mo_integrals_e_n]
+[io_mo_integrals_n_e]
type: Disk_access
doc: Read/Write |MO| electron-nucleus attraction integrals from/to disk [ Write | Read | None ]
interface: ezfio,provider,ocaml
@@ -59,7 +59,6 @@ doc: Read/Write |MO| one-electron overlap integrals from/to disk [ Write | Read
interface: ezfio,provider,ocaml
default: None
-
[mo_integrals_pseudo]
type: double precision
doc: Pseudopotential integrals in |MO| basis set
@@ -108,4 +107,3 @@ type: Disk_access
doc: Read/Write |MO| one-electron integrals from/to disk [ Write | Read | None ]
interface: ezfio,provider,ocaml
default: None
-
diff --git a/src/mo_one_e_ints/mo_one_e_ints.irp.f b/src/mo_one_e_ints/mo_one_e_ints.irp.f
index 78b9a960..7ca8620a 100644
--- a/src/mo_one_e_ints/mo_one_e_ints.irp.f
+++ b/src/mo_one_e_ints/mo_one_e_ints.irp.f
@@ -12,10 +12,6 @@ BEGIN_PROVIDER [ double precision, mo_one_e_integrals,(mo_num,mo_num)]
ELSE
mo_one_e_integrals = mo_integrals_n_e + mo_kinetic_integrals
- IF (DO_PSEUDO) THEN
- mo_one_e_integrals += mo_pseudo_integrals
- ENDIF
-
ENDIF
IF (write_mo_one_e_integrals) THEN
diff --git a/src/mo_one_e_ints/orthonormalize.irp.f b/src/mo_one_e_ints/orthonormalize.irp.f
index d7949ace..4818a7aa 100644
--- a/src/mo_one_e_ints/orthonormalize.irp.f
+++ b/src/mo_one_e_ints/orthonormalize.irp.f
@@ -5,14 +5,14 @@ subroutine orthonormalize_mos
do k=1,kpt_num
m = size(mo_coef_kpts,1)
p = size(mo_overlap_kpts,1)
- call ortho_lowdin_complex(mo_overlap_kpts(1,1,k),p,mo_num_per_kpt,mo_coef_kpts(1,1,k),m,ao_num_per_kpt)
+ call ortho_lowdin_complex(mo_overlap_kpts(1,1,k),p,mo_num_per_kpt,mo_coef_kpts(1,1,k),m,ao_num_per_kpt,lin_dep_cutoff)
enddo
mo_label = 'Orthonormalized'
SOFT_TOUCH mo_coef_kpts mo_label
else
m = size(mo_coef,1)
p = size(mo_overlap,1)
- call ortho_lowdin(mo_overlap,p,mo_num,mo_coef,m,ao_num)
+ call ortho_lowdin(mo_overlap,p,mo_num,mo_coef,m,ao_num,lin_dep_cutoff)
mo_label = 'Orthonormalized'
SOFT_TOUCH mo_coef mo_label
endif
diff --git a/src/mo_one_e_ints/pot_mo_ints.irp.f b/src/mo_one_e_ints/pot_mo_ints.irp.f
index 6903d972..c6fc53a5 100644
--- a/src/mo_one_e_ints/pot_mo_ints.irp.f
+++ b/src/mo_one_e_ints/pot_mo_ints.irp.f
@@ -4,8 +4,8 @@ BEGIN_PROVIDER [double precision, mo_integrals_n_e, (mo_num,mo_num)]
! Nucleus-electron interaction on the |MO| basis
END_DOC
- if (read_mo_integrals_e_n) then
- call ezfio_get_mo_one_e_ints_mo_integrals_e_n(mo_integrals_n_e)
+ if (read_mo_integrals_n_e) then
+ call ezfio_get_mo_one_e_ints_mo_integrals_n_e(mo_integrals_n_e)
print *, 'MO N-e integrals read from disk'
else
call ao_to_mo( &
@@ -15,8 +15,8 @@ BEGIN_PROVIDER [double precision, mo_integrals_n_e, (mo_num,mo_num)]
size(mo_integrals_n_e,1) &
)
endif
- if (write_mo_integrals_e_n) then
- call ezfio_set_mo_one_e_ints_mo_integrals_e_n(mo_integrals_n_e)
+ if (write_mo_integrals_n_e) then
+ call ezfio_set_mo_one_e_ints_mo_integrals_n_e(mo_integrals_n_e)
print *, 'MO N-e integrals written to disk'
endif
diff --git a/src/mo_one_e_ints/pot_mo_ints_cplx.irp.f b/src/mo_one_e_ints/pot_mo_ints_cplx.irp.f
index a9f793d9..f472a8ff 100644
--- a/src/mo_one_e_ints/pot_mo_ints_cplx.irp.f
+++ b/src/mo_one_e_ints/pot_mo_ints_cplx.irp.f
@@ -6,8 +6,8 @@ BEGIN_PROVIDER [complex*16, mo_integrals_n_e_complex, (mo_num,mo_num)]
integer :: i,j
print *, 'Providing MO N-e integrals'
- if (read_mo_integrals_e_n) then
- call ezfio_get_mo_one_e_ints_mo_integrals_e_n_complex(mo_integrals_n_e_complex)
+ if (read_mo_integrals_n_e) then
+ call ezfio_get_mo_one_e_ints_mo_integrals_n_e_complex(mo_integrals_n_e_complex)
print *, 'MO N-e integrals read from disk'
else
print *, 'Providing MO N-e integrals from AO N-e integrals'
@@ -18,8 +18,8 @@ BEGIN_PROVIDER [complex*16, mo_integrals_n_e_complex, (mo_num,mo_num)]
size(mo_integrals_n_e_complex,1) &
)
endif
- if (write_mo_integrals_e_n) then
- call ezfio_set_mo_one_e_ints_mo_integrals_e_n_complex(mo_integrals_n_e_complex)
+ if (write_mo_integrals_n_e) then
+ call ezfio_set_mo_one_e_ints_mo_integrals_n_e_complex(mo_integrals_n_e_complex)
print *, 'MO N-e integrals written to disk'
endif
@@ -39,8 +39,8 @@ BEGIN_PROVIDER [complex*16, mo_integrals_n_e_kpts, (mo_num_per_kpt,mo_num_per_kp
integer :: i,j
print *, 'Providing MO N-e integrals'
- if (read_mo_integrals_e_n) then
- call ezfio_get_mo_one_e_ints_mo_integrals_e_n_kpts(mo_integrals_n_e_kpts)
+ if (read_mo_integrals_n_e) then
+ call ezfio_get_mo_one_e_ints_mo_integrals_n_e_kpts(mo_integrals_n_e_kpts)
print *, 'MO N-e integrals read from disk'
else
print *, 'Providing MO N-e integrals from AO N-e integrals'
@@ -51,8 +51,8 @@ BEGIN_PROVIDER [complex*16, mo_integrals_n_e_kpts, (mo_num_per_kpt,mo_num_per_kp
size(mo_integrals_n_e_kpts,1) &
)
endif
- if (write_mo_integrals_e_n) then
- call ezfio_set_mo_one_e_ints_mo_integrals_e_n_kpts(mo_integrals_n_e_kpts)
+ if (write_mo_integrals_n_e) then
+ call ezfio_set_mo_one_e_ints_mo_integrals_n_e_kpts(mo_integrals_n_e_kpts)
print *, 'MO N-e integrals written to disk'
endif
diff --git a/src/mo_two_e_ints/EZFIO.cfg b/src/mo_two_e_ints/EZFIO.cfg
index 8cb039ea..c708792f 100644
--- a/src/mo_two_e_ints/EZFIO.cfg
+++ b/src/mo_two_e_ints/EZFIO.cfg
@@ -11,6 +11,12 @@ interface: ezfio,provider,ocaml
default: 1.e-15
ezfio_name: threshold_mo
+[no_vvvv_integrals]
+type: logical
+doc: If `True`, computes all integrals except for the integrals having 3 or 4 virtual indices
+interface: ezfio,provider,ocaml
+default: false
+
[io_df_mo_integrals]
type: Disk_access
doc: Read/Write df |MO| integrals from/to disk [ Write | Read | None ]
diff --git a/src/mo_two_e_ints/four_idx_novvvv.irp.f b/src/mo_two_e_ints/four_idx_novvvv.irp.f
index 054d0a35..a4cdfd52 100644
--- a/src/mo_two_e_ints/four_idx_novvvv.irp.f
+++ b/src/mo_two_e_ints/four_idx_novvvv.irp.f
@@ -1,11 +1,11 @@
-BEGIN_PROVIDER [ logical, no_vvvv_integrals ]
- implicit none
- BEGIN_DOC
+!BEGIN_PROVIDER [ logical, no_vvvv_integrals ]
+! implicit none
+! BEGIN_DOC
! If `True`, computes all integrals except for the integrals having 3 or 4 virtual indices
- END_DOC
-
- no_vvvv_integrals = .False.
-END_PROVIDER
+! END_DOC
+!
+! no_vvvv_integrals = .False.
+!END_PROVIDER
BEGIN_PROVIDER [ double precision, mo_coef_novirt, (ao_num,n_core_inact_act_orb) ]
implicit none
@@ -56,6 +56,8 @@ subroutine four_idx_novvvv
BEGIN_DOC
! Retransform MO integrals for next CAS-SCF step
END_DOC
+ print*,'Using partial transformation'
+ print*,'It will not transform all integrals with at least 3 indices within the virtuals'
integer :: i,j,k,l,n_integrals
double precision, allocatable :: f(:,:,:), f2(:,:,:), d(:,:), T(:,:,:,:), T2(:,:,:,:)
double precision, external :: get_ao_two_e_integral
diff --git a/src/mo_two_e_ints/map_integrals.irp.f b/src/mo_two_e_ints/map_integrals.irp.f
index bc69e10a..3b251f9f 100644
--- a/src/mo_two_e_ints/map_integrals.irp.f
+++ b/src/mo_two_e_ints/map_integrals.irp.f
@@ -134,7 +134,6 @@ double precision function mo_two_e_integral(i,j,k,l)
integer, intent(in) :: i,j,k,l
double precision :: get_two_e_integral
PROVIDE mo_two_e_integrals_in_map mo_integrals_cache
- PROVIDE mo_two_e_integrals_in_map
!DIR$ FORCEINLINE
mo_two_e_integral = get_two_e_integral(i,j,k,l,mo_integrals_map)
return
@@ -209,47 +208,12 @@ subroutine get_mo_two_e_integrals_ij(k,l,sze,out_array,map)
integer, intent(in) :: k,l, sze
double precision, intent(out) :: out_array(sze,sze)
type(map_type), intent(inout) :: map
- integer :: i,j,kk,ll,m
- integer(key_kind),allocatable :: hash(:)
- integer ,allocatable :: pairs(:,:), iorder(:)
+ integer :: j
real(integral_kind), allocatable :: tmp_val(:)
- PROVIDE mo_two_e_integrals_in_map
- allocate (hash(sze*sze), pairs(2,sze*sze),iorder(sze*sze), &
- tmp_val(sze*sze))
-
- kk=0
- out_array = 0.d0
do j=1,sze
- do i=1,sze
- kk += 1
- !DIR$ FORCEINLINE
- call two_e_integrals_index(i,j,k,l,hash(kk))
- pairs(1,kk) = i
- pairs(2,kk) = j
- iorder(kk) = kk
- enddo
+ call get_mo_two_e_integrals(j,k,l,sze,out_array(1,j),map)
enddo
-
- logical :: integral_is_in_map
- if (key_kind == 8) then
- call i8radix_sort(hash,iorder,kk,-1)
- else if (key_kind == 4) then
- call iradix_sort(hash,iorder,kk,-1)
- else if (key_kind == 2) then
- call i2radix_sort(hash,iorder,kk,-1)
- endif
-
- call map_get_many(mo_integrals_map, hash, tmp_val, kk)
-
- do ll=1,kk
- m = iorder(ll)
- i=pairs(1,m)
- j=pairs(2,m)
- out_array(i,j) = tmp_val(ll)
- enddo
-
- deallocate(pairs,hash,iorder,tmp_val)
end
subroutine get_mo_two_e_integrals_i1j1(k,l,sze,out_array,map)
@@ -263,47 +227,13 @@ subroutine get_mo_two_e_integrals_i1j1(k,l,sze,out_array,map)
integer, intent(in) :: k,l, sze
double precision, intent(out) :: out_array(sze,sze)
type(map_type), intent(inout) :: map
- integer :: i,j,kk,ll,m
- integer(key_kind),allocatable :: hash(:)
- integer ,allocatable :: pairs(:,:), iorder(:)
- real(integral_kind), allocatable :: tmp_val(:)
-
+ integer :: j
PROVIDE mo_two_e_integrals_in_map
- allocate (hash(sze*sze), pairs(2,sze*sze),iorder(sze*sze), &
- tmp_val(sze*sze))
- kk=0
- out_array = 0.d0
do j=1,sze
- do i=1,sze
- kk += 1
- !DIR$ FORCEINLINE
- call two_e_integrals_index(i,k,j,l,hash(kk))
- pairs(1,kk) = i
- pairs(2,kk) = j
- iorder(kk) = kk
- enddo
+ call get_mo_two_e_integrals(k,j,l,sze,out_array(1,j),map)
enddo
- logical :: integral_is_in_map
- if (key_kind == 8) then
- call i8radix_sort(hash,iorder,kk,-1)
- else if (key_kind == 4) then
- call iradix_sort(hash,iorder,kk,-1)
- else if (key_kind == 2) then
- call i2radix_sort(hash,iorder,kk,-1)
- endif
-
- call map_get_many(mo_integrals_map, hash, tmp_val, kk)
-
- do ll=1,kk
- m = iorder(ll)
- i=pairs(1,m)
- j=pairs(2,m)
- out_array(i,j) = tmp_val(ll)
- enddo
-
- deallocate(pairs,hash,iorder,tmp_val)
end
@@ -319,25 +249,13 @@ subroutine get_mo_two_e_integrals_coulomb_ii(k,l,sze,out_val,map)
double precision, intent(out) :: out_val(sze)
type(map_type), intent(inout) :: map
integer :: i
- integer(key_kind) :: hash(sze)
- real(integral_kind) :: tmp_val(sze)
+ double precision, external :: get_two_e_integral
PROVIDE mo_two_e_integrals_in_map
- integer :: kk
do i=1,sze
- !DIR$ FORCEINLINE
- call two_e_integrals_index(k,i,l,i,hash(i))
+ out_val(i) = get_two_e_integral(k,i,l,i,map)
enddo
- if (integral_kind == 8) then
- call map_get_many(map, hash, out_val, sze)
- else
- call map_get_many(map, hash, tmp_val, sze)
- ! Conversion to double precision
- do i=1,sze
- out_val(i) = dble(tmp_val(i))
- enddo
- endif
end
subroutine get_mo_two_e_integrals_exch_ii(k,l,sze,out_val,map)
@@ -352,25 +270,13 @@ subroutine get_mo_two_e_integrals_exch_ii(k,l,sze,out_val,map)
double precision, intent(out) :: out_val(sze)
type(map_type), intent(inout) :: map
integer :: i
- integer(key_kind) :: hash(sze)
- real(integral_kind) :: tmp_val(sze)
+ double precision, external :: get_two_e_integral
PROVIDE mo_two_e_integrals_in_map
- integer :: kk
do i=1,sze
- !DIR$ FORCEINLINE
- call two_e_integrals_index(k,i,i,l,hash(i))
+ out_val(i) = get_two_e_integral(k,i,i,l,map)
enddo
- if (integral_kind == 8) then
- call map_get_many(map, hash, out_val, sze)
- else
- call map_get_many(map, hash, tmp_val, sze)
- ! Conversion to double precision
- do i=1,sze
- out_val(i) = dble(tmp_val(i))
- enddo
- endif
end
integer*8 function get_mo_map_size()
diff --git a/src/mo_two_e_ints/mo_bi_integrals.irp.f b/src/mo_two_e_ints/mo_bi_integrals.irp.f
index 16322c19..e2447d6b 100644
--- a/src/mo_two_e_ints/mo_bi_integrals.irp.f
+++ b/src/mo_two_e_ints/mo_bi_integrals.irp.f
@@ -245,7 +245,6 @@ subroutine add_integrals_to_map(mask_ijkl)
two_e_tmp_2 = 0.d0
do j1 = 1,ao_num
call get_ao_two_e_integrals(j1,k1,l1,ao_num,two_e_tmp_0(1,j1))
- ! call compute_ao_two_e_integrals(j1,k1,l1,ao_num,two_e_tmp_0(1,j1))
enddo
do j1 = 1,ao_num
kmax = 0
@@ -803,7 +802,6 @@ subroutine add_integrals_to_map_no_exit_34(mask_ijkl)
two_e_tmp_2 = 0.d0
do j1 = 1,ao_num
call get_ao_two_e_integrals(j1,k1,l1,ao_num,two_e_tmp_0(1,j1))
- ! call compute_ao_two_e_integrals(j1,k1,l1,ao_num,two_e_tmp_0(1,j1))
enddo
do j1 = 1,ao_num
kmax = 0
diff --git a/src/mu_of_r/EZFIO.cfg b/src/mu_of_r/EZFIO.cfg
new file mode 100644
index 00000000..5677b3ab
--- /dev/null
+++ b/src/mu_of_r/EZFIO.cfg
@@ -0,0 +1,18 @@
+[mu_of_r_disk]
+type: double precision
+doc: array of the values of mu(r)
+interface: ezfio
+size: (becke_numerical_grid.n_points_final_grid,determinants.n_states)
+
+[mu_of_r_potential]
+type: character*(32)
+doc: type of potential for the mu(r) interaction: can be [ hf| cas_ful | cas_truncated]
+interface: ezfio, provider, ocaml
+default: hf
+
+[io_mu_of_r]
+type: Disk_access
+doc: Read/Write the mu(r) from/to disk [ Write | Read | None ]
+interface: ezfio,provider,ocaml
+default: None
+
diff --git a/src/mu_of_r/NEED b/src/mu_of_r/NEED
new file mode 100644
index 00000000..22bb3ebe
--- /dev/null
+++ b/src/mu_of_r/NEED
@@ -0,0 +1 @@
+cas_based_on_top
diff --git a/src/mu_of_r/README.rst b/src/mu_of_r/README.rst
new file mode 100644
index 00000000..b5234e7e
--- /dev/null
+++ b/src/mu_of_r/README.rst
@@ -0,0 +1,4 @@
+==================
+mu_of_r_definition
+==================
+
diff --git a/src/mu_of_r/basis_def.irp.f b/src/mu_of_r/basis_def.irp.f
new file mode 100644
index 00000000..4da27cb0
--- /dev/null
+++ b/src/mu_of_r/basis_def.irp.f
@@ -0,0 +1,106 @@
+
+
+ BEGIN_PROVIDER [integer, n_occ_val_orb_for_hf,(2)]
+&BEGIN_PROVIDER [integer, n_max_occ_val_orb_for_hf]
+ implicit none
+ BEGIN_DOC
+ ! Number of OCCUPIED VALENCE ORBITALS for each spin to build the f_{HF}(r_1,r_2) function
+ !
+ ! This is typically elec_alpha_num - n_core_orb for alpha electrons and elec_beta_num - n_core_orb for beta electrons
+ !
+ ! This determines the size of the space \mathcal{A} of Eqs. (15-16) of Phys.Chem.Lett.2019, 10, 2931 2937
+ END_DOC
+ integer :: i
+ n_occ_val_orb_for_hf = 0
+ ! You browse the ALPHA ELECTRONS and check if its not a CORE ORBITAL
+ do i = 1, elec_alpha_num
+ if( trim(mo_class(i))=="Inactive" &
+ .or. trim(mo_class(i))=="Active" &
+ .or. trim(mo_class(i))=="Virtual" )then
+ n_occ_val_orb_for_hf(1) +=1
+ endif
+ enddo
+
+ ! You browse the BETA ELECTRONS and check if its not a CORE ORBITAL
+ do i = 1, elec_beta_num
+ if( trim(mo_class(i))=="Inactive" &
+ .or. trim(mo_class(i))=="Active" &
+ .or. trim(mo_class(i))=="Virtual" )then
+ n_occ_val_orb_for_hf(2) +=1
+ endif
+ enddo
+ n_max_occ_val_orb_for_hf = maxval(n_occ_val_orb_for_hf)
+
+END_PROVIDER
+
+BEGIN_PROVIDER [integer, list_valence_orb_for_hf, (n_max_occ_val_orb_for_hf,2)]
+ implicit none
+ BEGIN_DOC
+ ! List of OCCUPIED valence orbitals for each spin to build the f_{HF}(r_1,r_2) function
+ !
+ ! This corresponds to ALL OCCUPIED orbitals in the HF wave function, except those defined as "core"
+ !
+ ! This determines the space \mathcal{A} of Eqs. (15-16) of Phys.Chem.Lett.2019, 10, 2931 2937
+ END_DOC
+ integer :: i,j
+ j = 0
+ ! You browse the ALPHA ELECTRONS and check if its not a CORE ORBITAL
+ do i = 1, elec_alpha_num
+ if( trim(mo_class(i))=="Inactive" &
+ .or. trim(mo_class(i))=="Active" &
+ .or. trim(mo_class(i))=="Virtual" )then
+ j +=1
+ list_valence_orb_for_hf(j,1) = i
+ endif
+ enddo
+
+ j = 0
+ ! You browse the BETA ELECTRONS and check if its not a CORE ORBITAL
+ do i = 1, elec_beta_num
+ if( trim(mo_class(i))=="Inactive" &
+ .or. trim(mo_class(i))=="Active" &
+ .or. trim(mo_class(i))=="Virtual" )then
+ j +=1
+ list_valence_orb_for_hf(j,2) = i
+ endif
+ enddo
+
+END_PROVIDER
+
+BEGIN_PROVIDER [integer, n_basis_orb]
+ implicit none
+ BEGIN_DOC
+ ! Defines the number of orbitals you will use to explore the basis set
+ !
+ ! This determines the size of the space \mathcal{B} of Eqs. (15-16) of Phys.Chem.Lett.2019, 10, 2931 2937
+ !
+ ! It corresponds to all MOs except those defined as "deleted"
+ END_DOC
+ n_basis_orb = n_all_but_del_orb
+END_PROVIDER
+
+BEGIN_PROVIDER [integer, list_basis, (n_basis_orb)]
+ implicit none
+ BEGIN_DOC
+ ! Defines the set of orbitals you will use to explore the basis set
+ !
+ ! This determines the space \mathcal{B} of Eqs. (15-16) of Phys.Chem.Lett.2019, 10, 2931 2937
+ !
+ ! It corresponds to all MOs except those defined as "deleted"
+ END_DOC
+ integer :: i
+ do i = 1, n_all_but_del_orb
+ list_basis(i) = list_all_but_del_orb(i)
+ enddo
+END_PROVIDER
+
+BEGIN_PROVIDER [double precision, basis_mos_in_r_array, (n_basis_orb,n_points_final_grid)]
+ implicit none
+ integer :: ipoint,i,ii
+ do ipoint = 1, n_points_final_grid
+ do i = 1, n_basis_orb
+ ii = list_basis(i)
+ basis_mos_in_r_array(i,ipoint) = mos_in_r_array(ii,ipoint)
+ enddo
+ enddo
+END_PROVIDER
diff --git a/src/mu_of_r/example.irp.f b/src/mu_of_r/example.irp.f
new file mode 100644
index 00000000..b32f4f4f
--- /dev/null
+++ b/src/mu_of_r/example.irp.f
@@ -0,0 +1,202 @@
+
+subroutine test_f_HF_valence_ab
+ implicit none
+ BEGIN_DOC
+! routine to test the function f_HF(r1,r2)
+!
+! the integral over r1,r2 should be equal to the alpha/beta interaction of HF determinant
+ END_DOC
+ integer :: ipoint,i,j,i_i,j_j,jpoint
+ double precision :: accu_val,accu_ful, weight1,weight2, r1(3),integral_psi_val,integral_psi,r2(3),two_bod
+ accu_2 = 0.d0
+ ! You compute the coulomb repulsion between alpha-beta electrons for HF
+ do i = 1, n_occ_val_orb_for_hf(1)
+ i_i = list_valence_orb_for_hf(i,1)
+ do j = 1, n_occ_val_orb_for_hf(2)
+ j_j = list_valence_orb_for_hf(j,2)
+ accu_2 += mo_two_e_integrals_jj(j_j,i_i)
+ enddo
+ enddo
+ print*,''
+ print*,''
+ print*,''
+ print*,'**************************'
+ print*,'**************************'
+ print*,'Routine to test the f_HF(r1,r2) function'
+ print*,'**************************'
+ print*,''
+ print*,''
+ print*,''
+ print*,'**************************'
+ print*,' = ',accu_2
+ print*,'**************************'
+
+ print*,'semi analytical form '
+ accu_val = 0.d0
+ ! You integrate on r2 the analytical integral over r1 of f_HF(r1,r2)
+ do ipoint = 1, n_points_final_grid
+ weight1 =final_weight_at_r_vector(ipoint)
+ r2(1) = final_grid_points(1,ipoint)
+ r2(2) = final_grid_points(2,ipoint)
+ r2(3) = final_grid_points(3,ipoint)
+ call integral_f_HF_valence_ab(r2,integral_psi_val)
+ accu_val += integral_psi_val * weight1
+ enddo
+ print*,'**************************'
+ ! Should give you the alpha-beta repulsion of HF, excluding core contributions,
+ print*,'int dr1 dr2 f_HF(r1,r2) = ',accu_val
+ double precision :: accu_2
+
+
+ print*,'pure numerical form (might take quite some time as it grows as N_g^2 * N_e^2 * N_b^2 ...)'
+ ! You integrate brut force on r1 and r2
+ accu_val = 0.d0
+ do jpoint = 1, n_points_final_grid
+ weight1 =final_weight_at_r_vector(jpoint)
+ r1(1) = final_grid_points(1,jpoint)
+ r1(2) = final_grid_points(2,jpoint)
+ r1(3) = final_grid_points(3,jpoint)
+ do ipoint = 1, n_points_final_grid
+ weight2 =final_weight_at_r_vector(ipoint)
+ r2(1) = final_grid_points(1,ipoint)
+ r2(2) = final_grid_points(2,ipoint)
+ r2(3) = final_grid_points(3,ipoint)
+ call f_HF_valence_ab(r1,r2,integral_psi_val,two_bod)
+ accu_val += integral_psi_val * weight1 * weight2
+ enddo
+ enddo
+ print*,'int dr1 dr2 f_HF(r1,r2) = ',accu_val
+
+
+ print*,'**************************'
+ print*,'**************************'
+ print*,'**************************'
+ accu_val = 0.d0
+ r1 = 0.d0
+ r1(1) = 0.5d0
+ print*,'r1 = ',r1
+ ! You compute the integral over r2 of f_HF(r1,r2)
+ call integral_f_HF_valence_ab(r1,integral_psi)
+ do ipoint = 1, n_points_final_grid
+ weight1 =final_weight_at_r_vector(ipoint)
+ r2(1) = final_grid_points(1,ipoint)
+ r2(2) = final_grid_points(2,ipoint)
+ r2(3) = final_grid_points(3,ipoint)
+ call f_HF_valence_ab(r1,r2,integral_psi_val,two_bod)
+ accu_val += integral_psi_val * weight1
+ enddo
+ print*,'int dr2 f_HF(r1,r2) = ',integral_psi
+ print*,'analytical form = ',accu_val
+ print*,'**************************'
+end
+
+
+
+subroutine test_f_ii_valence_ab
+ implicit none
+ BEGIN_DOC
+! routine to test the function f_ii(r1,r2)
+!
+! it should be the same that f_HF(r1,r2) only for inactive orbitals
+ END_DOC
+ integer :: ipoint
+ double precision :: accu_f, accu_n2, weight, r1(3),r2(3)
+ double precision :: accu_f_on_top
+ double precision :: f_HF_val_ab,two_bod_dens_hf,f_ii_val_ab,two_bod_dens_ii
+ accu_f = 0.d0
+ accu_n2 = 0.d0
+ do ipoint = 1, n_points_final_grid
+ weight = final_weight_at_r_vector(ipoint)
+ r1(1) = final_grid_points(1,ipoint)
+ r1(2) = final_grid_points(2,ipoint)
+ r1(3) = final_grid_points(3,ipoint)
+ r2 = r1
+ call f_HF_valence_ab(r1,r2,f_HF_val_ab,two_bod_dens_hf)
+ call give_f_ii_val_ab(r1,r2,f_ii_val_ab,two_bod_dens_ii)
+ accu_f += dabs(f_HF_val_ab - f_ii_val_ab) * weight
+ accu_n2+= dabs(two_bod_dens_hf - two_bod_dens_ii) * weight
+ accu_f_on_top += dabs(two_bod_dens_hf) * weight
+ enddo
+ print*,'**************************'
+ print*,''
+ print*,'accu_f = ',accu_f
+ print*,'accu_n2 = ',accu_n2
+ print*,''
+ print*,'accu_f_on_top = ',accu_f_on_top
+end
+
+
+subroutine test_f_ia_valence_ab
+ implicit none
+ BEGIN_DOC
+! routine to test the function f_ii(r1,r2), f_ia(r1,r2) and f_aa(r1,r2)
+ END_DOC
+ integer :: ipoint,istate
+ double precision :: accu_f, accu_n2, weight, r1(3),r2(3)
+ double precision :: accu_f_on_top
+ double precision :: f_ref,f_comp,on_top_ref,on_top_comp
+ double precision :: f_ii_val_ab,two_bod_dens_ii,f_ia_val_ab,two_bod_dens_ia,f_aa_val_ab,two_bod_dens_aa
+ double precision :: accu
+ accu_f = 0.d0
+ accu_n2 = 0.d0
+ accu = 0.d0
+ istate = 1
+ do ipoint = 1, n_points_final_grid
+ weight = final_weight_at_r_vector(ipoint)
+ r1(1) = final_grid_points(1,ipoint)
+ r1(2) = final_grid_points(2,ipoint)
+ r1(3) = final_grid_points(3,ipoint)
+ r2 = r1
+ call give_f_ii_val_ab(r1,r2,f_ii_val_ab,two_bod_dens_ii)
+ call give_f_ia_val_ab(r1,r2,f_ia_val_ab,two_bod_dens_ia,istate)
+ call give_f_aa_val_ab(r1,r2,f_aa_val_ab,two_bod_dens_aa,istate)
+ f_ref = f_psi_cas_ab_old(ipoint,istate)
+ f_comp = f_ii_val_ab + f_ia_val_ab + f_aa_val_ab
+ on_top_ref = total_cas_on_top_density(ipoint,istate)
+ on_top_comp= two_bod_dens_ii + two_bod_dens_ia + two_bod_dens_aa
+ accu_f += dabs(f_ref - f_comp) * weight
+ accu_n2+= dabs(on_top_ref - on_top_comp) * weight
+ accu += f_ref * weight
+ enddo
+ print*,'**************************'
+ print*,''
+ print*,'accu_f = ',accu_f
+ print*,'accu_n2 = ',accu_n2
+ print*,''
+ print*,'accu = ',accu
+
+end
+
+subroutine test_f_ii_ia_aa_valence_ab
+ implicit none
+ BEGIN_DOC
+! routine to test the function f_Psi(r1,r2) based on core/inactive/active orbitals
+ END_DOC
+ integer :: ipoint,istate
+ double precision :: accu_f, accu_n2, weight, r1(3),r2(3)
+ double precision :: accu_f_on_top
+ double precision :: f_ref,f_comp,on_top_ref,on_top_comp
+ double precision :: f_ii_val_ab,two_bod_dens_ii,f_ia_val_ab,two_bod_dens_ia,f_aa_val_ab,two_bod_dens_aa
+ double precision :: accu
+ accu_f = 0.d0
+ accu_n2 = 0.d0
+ accu = 0.d0
+ istate = 1
+ do ipoint = 1, n_points_final_grid
+ weight = final_weight_at_r_vector(ipoint)
+ f_ref = f_psi_cas_ab(ipoint,istate)
+ f_comp = f_psi_cas_ab_old(ipoint,istate)
+ on_top_ref = total_cas_on_top_density(ipoint,istate)
+ on_top_comp= on_top_cas_mu_r(ipoint,istate)
+ accu_f += dabs(f_ref - f_comp) * weight
+ accu_n2+= dabs(on_top_ref - on_top_comp) * weight
+ accu += f_ref * weight
+ enddo
+ print*,'**************************'
+ print*,''
+ print*,'accu_f = ',accu_f
+ print*,'accu_n2 = ',accu_n2
+ print*,''
+ print*,'accu = ',accu
+
+end
diff --git a/src/mu_of_r/f_hf_utils.irp.f b/src/mu_of_r/f_hf_utils.irp.f
new file mode 100644
index 00000000..b89dda18
--- /dev/null
+++ b/src/mu_of_r/f_hf_utils.irp.f
@@ -0,0 +1,138 @@
+BEGIN_PROVIDER [double precision, two_e_int_hf_f, (n_basis_orb,n_basis_orb,n_max_occ_val_orb_for_hf,n_max_occ_val_orb_for_hf)]
+ implicit none
+ BEGIN_DOC
+! list of two-electron integrals (built with the MOs belonging to the \mathcal{B} space)
+!
+! needed to compute the function f_{HF}(r_1,r_2)
+!
+! two_e_int_hf_f(j,i,n,m) = < j i | n m > where all orbitals belong to "list_basis"
+ END_DOC
+ integer :: orb_i,orb_j,i,j,orb_m,orb_n,m,n
+ double precision :: get_two_e_integral
+ do orb_m = 1, n_max_occ_val_orb_for_hf! electron 1
+ m = list_valence_orb_for_hf(orb_m,1)
+ do orb_n = 1, n_max_occ_val_orb_for_hf! electron 2
+ n = list_valence_orb_for_hf(orb_n,1)
+ do orb_i = 1, n_basis_orb ! electron 1
+ i = list_basis(orb_i)
+ do orb_j = 1, n_basis_orb ! electron 2
+ j = list_basis(orb_j)
+ ! 2 1 2 1
+ two_e_int_hf_f(orb_j,orb_i,orb_n,orb_m) = get_two_e_integral(m,n,i,j,mo_integrals_map)
+ enddo
+ enddo
+ enddo
+ enddo
+END_PROVIDER
+
+subroutine f_HF_valence_ab(r1,r2,f_HF_val_ab,two_bod_dens)
+ implicit none
+ BEGIN_DOC
+! f_HF_val_ab(r1,r2) = function f_{\Psi^B}(X_1,X_2) of Eq. (22) of J. Chem. Phys. 149, 194301 (2018)
+!
+! for alpha beta spins and an HF wave function and excluding the "core" orbitals (see Eq. 16a of Phys.Chem.Lett.2019, 10, 2931 2937)
+!
+! two_bod_dens = on-top pair density of the HF wave function
+!
+! < HF | wee_{\alpha\beta} | HF > = \int (r1,r2) f_HF_ab(r1,r2) excluding all contributions from "core" "electrons"
+ END_DOC
+ double precision, intent(in) :: r1(3), r2(3)
+ double precision, intent(out):: f_HF_val_ab,two_bod_dens
+ integer :: i,j,m,n,i_m,i_n
+ integer :: i_i,i_j
+ double precision :: mo_two_e_integral
+ double precision, allocatable :: mos_array_r1(:)
+ double precision, allocatable :: mos_array_r2(:)
+ double precision, allocatable :: mos_array_valence_r1(:),mos_array_valence_r2(:)
+ double precision, allocatable :: mos_array_valence_hf_r1(:),mos_array_valence_hf_r2(:)
+ double precision :: get_two_e_integral
+ allocate(mos_array_valence_r1(n_basis_orb) , mos_array_valence_r2(n_basis_orb), mos_array_r1(mo_num), mos_array_r2(mo_num))
+ allocate(mos_array_valence_hf_r1(n_occ_val_orb_for_hf(1)) , mos_array_valence_hf_r2(n_occ_val_orb_for_hf(2)) )
+ ! You get all orbitals in r_1 and r_2
+ call give_all_mos_at_r(r1,mos_array_r1)
+ call give_all_mos_at_r(r2,mos_array_r2)
+ ! You extract the occupied ALPHA/BETA orbitals belonging to the space \mathcal{A}
+ do i_m = 1, n_occ_val_orb_for_hf(1)
+ mos_array_valence_hf_r1(i_m) = mos_array_r1(list_valence_orb_for_hf(i_m,1))
+ enddo
+ do i_m = 1, n_occ_val_orb_for_hf(2)
+ mos_array_valence_hf_r2(i_m) = mos_array_r2(list_valence_orb_for_hf(i_m,2))
+ enddo
+
+ ! You extract the orbitals belonging to the space \mathcal{B}
+ do i_m = 1, n_basis_orb
+ mos_array_valence_r1(i_m) = mos_array_r1(list_basis(i_m))
+ mos_array_valence_r2(i_m) = mos_array_r2(list_basis(i_m))
+ enddo
+
+
+ f_HF_val_ab = 0.d0
+ two_bod_dens = 0.d0
+ ! You browse all OCCUPIED ALPHA electrons in the \mathcal{A} space
+ do m = 1, n_occ_val_orb_for_hf(1)! electron 1
+ ! You browse all OCCUPIED BETA electrons in the \mathcal{A} space
+ do n = 1, n_occ_val_orb_for_hf(2)! electron 2
+ ! two_bod_dens(r_1,r_2) = n_alpha(r_1) * n_beta(r_2)
+ two_bod_dens += mos_array_valence_hf_r1(m) * mos_array_valence_hf_r1(m) * mos_array_valence_hf_r2(n) * mos_array_valence_hf_r2(n)
+ ! You browse all COUPLE OF ORBITALS in the \mathacal{B} space
+ do i = 1, n_basis_orb
+ do j = 1, n_basis_orb
+ ! 2 1 2 1
+ f_HF_val_ab += two_e_int_hf_f(j,i,n,m) &
+ * mos_array_valence_r1(i) * mos_array_valence_hf_r1(m) &
+ * mos_array_valence_r2(j) * mos_array_valence_hf_r2(n)
+ enddo
+ enddo
+ enddo
+ enddo
+end
+
+
+subroutine integral_f_HF_valence_ab(r1,int_f_HF_val_ab)
+ implicit none
+ BEGIN_DOC
+! in_f_HF_val_ab(r_1) = \int dr_2 f_{\Psi^B}(r_1,r_2)
+!
+! where f_{\Psi^B}(r_1,r_2) is defined by Eq. (22) of J. Chem. Phys. 149, 194301 (2018)
+!
+! for alpha beta spins and an HF wave function and excluding the "core" orbitals (see Eq. 16a of Phys.Chem.Lett.2019, 10, 2931 2937)
+!
+! Such function can be used to test if the f_HF_val_ab(r_1,r_2) is correctly built.
+!
+! < HF | wee_{\alpha\beta} | HF > = \int (r1) int_f_HF_val_ab(r_1)
+ END_DOC
+ double precision, intent(in) :: r1(3)
+ double precision, intent(out):: int_f_HF_val_ab
+ integer :: i,j,m,n,i_m,i_n
+ integer :: i_i,i_j
+ double precision :: mo_two_e_integral
+ double precision :: mos_array_r1(mo_num)
+ double precision, allocatable :: mos_array_valence_r1(:)
+ double precision, allocatable :: mos_array_valence_hf_r1(:)
+ double precision :: get_two_e_integral
+ call give_all_mos_at_r(r1,mos_array_r1)
+ allocate(mos_array_valence_r1( n_basis_orb ))
+ allocate(mos_array_valence_hf_r1( n_occ_val_orb_for_hf(1) ) )
+ do i_m = 1, n_occ_val_orb_for_hf(1)
+ mos_array_valence_hf_r1(i_m) = mos_array_r1(list_valence_orb_for_hf(i_m,1))
+ enddo
+ do i_m = 1, n_basis_orb
+ mos_array_valence_r1(i_m) = mos_array_r1(list_basis(i_m))
+ enddo
+
+ int_f_HF_val_ab = 0.d0
+ ! You browse all OCCUPIED ALPHA electrons in the \mathcal{A} space
+ do m = 1, n_occ_val_orb_for_hf(1)! electron 1
+ ! You browse all OCCUPIED BETA electrons in the \mathcal{A} space
+ do n = 1, n_occ_val_orb_for_hf(2)! electron 2
+ ! You browse all ORBITALS in the \mathacal{B} space
+ do i = 1, n_basis_orb
+ ! due to integration in real-space and the use of orthonormal MOs, a Kronecker delta_jn shoes up
+ j = n
+ ! 2 1 2 1
+ int_f_HF_val_ab += two_e_int_hf_f(j,i,n,m) &
+ * mos_array_valence_r1(i) * mos_array_valence_hf_r1(m)
+ enddo
+ enddo
+ enddo
+end
diff --git a/src/mu_of_r/f_psi_i_a_v_utils.irp.f b/src/mu_of_r/f_psi_i_a_v_utils.irp.f
new file mode 100644
index 00000000..aed054ae
--- /dev/null
+++ b/src/mu_of_r/f_psi_i_a_v_utils.irp.f
@@ -0,0 +1,344 @@
+subroutine give_f_ii_val_ab(r1,r2,f_ii_val_ab,two_bod_dens)
+ implicit none
+ BEGIN_DOC
+! contribution from purely inactive orbitals to f_{\Psi^B}(r_1,r_2) for a CAS wave function
+ END_DOC
+ double precision, intent(in) :: r1(3),r2(3)
+ double precision, intent(out):: f_ii_val_ab,two_bod_dens
+ integer :: i,j,m,n,i_m,i_n
+ integer :: i_i,i_j
+ double precision, allocatable :: mos_array_inact_r1(:),mos_array_inact_r2(:)
+ double precision, allocatable :: mos_array_basis_r1(:),mos_array_basis_r2(:)
+ double precision, allocatable :: mos_array_r1(:) , mos_array_r2(:)
+ double precision :: get_two_e_integral
+ ! You get all orbitals in r_1 and r_2
+ allocate(mos_array_r1(mo_num) , mos_array_r2(mo_num) )
+ call give_all_mos_at_r(r1,mos_array_r1)
+ call give_all_mos_at_r(r2,mos_array_r2)
+ ! You extract the inactive orbitals
+ allocate(mos_array_inact_r1(n_inact_orb) , mos_array_inact_r2(n_inact_orb) )
+ do i_m = 1, n_inact_orb
+ mos_array_inact_r1(i_m) = mos_array_r1(list_inact(i_m))
+ enddo
+ do i_m = 1, n_inact_orb
+ mos_array_inact_r2(i_m) = mos_array_r2(list_inact(i_m))
+ enddo
+
+ ! You extract the orbitals belonging to the space \mathcal{B}
+ allocate(mos_array_basis_r1(n_basis_orb) , mos_array_basis_r2(n_basis_orb) )
+ do i_m = 1, n_basis_orb
+ mos_array_basis_r1(i_m) = mos_array_r1(list_basis(i_m))
+ mos_array_basis_r2(i_m) = mos_array_r2(list_basis(i_m))
+ enddo
+
+ f_ii_val_ab = 0.d0
+ two_bod_dens = 0.d0
+ ! You browse all OCCUPIED ALPHA electrons in the \mathcal{A} space
+ do m = 1, n_inact_orb ! electron 1
+ ! You browse all OCCUPIED BETA electrons in the \mathcal{A} space
+ do n = 1, n_inact_orb ! electron 2
+ ! two_bod_dens(r_1,r_2) = n_alpha(r_1) * n_beta(r_2)
+ two_bod_dens += mos_array_inact_r1(m) * mos_array_inact_r1(m) * mos_array_inact_r2(n) * mos_array_inact_r2(n)
+ ! You browse all COUPLE OF ORBITALS in the \mathacal{B} space
+ do i = 1, n_basis_orb
+ do j = 1, n_basis_orb
+ ! 2 1 2 1
+ f_ii_val_ab += two_e_int_ii_f(j,i,n,m) * mos_array_inact_r1(m) * mos_array_basis_r1(i) &
+ * mos_array_inact_r2(n) * mos_array_basis_r2(j)
+ enddo
+ enddo
+ enddo
+ enddo
+end
+
+
+subroutine give_f_ia_val_ab(r1,r2,f_ia_val_ab,two_bod_dens,istate)
+ BEGIN_DOC
+! contribution from inactive and active orbitals to f_{\Psi^B}(r_1,r_2) for the "istate" state of a CAS wave function
+ END_DOC
+ implicit none
+ integer, intent(in) :: istate
+ double precision, intent(in) :: r1(3),r2(3)
+ double precision, intent(out):: f_ia_val_ab,two_bod_dens
+ integer :: i,orb_i,a,orb_a,n,m,b
+ double precision :: rho
+ double precision, allocatable :: mos_array_r1(:) , mos_array_r2(:)
+ double precision, allocatable :: mos_array_inact_r1(:),mos_array_inact_r2(:)
+ double precision, allocatable :: mos_array_basis_r1(:),mos_array_basis_r2(:)
+ double precision, allocatable :: mos_array_act_r1(:),mos_array_act_r2(:)
+ double precision, allocatable :: integrals_array(:,:),rho_tilde(:,:),v_tilde(:,:)
+
+ f_ia_val_ab = 0.d0
+ two_bod_dens = 0.d0
+ ! You get all orbitals in r_1 and r_2
+ allocate(mos_array_r1(mo_num) , mos_array_r2(mo_num) )
+ call give_all_mos_at_r(r1,mos_array_r1)
+ call give_all_mos_at_r(r2,mos_array_r2)
+
+ ! You extract the inactive orbitals
+ allocate( mos_array_inact_r1(n_inact_orb) , mos_array_inact_r2(n_inact_orb) )
+ do i = 1, n_inact_orb
+ mos_array_inact_r1(i) = mos_array_r1(list_inact(i))
+ enddo
+ do i= 1, n_inact_orb
+ mos_array_inact_r2(i) = mos_array_r2(list_inact(i))
+ enddo
+
+ ! You extract the active orbitals
+ allocate( mos_array_act_r1(n_basis_orb) , mos_array_act_r2(n_basis_orb) )
+ do i= 1, n_act_orb
+ mos_array_act_r1(i) = mos_array_r1(list_act(i))
+ enddo
+ do i= 1, n_act_orb
+ mos_array_act_r2(i) = mos_array_r2(list_act(i))
+ enddo
+
+ ! You extract the orbitals belonging to the space \mathcal{B}
+ allocate( mos_array_basis_r1(n_basis_orb) , mos_array_basis_r2(n_basis_orb) )
+ do i= 1, n_basis_orb
+ mos_array_basis_r1(i) = mos_array_r1(list_basis(i))
+ enddo
+ do i= 1, n_basis_orb
+ mos_array_basis_r2(i) = mos_array_r2(list_basis(i))
+ enddo
+
+ ! Contracted density : intermediate quantity
+ ! rho_tilde(i,a) = \sum_b rho(b,a) * phi_i(1) * phi_j(2)
+ allocate(rho_tilde(n_inact_orb,n_act_orb))
+ two_bod_dens = 0.d0
+ do a = 1, n_act_orb
+ do i = 1, n_inact_orb
+ rho_tilde(i,a) = 0.d0
+ do b = 1, n_act_orb
+ rho = one_e_act_dm_beta_mo_for_dft(b,a,istate) + one_e_act_dm_alpha_mo_for_dft(b,a,istate)
+ two_bod_dens += mos_array_inact_r1(i) * mos_array_inact_r1(i) * mos_array_act_r2(a) * mos_array_act_r2(b) * rho
+ rho_tilde(i,a) += rho * mos_array_inact_r1(i) * mos_array_act_r2(b)
+ enddo
+ enddo
+ enddo
+
+ ! Contracted two-e integrals : intermediate quantity
+ ! v_tilde(i,a) = \sum_{m,n} phi_m(1) * phi_n(2) < i a | m n >
+ allocate( v_tilde(n_act_orb,n_act_orb) )
+ allocate( integrals_array(mo_num,mo_num) )
+ v_tilde = 0.d0
+ do a = 1, n_act_orb
+ orb_a = list_act(a)
+ do i = 1, n_inact_orb
+ v_tilde(i,a) = 0.d0
+ orb_i = list_inact(i)
+! call get_mo_two_e_integrals_ij(orb_i,orb_a,mo_num,integrals_array,mo_integrals_map)
+ do m = 1, n_basis_orb
+ do n = 1, n_basis_orb
+! v_tilde(i,a) += integrals_array(n,m) * mos_array_basis_r2(n) * mos_array_basis_r1(m)
+ v_tilde(i,a) += two_e_int_ia_f(n,m,i,a) * mos_array_basis_r2(n) * mos_array_basis_r1(m)
+ enddo
+ enddo
+ enddo
+ enddo
+
+ do a = 1, n_act_orb
+ do i = 1, n_inact_orb
+ f_ia_val_ab += v_tilde(i,a) * rho_tilde(i,a)
+ enddo
+ enddo
+end
+
+
+subroutine give_f_aa_val_ab(r1,r2,f_aa_val_ab,two_bod_dens,istate)
+ BEGIN_DOC
+! contribution from purely active orbitals to f_{\Psi^B}(r_1,r_2) for the "istate" state of a CAS wave function
+ END_DOC
+ implicit none
+ integer, intent(in) :: istate
+ double precision, intent(in) :: r1(3),r2(3)
+ double precision, intent(out):: f_aa_val_ab,two_bod_dens
+ integer :: i,orb_i,a,orb_a,n,m,b,c,d
+ double precision :: rho
+ double precision, allocatable :: mos_array_r1(:) , mos_array_r2(:)
+ double precision, allocatable :: mos_array_basis_r1(:),mos_array_basis_r2(:)
+ double precision, allocatable :: mos_array_act_r1(:),mos_array_act_r2(:)
+ double precision, allocatable :: integrals_array(:,:),rho_tilde(:,:),v_tilde(:,:)
+
+ f_aa_val_ab = 0.d0
+ two_bod_dens = 0.d0
+ ! You get all orbitals in r_1 and r_2
+ allocate(mos_array_r1(mo_num) , mos_array_r2(mo_num) )
+ call give_all_mos_at_r(r1,mos_array_r1)
+ call give_all_mos_at_r(r2,mos_array_r2)
+
+ ! You extract the active orbitals
+ allocate( mos_array_act_r1(n_basis_orb) , mos_array_act_r2(n_basis_orb) )
+ do i= 1, n_act_orb
+ mos_array_act_r1(i) = mos_array_r1(list_act(i))
+ enddo
+ do i= 1, n_act_orb
+ mos_array_act_r2(i) = mos_array_r2(list_act(i))
+ enddo
+
+ ! You extract the orbitals belonging to the space \mathcal{B}
+ allocate( mos_array_basis_r1(n_basis_orb) , mos_array_basis_r2(n_basis_orb) )
+ do i= 1, n_basis_orb
+ mos_array_basis_r1(i) = mos_array_r1(list_basis(i))
+ enddo
+ do i= 1, n_basis_orb
+ mos_array_basis_r2(i) = mos_array_r2(list_basis(i))
+ enddo
+
+ ! Contracted density : intermediate quantity
+ ! rho_tilde(i,a) = \sum_b rho(b,a) * phi_i(1) * phi_j(2)
+ allocate(rho_tilde(n_act_orb,n_act_orb))
+ two_bod_dens = 0.d0
+ rho_tilde = 0.d0
+ do a = 1, n_act_orb ! 1
+ do b = 1, n_act_orb ! 2
+ do c = 1, n_act_orb ! 1
+ do d = 1, n_act_orb ! 2
+ rho = mos_array_act_r1(c) * mos_array_act_r2(d) * act_2_rdm_ab_mo(d,c,b,a,istate)
+ rho_tilde(b,a) += rho
+ two_bod_dens += rho * mos_array_act_r1(a) * mos_array_act_r2(b)
+ enddo
+ enddo
+ enddo
+ enddo
+
+ ! Contracted two-e integrals : intermediate quantity
+ ! v_tilde(i,a) = \sum_{m,n} phi_m(1) * phi_n(2) < i a | m n >
+ allocate( v_tilde(n_act_orb,n_act_orb) )
+ v_tilde = 0.d0
+ do a = 1, n_act_orb
+ do b = 1, n_act_orb
+ v_tilde(b,a) = 0.d0
+ do m = 1, n_basis_orb
+ do n = 1, n_basis_orb
+ v_tilde(b,a) += two_e_int_aa_f(n,m,b,a) * mos_array_basis_r2(n) * mos_array_basis_r1(m)
+ enddo
+ enddo
+ enddo
+ enddo
+
+ do a = 1, n_act_orb
+ do b = 1, n_act_orb
+ f_aa_val_ab += v_tilde(b,a) * rho_tilde(b,a)
+ enddo
+ enddo
+end
+
+BEGIN_PROVIDER [double precision, two_e_int_aa_f, (n_basis_orb,n_basis_orb,n_act_orb,n_act_orb)]
+ implicit none
+ BEGIN_DOC
+! list of two-electron integrals (built with the MOs belonging to the \mathcal{B} space)
+!
+! needed to compute the function f_{ii}(r_1,r_2)
+!
+! two_e_int_aa_f(j,i,n,m) = < j i | n m > where all orbitals belong to "list_basis"
+ END_DOC
+ integer :: orb_i,orb_j,i,j,orb_m,orb_n,m,n
+ double precision :: integrals_array(mo_num,mo_num),get_two_e_integral
+ do orb_m = 1, n_act_orb ! electron 1
+ m = list_act(orb_m)
+ do orb_n = 1, n_act_orb ! electron 2
+ n = list_act(orb_n)
+ call get_mo_two_e_integrals_ij(m,n,mo_num,integrals_array,mo_integrals_map)
+ do orb_i = 1, n_basis_orb ! electron 1
+ i = list_basis(orb_i)
+ do orb_j = 1, n_basis_orb ! electron 2
+ j = list_basis(orb_j)
+ ! 2 1 2 1
+ two_e_int_aa_f(orb_j,orb_i,orb_n,orb_m) = get_two_e_integral(m,n,i,j,mo_integrals_map)
+! two_e_int_aa_f(orb_j,orb_i,orb_n,orb_m) = integrals_array(j,i)
+ enddo
+ enddo
+ enddo
+ enddo
+END_PROVIDER
+
+BEGIN_PROVIDER [double precision, two_e_int_ia_f, (n_basis_orb,n_basis_orb,n_inact_orb,n_act_orb)]
+ implicit none
+ BEGIN_DOC
+! list of two-electron integrals (built with the MOs belonging to the \mathcal{B} space)
+!
+! needed to compute the function f_{ia}(r_1,r_2)
+!
+! two_e_int_aa_f(j,i,n,m) = < j i | n m > where all orbitals belong to "list_basis"
+ END_DOC
+ integer :: orb_i,orb_j,i,j,orb_m,orb_n,m,n
+ double precision :: integrals_array(mo_num,mo_num),get_two_e_integral
+ do orb_m = 1, n_act_orb ! electron 1
+ m = list_act(orb_m)
+ do orb_n = 1, n_inact_orb ! electron 2
+ n = list_inact(orb_n)
+ call get_mo_two_e_integrals_ij(m,n,mo_num,integrals_array,mo_integrals_map)
+ do orb_i = 1, n_basis_orb ! electron 1
+ i = list_basis(orb_i)
+ do orb_j = 1, n_basis_orb ! electron 2
+ j = list_basis(orb_j)
+ ! 2 1 2 1
+! two_e_int_ia_f(orb_j,orb_i,orb_n,orb_m) = get_two_e_integral(m,n,i,j,mo_integrals_map)
+ two_e_int_ia_f(orb_j,orb_i,orb_n,orb_m) = integrals_array(j,i)
+ enddo
+ enddo
+ enddo
+ enddo
+END_PROVIDER
+
+BEGIN_PROVIDER [double precision, two_e_int_ii_f, (n_basis_orb,n_basis_orb,n_inact_orb,n_inact_orb)]
+ implicit none
+ BEGIN_DOC
+! list of two-electron integrals (built with the MOs belonging to the \mathcal{B} space)
+!
+! needed to compute the function f_{ii}(r_1,r_2)
+!
+! two_e_int_ii_f(j,i,n,m) = < j i | n m > where all orbitals belong to "list_basis"
+ END_DOC
+ integer :: orb_i,orb_j,i,j,orb_m,orb_n,m,n
+ double precision :: get_two_e_integral,integrals_array(mo_num,mo_num)
+ do orb_m = 1, n_inact_orb ! electron 1
+ m = list_inact(orb_m)
+ do orb_n = 1, n_inact_orb ! electron 2
+ n = list_inact(orb_n)
+ call get_mo_two_e_integrals_ij(m,n,mo_num,integrals_array,mo_integrals_map)
+ do orb_i = 1, n_basis_orb ! electron 1
+ i = list_basis(orb_i)
+ do orb_j = 1, n_basis_orb ! electron 2
+ j = list_basis(orb_j)
+ ! 2 1 2 1
+! two_e_int_ii_f(orb_j,orb_i,orb_n,orb_m) = get_two_e_integral(m,n,i,j,mo_integrals_map)
+ two_e_int_ii_f(orb_j,orb_i,orb_n,orb_m) = integrals_array(j,i)
+ enddo
+ enddo
+ enddo
+ enddo
+END_PROVIDER
+
+
+subroutine give_mu_of_r_cas(r,istate,mu_of_r,f_psi,n2_psi)
+ implicit none
+ BEGIN_DOC
+! returns mu(r), f_psi, n2_psi for a general cas wave function
+ END_DOC
+ integer, intent(in) :: istate
+ double precision, intent(in) :: r(3)
+ double precision, intent(out) :: mu_of_r,f_psi,n2_psi
+ double precision :: f_ii_val_ab,two_bod_dens_ii
+ double precision :: f_ia_val_ab,two_bod_dens_ia
+ double precision :: f_aa_val_ab,two_bod_dens_aa
+ double precision :: sqpi,w_psi
+ sqpi = dsqrt(dacos(-1.d0))
+ ! inactive-inactive part of f_psi(r1,r2)
+ call give_f_ii_val_ab(r,r,f_ii_val_ab,two_bod_dens_ii)
+ ! inactive-active part of f_psi(r1,r2)
+ call give_f_ia_val_ab(r,r,f_ia_val_ab,two_bod_dens_ia,istate)
+ ! active-active part of f_psi(r1,r2)
+ call give_f_aa_val_ab(r,r,f_aa_val_ab,two_bod_dens_aa,istate)
+
+ f_psi = f_ii_val_ab + f_ia_val_ab + f_aa_val_ab
+ n2_psi = two_bod_dens_ii + two_bod_dens_ia + two_bod_dens_aa
+ if(n2_psi.le.1.d-12.or.f_psi.le.0.d0.or.f_psi * n2_psi.lt.0.d0)then
+ w_psi = 1.d+10
+ else
+ w_psi = f_psi / n2_psi
+ endif
+ mu_of_r = w_psi * sqpi * 0.5d0
+
+end
diff --git a/src/mu_of_r/f_psi_old.irp.f b/src/mu_of_r/f_psi_old.irp.f
new file mode 100644
index 00000000..643b0608
--- /dev/null
+++ b/src/mu_of_r/f_psi_old.irp.f
@@ -0,0 +1,39 @@
+
+
+BEGIN_PROVIDER [double precision, f_psi_cas_ab_old, (n_points_final_grid,N_states)]
+ implicit none
+ BEGIN_DOC
+!
+! Function f_{\Psi^B}(r,r) of Eq. (22) of J. Chem. Phys. 149, 194301 (2018) on each point of the grid and for all states
+!
+! Assumes that the wave function in psi_det is developped within an active space defined
+!
+ END_DOC
+ integer :: ipoint,k,l,istate
+ double precision :: wall0,wall1
+ print*,'Providing f_psi_cas_ab_old ..... '
+ provide full_occ_2_rdm_ab_mo
+ call wall_time(wall0)
+ provide core_inact_act_V_kl_contracted full_occ_2_rdm_cntrctd
+ !$OMP PARALLEL &
+ !$OMP DEFAULT (NONE) &
+ !$OMP PRIVATE (ipoint,k,l,istate) &
+ !$OMP SHARED (n_core_inact_act_orb, n_points_final_grid, full_occ_2_rdm_cntrctd, core_inact_act_V_kl_contracted, f_psi_cas_ab_old,N_states)
+ !$OMP DO
+ do istate = 1, N_states
+ do ipoint = 1, n_points_final_grid
+ f_psi_cas_ab_old(ipoint,istate) = 0.d0
+ do l = 1, n_core_inact_act_orb ! 2
+ do k = 1, n_core_inact_act_orb ! 1
+ f_psi_cas_ab_old(ipoint,istate) += core_inact_act_V_kl_contracted(k,l,ipoint) * full_occ_2_rdm_cntrctd(k,l,ipoint,istate)
+ enddo
+ enddo
+ enddo
+ enddo
+ !$OMP END DO
+ !$OMP END PARALLEL
+ call wall_time(wall1)
+ print*,'Time to provide f_psi_cas_ab_old = ',wall1 - wall0
+END_PROVIDER
+
+
diff --git a/src/mu_of_r/f_psi_utils.irp.f b/src/mu_of_r/f_psi_utils.irp.f
new file mode 100644
index 00000000..bdd76f18
--- /dev/null
+++ b/src/mu_of_r/f_psi_utils.irp.f
@@ -0,0 +1,151 @@
+BEGIN_PROVIDER [double precision, core_inact_act_V_kl_contracted, (n_core_inact_act_orb,n_core_inact_act_orb,n_points_final_grid)]
+ implicit none
+ BEGIN_DOC
+! core_inact_act_V_kl_contracted(k,l,ipoint) = \sum_{ij} V_{ij}^{kl} phi_i(r_ipoint) phi_j(r_ipoint)
+!
+! This is needed to build the function f_{\Psi^B}(X_1,X_2) of Eq. (22) of J. Chem. Phys. 149, 194301 (2018)
+!
+ END_DOC
+ integer :: ipoint,k,l
+ do k = 1, n_core_inact_act_orb
+ do l = 1, n_core_inact_act_orb
+ do ipoint = 1, n_points_final_grid
+ core_inact_act_V_kl_contracted(k,l,ipoint) = full_occ_v_kl_cntrctd(ipoint,k,l)
+ enddo
+ enddo
+ enddo
+ free full_occ_v_kl_cntrctd
+
+END_PROVIDER
+
+BEGIN_PROVIDER [double precision, full_occ_2_rdm_cntrctd, (n_core_inact_act_orb,n_core_inact_act_orb,n_points_final_grid,N_states)]
+ implicit none
+ BEGIN_DOC
+! full_occ_2_rdm_cntrctd(k,l,ipoint,istate) = \sum_{ij} \Gamma_{ij}^{kl} phi_i(r_ipoint) phi_j(r_ipoint)
+!
+! where \Gamma_{ij}^{kl}(istate) =
+!
+! This is needed to build the function f_{\Psi^B}(X_1,X_2) of Eq. (22) of J. Chem. Phys. 149, 194301 (2018)
+!
+ END_DOC
+ integer :: ipoint,k,l,istate
+ do istate = 1, N_states
+ do k = 1, n_core_inact_act_orb
+ do l = 1, n_core_inact_act_orb
+ do ipoint = 1, n_points_final_grid
+ full_occ_2_rdm_cntrctd(k,l,ipoint,istate) = full_occ_2_rdm_cntrctd_trans(ipoint,k,l,istate)
+ enddo
+ enddo
+ enddo
+ enddo
+ free full_occ_2_rdm_cntrctd_trans
+END_PROVIDER
+
+
+
+
+BEGIN_PROVIDER [double precision, full_occ_2_rdm_cntrctd_trans, (n_points_final_grid,n_core_inact_act_orb,n_core_inact_act_orb,N_states)]
+ implicit none
+ BEGIN_DOC
+! full_occ_2_rdm_cntrctd_trans(ipoint,k,l,istate) = \sum_{ij} \Gamma_{ij}^{kl} phi_i(r_ipoint) phi_j(r_ipoint)
+!
+! where \Gamma_{ij}^{kl}(istate) =
+!
+! This is needed to build the function f_{\Psi^B}(X_1,X_2) of Eq. (22) of J. Chem. Phys. 149, 194301 (2018)
+!
+ END_DOC
+ integer :: i,j,k,l,istate
+ integer :: ipoint
+ double precision, allocatable :: mos_array_r(:),r(:)
+ provide full_occ_2_rdm_ab_mo
+ double precision :: wall0,wall1
+ print*,'Providing full_occ_2_rdm_cntrctd_trans ..... '
+ call wall_time(wall0)
+ full_occ_2_rdm_cntrctd_trans = 0.d0
+ !$OMP PARALLEL &
+ !$OMP DEFAULT (NONE) &
+ !$OMP PRIVATE (ipoint,k,l,i,j,istate) &
+ !$OMP SHARED (n_core_inact_act_orb, n_points_final_grid, full_occ_2_rdm_cntrctd_trans, final_grid_points,full_occ_2_rdm_ab_mo,core_inact_act_mos_in_r_array,N_states )
+ !$OMP DO
+ do istate = 1, N_states
+ do l = 1, n_core_inact_act_orb ! 2
+ do k = 1, n_core_inact_act_orb ! 1
+ do ipoint = 1, n_points_final_grid
+ do j = 1, n_core_inact_act_orb
+ do i = 1, n_core_inact_act_orb
+ ! 1 2 1 2
+ full_occ_2_rdm_cntrctd_trans(ipoint,k,l,istate) += full_occ_2_rdm_ab_mo(i,j,k,l,istate) * core_inact_act_mos_in_r_array(j,ipoint) * core_inact_act_mos_in_r_array(i,ipoint)
+ enddo
+ enddo
+ enddo
+ enddo
+ enddo
+ enddo
+ !$OMP END DO
+ !$OMP END PARALLEL
+ call wall_time(wall1)
+ print*,'Time to provide full_occ_2_rdm_cntrctd_trans = ',wall1 - wall0
+
+END_PROVIDER
+
+
+
+BEGIN_PROVIDER [double precision, full_occ_v_kl_cntrctd, (n_points_final_grid,n_core_inact_act_orb,n_core_inact_act_orb)]
+ implicit none
+ BEGIN_DOC
+! full_occ_v_kl_cntrctd(ipoint,k,l) = \sum_{ij} V_{ij}^{kl} phi_i(r_ipoint) phi_j(r_ipoint)
+!
+! This is needed to build the function f_{\Psi^B}(X_1,X_2) of Eq. (22) of J. Chem. Phys. 149, 194301 (2018)
+!
+ END_DOC
+ integer :: i,j,k,l,kk,ll,ii,jj
+ integer :: ipoint
+ double precision, allocatable :: integrals_array(:,:), mos_array_r(:),r(:), integrals_basis(:,:)
+ ! just not to mess with parallelization
+ allocate(integrals_array(mo_num,mo_num))
+ k = 1
+ l = 1
+ call get_mo_two_e_integrals_ij(k,l,mo_num,integrals_array,mo_integrals_map)
+ provide basis_mos_in_r_array
+ deallocate(integrals_array)
+ double precision :: wall0,wall1
+ call wall_time(wall0)
+
+ full_occ_v_kl_cntrctd = 0.d0
+ print*,'Providing full_occ_v_kl_cntrctd ..... '
+ !$OMP PARALLEL &
+ !$OMP DEFAULT (NONE) &
+ !$OMP PRIVATE (ipoint,kk,ll,k,l,i,j,ii,jj,integrals_array,integrals_basis) &
+ !$OMP SHARED (mo_num, n_points_final_grid, n_basis_orb, list_basis, full_occ_v_kl_cntrctd, mo_integrals_map,final_grid_points,basis_mos_in_r_array, n_core_inact_act_orb, list_core_inact_act)
+ allocate(integrals_array(mo_num,mo_num), integrals_basis(n_basis_orb,n_basis_orb))
+ !$OMP DO
+ do l = 1, n_core_inact_act_orb! 2
+ ll = list_core_inact_act(l)
+ do k = 1, n_core_inact_act_orb ! 1
+ kk = list_core_inact_act(k)
+ call get_mo_two_e_integrals_ij(kk,ll,mo_num,integrals_array,mo_integrals_map)
+ do j = 1, n_basis_orb
+ jj = list_basis(j)
+ do i = 1, n_basis_orb
+ ii = list_basis(i)
+ integrals_basis(i,j) = integrals_array(ii,jj)
+ enddo
+ enddo
+ do ipoint = 1, n_points_final_grid
+ do j = 1, n_basis_orb ! condition on mo_num in order to ensure the correct CBS limit
+ do i = 1, n_basis_orb !
+ !1 2 1 2
+ full_occ_v_kl_cntrctd(ipoint,k,l) += integrals_basis(i,j) * basis_mos_in_r_array(j,ipoint) * basis_mos_in_r_array(i,ipoint)
+ enddo
+ enddo
+ enddo
+ enddo
+ enddo
+ !$OMP END DO
+ deallocate(integrals_array,integrals_basis)
+ !$OMP END PARALLEL
+
+ call wall_time(wall1)
+ print*,'Time to provide full_occ_v_kl_cntrctd = ',wall1 - wall0
+END_PROVIDER
+
diff --git a/src/mu_of_r/f_val_general.irp.f b/src/mu_of_r/f_val_general.irp.f
new file mode 100644
index 00000000..7939dbf0
--- /dev/null
+++ b/src/mu_of_r/f_val_general.irp.f
@@ -0,0 +1,90 @@
+ BEGIN_PROVIDER [double precision, f_psi_cas_ab, (n_points_final_grid,N_states)]
+&BEGIN_PROVIDER [double precision, on_top_cas_mu_r, (n_points_final_grid,N_states)]
+ implicit none
+ BEGIN_DOC
+!
+! Function f_{\Psi^B}(r,r) of Eq. (22) of J. Chem. Phys. 149, 194301 (2018) on each point of the grid and for all states and for a CAS wave function
+!
+! Assumes that the wave function in psi_det is developped within an active space defined
+!
+ END_DOC
+ integer :: ipoint,istate
+ double precision :: wall0,wall1,r(3)
+ double precision :: f_ii_val_ab,two_bod_dens_ii,f_ia_val_ab,two_bod_dens_ia,f_aa_val_ab,two_bod_dens_aa
+ double precision :: accu
+ accu = 0.d0
+ r = 0.d0
+ istate = 1
+ ! To initialize parallelization
+ call give_f_ii_val_ab(r,r,f_ii_val_ab,two_bod_dens_ii)
+ call give_f_ia_val_ab(r,r,f_ia_val_ab,two_bod_dens_ia,istate)
+ call give_f_aa_val_ab(r,r,f_aa_val_ab,two_bod_dens_aa,istate)
+ provide final_grid_points act_2_rdm_ab_mo
+
+ print*,'Providing f_psi_cas_ab..... '
+
+
+ call wall_time(wall0)
+ do istate = 1, N_states
+ !$OMP PARALLEL &
+ !$OMP DEFAULT (NONE) &
+ !$OMP PRIVATE (ipoint,r,f_ii_val_ab,two_bod_dens_ii,f_ia_val_ab,two_bod_dens_ia,f_aa_val_ab,two_bod_dens_aa) &
+ !$OMP SHARED (n_points_final_grid,f_psi_cas_ab,on_top_cas_mu_r,final_grid_points,istate)
+ !$OMP DO
+ do ipoint = 1, n_points_final_grid
+ r(1) = final_grid_points(1,ipoint)
+ r(2) = final_grid_points(2,ipoint)
+ r(3) = final_grid_points(3,ipoint)
+ ! inactive-inactive part of f_psi(r1,r2)
+ call give_f_ii_val_ab(r,r,f_ii_val_ab,two_bod_dens_ii)
+ ! inactive-active part of f_psi(r1,r2)
+ call give_f_ia_val_ab(r,r,f_ia_val_ab,two_bod_dens_ia,istate)
+ ! active-active part of f_psi(r1,r2)
+ call give_f_aa_val_ab(r,r,f_aa_val_ab,two_bod_dens_aa,istate)
+ f_psi_cas_ab(ipoint,istate) = f_ii_val_ab + f_ia_val_ab + f_aa_val_ab
+ on_top_cas_mu_r(ipoint,istate) = two_bod_dens_ii + two_bod_dens_ia + two_bod_dens_aa
+ enddo
+ !$OMP END DO
+ !$OMP END PARALLEL
+ enddo
+ call wall_time(wall1)
+ print*,'Time to provide f_psi_cas_ab = ',wall1 - wall0
+ print*,'accu = ',accu
+
+END_PROVIDER
+
+ BEGIN_PROVIDER [double precision, f_psi_hf_ab, (n_points_final_grid)]
+&BEGIN_PROVIDER [double precision, on_top_hf_mu_r, (n_points_final_grid)]
+ implicit none
+ BEGIN_DOC
+!
+! Function f_{\Psi^B}(r,r) of Eq. (22) of J. Chem. Phys. 149, 194301 (2018) on each point of the grid for a HF wave function
+!
+ END_DOC
+ integer :: ipoint
+ double precision :: wall0,wall1,r(3),f_HF_val_ab,two_bod_dens
+ f_psi_hf_ab = 0.d0
+ r = 0.d0
+ ! To initialize parallelization
+ call f_HF_valence_ab(r,r,f_HF_val_ab,two_bod_dens)
+
+ call wall_time(wall0)
+ !$OMP PARALLEL &
+ !$OMP DEFAULT (NONE) &
+ !$OMP PRIVATE (ipoint,r,f_HF_val_ab,two_bod_dens) &
+ !$OMP SHARED (n_points_final_grid,f_psi_hf_ab,on_top_hf_mu_r,final_grid_points)
+ !$OMP DO
+ do ipoint = 1, n_points_final_grid
+ r(1) = final_grid_points(1,ipoint)
+ r(2) = final_grid_points(2,ipoint)
+ r(3) = final_grid_points(3,ipoint)
+ call f_HF_valence_ab(r,r,f_HF_val_ab,two_bod_dens)
+ f_psi_hf_ab(ipoint) = f_HF_val_ab
+ on_top_hf_mu_r(ipoint) = two_bod_dens
+ enddo
+ !$OMP END DO
+ !$OMP END PARALLEL
+ call wall_time(wall1)
+ print*,'Time to provide f_psi_hf_ab = ',wall1 - wall0
+
+END_PROVIDER
diff --git a/src/mu_of_r/mu_of_r_conditions.irp.f b/src/mu_of_r/mu_of_r_conditions.irp.f
new file mode 100644
index 00000000..05a2a4d7
--- /dev/null
+++ b/src/mu_of_r/mu_of_r_conditions.irp.f
@@ -0,0 +1,150 @@
+
+ BEGIN_PROVIDER [double precision, mu_of_r_prov, (n_points_final_grid,N_states) ]
+ implicit none
+ BEGIN_DOC
+ ! general variable for mu(r)
+ !
+ ! corresponds to Eq. (37) of J. Chem. Phys. 149, 194301 (2018)
+ !
+ ! !!!!!! WARNING !!!!!! if no_core_density == .True. then all contributions from the core orbitals
+ !
+ ! in the two-body density matrix are excluded
+ END_DOC
+ integer :: ipoint,istate
+ double precision :: wall0,wall1
+ print*,'providing mu_of_r ...'
+! PROVIDE mo_two_e_integrals_in_map mo_integrals_map big_array_exchange_integrals
+ call wall_time(wall0)
+
+ if (read_mu_of_r) then
+ print*,'Reading mu(r) from disk ...'
+ call ezfio_get_mu_of_r_mu_of_r_disk(mu_of_r_prov)
+ return
+ endif
+
+ do istate = 1, N_states
+ do ipoint = 1, n_points_final_grid
+ if(mu_of_r_potential.EQ."hf")then
+ mu_of_r_prov(ipoint,istate) = mu_of_r_hf(ipoint)
+ else if(mu_of_r_potential.EQ."cas_ful".or.mu_of_r_potential.EQ."cas_truncated")then
+ mu_of_r_prov(ipoint,istate) = mu_of_r_psi_cas(ipoint,istate)
+ else
+ print*,'you requested the following mu_of_r_potential'
+ print*,mu_of_r_potential
+ print*,'which does not correspond to any of the options for such keyword'
+ stop
+ endif
+ enddo
+ enddo
+
+ if (write_mu_of_r) then
+ print*,'Writing mu(r) on disk ...'
+ call ezfio_set_mu_of_r_io_mu_of_r('Read')
+ call ezfio_set_mu_of_r_mu_of_r_disk(mu_of_r_prov)
+ endif
+
+ call wall_time(wall1)
+ print*,'Time to provide mu_of_r = ',wall1-wall0
+ END_PROVIDER
+
+
+ BEGIN_PROVIDER [double precision, mu_of_r_hf, (n_points_final_grid) ]
+ implicit none
+ BEGIN_DOC
+ ! mu(r) computed with a HF wave function (assumes that HF MOs are stored in the EZFIO)
+ !
+ ! corresponds to Eq. (37) of J. Chem. Phys. 149, 194301 (2018) but for \Psi^B = HF^B
+ !
+ ! !!!!!! WARNING !!!!!! if no_core_density == .True. then all contributions from the core orbitals
+ !
+ ! in the two-body density matrix are excluded
+ END_DOC
+ integer :: ipoint
+ double precision :: wall0,wall1,f_hf,on_top,w_hf,sqpi
+ PROVIDE mo_two_e_integrals_in_map mo_integrals_map big_array_exchange_integrals
+ print*,'providing mu_of_r_hf ...'
+ call wall_time(wall0)
+ sqpi = dsqrt(dacos(-1.d0))
+ provide f_psi_hf_ab
+ !$OMP PARALLEL DO &
+ !$OMP DEFAULT (NONE) &
+ !$OMP PRIVATE (ipoint,f_hf,on_top,w_hf) &
+ !$OMP ShARED (n_points_final_grid,mu_of_r_hf,f_psi_hf_ab,on_top_hf_mu_r,sqpi)
+ do ipoint = 1, n_points_final_grid
+ f_hf = f_psi_hf_ab(ipoint)
+ on_top = on_top_hf_mu_r(ipoint)
+ if(on_top.le.1.d-12.or.f_hf.le.0.d0.or.f_hf * on_top.lt.0.d0)then
+ w_hf = 1.d+10
+ else
+ w_hf = f_hf / on_top
+ endif
+ mu_of_r_hf(ipoint) = w_hf * sqpi * 0.5d0
+ enddo
+ !$OMP END PARALLEL DO
+ call wall_time(wall1)
+ print*,'Time to provide mu_of_r_hf = ',wall1-wall0
+ END_PROVIDER
+
+ BEGIN_PROVIDER [double precision, mu_of_r_psi_cas, (n_points_final_grid,N_states) ]
+ implicit none
+ BEGIN_DOC
+ ! mu(r) computed with a wave function developped in an active space
+ !
+ ! corresponds to Eq. (37) of J. Chem. Phys. 149, 194301 (2018)
+ !
+ ! !!!!!! WARNING !!!!!! if no_core_density == .True. then all contributions from the core orbitals
+ !
+ ! in the one- and two-body density matrix are excluded
+ END_DOC
+ integer :: ipoint,istate
+ double precision :: wall0,wall1,f_psi,on_top,w_psi,sqpi
+ print*,'providing mu_of_r_psi_cas ...'
+ call wall_time(wall0)
+ sqpi = dsqrt(dacos(-1.d0))
+
+ provide f_psi_cas_ab
+ !$OMP PARALLEL DO &
+ !$OMP DEFAULT (NONE) &
+ !$OMP PRIVATE (ipoint,f_psi,on_top,w_psi,istate) &
+ !$OMP SHARED (n_points_final_grid,mu_of_r_psi_cas,f_psi_cas_ab,on_top_cas_mu_r,sqpi,N_states)
+ do istate = 1, N_states
+ do ipoint = 1, n_points_final_grid
+ f_psi = f_psi_cas_ab(ipoint,istate)
+ on_top = on_top_cas_mu_r(ipoint,istate)
+ if(on_top.le.1.d-12.or.f_psi.le.0.d0.or.f_psi * on_top.lt.0.d0)then
+ w_psi = 1.d+10
+ else
+ w_psi = f_psi / on_top
+ endif
+ mu_of_r_psi_cas(ipoint,istate) = w_psi * sqpi * 0.5d0
+ enddo
+ enddo
+ !$OMP END PARALLEL DO
+ call wall_time(wall1)
+ print*,'Time to provide mu_of_r_psi_cas = ',wall1-wall0
+ END_PROVIDER
+
+
+ BEGIN_PROVIDER [double precision, mu_average_prov, (N_states)]
+ implicit none
+ BEGIN_DOC
+ ! average value of mu(r) weighted with the total one-e density and divised by the number of electrons
+ !
+ ! !!!!!! WARNING !!!!!! if no_core_density == .True. then all contributions from the core orbitals
+ !
+ ! in the one- and two-body density matrix are excluded
+ END_DOC
+ integer :: ipoint,istate
+ double precision :: weight,density
+ mu_average_prov = 0.d0
+ do istate = 1, N_states
+ do ipoint = 1, n_points_final_grid
+ weight =final_weight_at_r_vector(ipoint)
+ density = one_e_dm_and_grad_alpha_in_r(4,ipoint,istate) &
+ + one_e_dm_and_grad_beta_in_r(4,ipoint,istate)
+ if(mu_of_r_prov(ipoint,istate).gt.1.d+09)cycle
+ mu_average_prov(istate) += mu_of_r_prov(ipoint,istate) * weight * density
+ enddo
+ mu_average_prov(istate) = mu_average_prov(istate) / elec_num_grid_becke(istate)
+ enddo
+ END_PROVIDER
diff --git a/src/mu_of_r/test_proj_op.irp.f b/src/mu_of_r/test_proj_op.irp.f
new file mode 100644
index 00000000..1d46da5e
--- /dev/null
+++ b/src/mu_of_r/test_proj_op.irp.f
@@ -0,0 +1,21 @@
+program projected_operators
+ implicit none
+ BEGIN_DOC
+! TODO
+ END_DOC
+ read_wf = .True.
+ touch read_wf
+ ! You specify that you want to avoid any contribution from
+ ! orbitals coming from core
+ no_core_density = .True.
+ touch no_core_density
+ mu_of_r_potential = "cas_ful"
+ touch mu_of_r_potential
+ print*,'Using Valence Only functions'
+! call test_f_HF_valence_ab
+! call routine_full_mos
+! call test_f_ii_valence_ab
+ call test_f_ia_valence_ab
+ call test_f_ii_ia_aa_valence_ab
+end
+
diff --git a/src/nuclei/nuclei.irp.f b/src/nuclei/nuclei.irp.f
index 88ee24e8..c1b5f52f 100644
--- a/src/nuclei/nuclei.irp.f
+++ b/src/nuclei/nuclei.irp.f
@@ -42,6 +42,7 @@ BEGIN_PROVIDER [ double precision, nucl_coord, (nucl_num,3) ]
' Atom Charge X Y Z '
write(6,ft) &
'================','============','============','============','============'
+
do i=1,nucl_num
write(6,f) nucl_label(i), nucl_charge(i), &
nucl_coord(i,1)*a0, &
@@ -52,6 +53,21 @@ BEGIN_PROVIDER [ double precision, nucl_coord, (nucl_num,3) ]
'================','============','============','============','============'
write(6,'(A)') ''
+ if (nucl_num > 1) then
+ double precision :: dist_min, x, y, z
+ dist_min = huge(1.d0)
+ do i=1,nucl_num
+ do j=i+1,nucl_num
+ x = nucl_coord(i,1)-nucl_coord(j,1)
+ y = nucl_coord(i,2)-nucl_coord(j,2)
+ z = nucl_coord(i,3)-nucl_coord(j,3)
+ dist_min = min(x*x + y*y + z*z, dist_min)
+ enddo
+ enddo
+ write(6,'(A,F12.4,A)') 'Minimal interatomic distance found: ', &
+ dsqrt(dist_min)*a0,' Angstrom'
+ endif
+
endif
IRP_IF MPI_DEBUG
@@ -211,7 +227,7 @@ END_PROVIDER
END_DOC
integer :: iunit, i
integer, external :: getUnitAndOpen
- character*(128) :: filename
+ character*(1024) :: filename
if (mpi_master) then
call getenv('QP_ROOT',filename)
filename = trim(filename)//'/data/list_element.txt'
diff --git a/src/perturbation/perturbation.irp.f b/src/perturbation/perturbation.irp.f
index 040f3026..cde52027 100644
--- a/src/perturbation/perturbation.irp.f
+++ b/src/perturbation/perturbation.irp.f
@@ -1,4 +1,4 @@
-BEGIN_SHELL [ /usr/bin/env python2 ]
+BEGIN_SHELL [ /usr/bin/env python3 ]
from perturbation import perturbations
import os
@@ -8,6 +8,6 @@ template = file.read()
file.close()
for p in perturbations:
- print template.replace("$PERT",p)
+ print(template.replace("$PERT",p))
END_SHELL
diff --git a/src/perturbation/perturbation.template.f b/src/perturbation/perturbation.template.f
index 0a7ca181..558b92a9 100644
--- a/src/perturbation/perturbation.template.f
+++ b/src/perturbation/perturbation.template.f
@@ -1,4 +1,4 @@
-BEGIN_SHELL [ /usr/bin/env python2 ]
+BEGIN_SHELL [ /usr/bin/env python3 ]
import perturbation
END_SHELL
diff --git a/src/scf_utils/diagonalize_fock.irp.f b/src/scf_utils/diagonalize_fock.irp.f
index 865b4d31..d501278f 100644
--- a/src/scf_utils/diagonalize_fock.irp.f
+++ b/src/scf_utils/diagonalize_fock.irp.f
@@ -7,11 +7,11 @@ BEGIN_PROVIDER [ double precision, eigenvectors_Fock_matrix_mo, (ao_num,mo_num)
integer :: i,j
integer :: liwork, lwork, n, info
integer, allocatable :: iwork(:)
- double precision, allocatable :: work(:), F(:,:), S(:,:)
+ double precision, allocatable :: work(:), F(:,:), F_save(:,:)
double precision, allocatable :: diag(:)
- allocate( F(mo_num,mo_num) )
+ allocate( F(mo_num,mo_num), F_save(mo_num,mo_num) )
allocate (diag(mo_num) )
do j=1,mo_num
@@ -51,6 +51,7 @@ BEGIN_PROVIDER [ double precision, eigenvectors_Fock_matrix_mo, (ao_num,mo_num)
lwork = -1
liwork = -1
+ F_save = F
call dsyevd( 'V', 'U', mo_num, F, &
size(F,1), diag, work, lwork, iwork, liwork, info)
@@ -71,6 +72,7 @@ BEGIN_PROVIDER [ double precision, eigenvectors_Fock_matrix_mo, (ao_num,mo_num)
if (info /= 0) then
+ F = F_save
call dsyev( 'V', 'L', mo_num, F, &
size(F,1), diag, work, lwork, info)
@@ -83,7 +85,7 @@ BEGIN_PROVIDER [ double precision, eigenvectors_Fock_matrix_mo, (ao_num,mo_num)
call dgemm('N','N',ao_num,mo_num,mo_num, 1.d0, &
mo_coef, size(mo_coef,1), F, size(F,1), &
0.d0, eigenvectors_Fock_matrix_mo, size(eigenvectors_Fock_matrix_mo,1))
- deallocate(work, F, diag)
+ deallocate(work, F, F_save, diag)
END_PROVIDER
diff --git a/src/scf_utils/huckel.irp.f b/src/scf_utils/huckel.irp.f
index ac104a72..2d110e69 100644
--- a/src/scf_utils/huckel.irp.f
+++ b/src/scf_utils/huckel.irp.f
@@ -23,8 +23,6 @@ subroutine huckel_guess
Fock_matrix_ao_alpha(1:ao_num,1:ao_num) = A(1:ao_num,1:ao_num)
Fock_matrix_ao_beta (1:ao_num,1:ao_num) = A(1:ao_num,1:ao_num)
-! TOUCH mo_coef
-
TOUCH Fock_matrix_ao_alpha Fock_matrix_ao_beta
mo_coef = eigenvectors_fock_matrix_mo
SOFT_TOUCH mo_coef
diff --git a/src/scf_utils/huckel_cplx.irp.f b/src/scf_utils/huckel_cplx.irp.f
index ec504d14..f5dee3a4 100644
--- a/src/scf_utils/huckel_cplx.irp.f
+++ b/src/scf_utils/huckel_cplx.irp.f
@@ -19,7 +19,7 @@ subroutine huckel_guess_complex
enddo
A(j,j) = ao_one_e_integrals_diag_complex(j) + dble(ao_two_e_integral_alpha_complex(j,j))
if (dabs(dimag(ao_two_e_integral_alpha_complex(j,j))) .gt. 1.0d-10) then
- stop 'diagonal elements of ao_bi_elec_integral_alpha should be real'
+ stop 'diagonal elements of ao_two_e_integral_alpha should be real'
endif
enddo
@@ -67,7 +67,7 @@ subroutine huckel_guess_kpts
enddo
A(j,j) = ao_one_e_integrals_diag_kpts(j,k) + dble(ao_two_e_integral_alpha_kpts(j,j,k))
if (dabs(dimag(ao_two_e_integral_alpha_kpts(j,j,k))) .gt. 1.0d-10) then
- stop 'diagonal elements of ao_bi_elec_integral_alpha should be real'
+ stop 'diagonal elements of ao_two_e_integral_alpha should be real'
endif
enddo
diff --git a/src/scf_utils/roothaan_hall_scf.irp.f b/src/scf_utils/roothaan_hall_scf.irp.f
index faf23a51..d1236ce7 100644
--- a/src/scf_utils/roothaan_hall_scf.irp.f
+++ b/src/scf_utils/roothaan_hall_scf.irp.f
@@ -196,6 +196,13 @@ END_DOC
double precision,allocatable :: scratch(:,:)
integer :: i,j,k,i_DIIS,j_DIIS
+ double precision :: rcond, ferr, berr
+ integer, allocatable :: iwork(:)
+ integer :: lwork
+
+ if (dim_DIIS < 1) then
+ return
+ endif
allocate( &
B_matrix_DIIS(dim_DIIS+1,dim_DIIS+1), &
@@ -239,76 +246,70 @@ END_DOC
B_matrix_DIIS(dim_DIIS+1,dim_DIIS+1) = 0.d0
C_vector_DIIS(dim_DIIS+1) = -1.d0
-! Solve the linear system C = B.X
+ deallocate(scratch)
+! Estimate condition number of B
+ double precision :: anorm
integer :: info
integer,allocatable :: ipiv(:)
-
- allocate( &
- ipiv(dim_DIIS+1) &
- )
-
double precision, allocatable :: AF(:,:)
- allocate (AF(dim_DIIS+1,dim_DIIS+1))
- double precision :: rcond, ferr, berr
- integer :: iwork(dim_DIIS+1), lwork
+ double precision, external :: dlange
- call dsysvx('N','U',dim_DIIS+1,1, &
- B_matrix_DIIS,size(B_matrix_DIIS,1), &
- AF, size(AF,1), &
- ipiv, &
- C_vector_DIIS,size(C_vector_DIIS,1), &
- X_vector_DIIS,size(X_vector_DIIS,1), &
- rcond, &
- ferr, &
- berr, &
- scratch,-1, &
- iwork, &
- info &
- )
- lwork = int(scratch(1,1))
- deallocate(scratch)
+ lwork = max((dim_DIIS+1)**2, (dim_DIIS+1)*5)
+ allocate(AF(dim_DIIS+1,dim_DIIS+1))
+ allocate(ipiv(2*(dim_DIIS+1)), iwork(2*(dim_DIIS+1)) )
allocate(scratch(lwork,1))
- call dsysvx('N','U',dim_DIIS+1,1, &
- B_matrix_DIIS,size(B_matrix_DIIS,1), &
- AF, size(AF,1), &
- ipiv, &
- C_vector_DIIS,size(C_vector_DIIS,1), &
- X_vector_DIIS,size(X_vector_DIIS,1), &
- rcond, &
- ferr, &
- berr, &
- scratch,size(scratch), &
- iwork, &
- info &
- )
+ anorm = dlange('1', dim_DIIS+1, dim_DIIS+1, B_matrix_DIIS, &
+ size(B_matrix_DIIS,1), scratch)
- if(info < 0) then
- stop 'bug in DIIS'
+ AF(:,:) = B_matrix_DIIS(:,:)
+ call dgetrf(dim_DIIS+1,dim_DIIS+1,AF,size(AF,1),ipiv,info)
+ if (info /= 0) then
+ dim_DIIS = 0
+ return
+ endif
+
+ call dgecon( '1', dim_DIIS+1, AF, &
+ size(AF,1), anorm, rcond, scratch, iwork, info )
+ if (info /= 0) then
+ dim_DIIS = 0
+ return
+ endif
+
+ if (rcond < 1.d-14) then
+ dim_DIIS = 0
+ return
endif
- if (rcond > 1.d-12) then
+! Solve the linear system C = B.X
+
+ X_vector_DIIS = C_vector_DIIS
+ call dgesv ( dim_DIIS+1 , 1, B_matrix_DIIS, size(B_matrix_DIIS,1), &
+ ipiv , X_vector_DIIS , size(X_vector_DIIS,1), info)
+
+ deallocate(scratch,AF,iwork)
+
+ if(info < 0) then
+ stop 'bug in DIIS'
+ endif
! Compute extrapolated Fock matrix
- !$OMP PARALLEL DO PRIVATE(i,j,k) DEFAULT(SHARED) if (ao_num > 200)
- do j=1,ao_num
- do i=1,ao_num
- Fock_matrix_AO_(i,j) = 0.d0
- enddo
- do k=1,dim_DIIS
- do i=1,ao_num
- Fock_matrix_AO_(i,j) = Fock_matrix_AO_(i,j) + &
- X_vector_DIIS(k)*Fock_matrix_DIIS(i,j,dim_DIIS-k+1)
- enddo
- enddo
+ !$OMP PARALLEL DO PRIVATE(i,j,k) DEFAULT(SHARED) if (ao_num > 200)
+ do j=1,ao_num
+ do i=1,ao_num
+ Fock_matrix_AO_(i,j) = 0.d0
+ enddo
+ do k=1,dim_DIIS
+ if (dabs(X_vector_DIIS(k)) < 1.d-10) cycle
+ do i=1,ao_num
+ Fock_matrix_AO_(i,j) = Fock_matrix_AO_(i,j) + &
+ X_vector_DIIS(k)*Fock_matrix_DIIS(i,j,dim_DIIS-k+1)
enddo
- !$OMP END PARALLEL DO
-
- else
- dim_DIIS = 0
- endif
+ enddo
+ enddo
+ !$OMP END PARALLEL DO
end
diff --git a/src/tools/molden.irp.f b/src/tools/molden.irp.f
index f70ed0de..a7d5b978 100644
--- a/src/tools/molden.irp.f
+++ b/src/tools/molden.irp.f
@@ -17,7 +17,7 @@ program molden
write(i_unit_output,'(A)') '[Molden Format]'
- write(i_unit_output,'(A)') '[Atoms] AU'
+ write(i_unit_output,'(A)') '[Atoms] ANGSTROM'
do i = 1, nucl_num
write(i_unit_output,'(A2,2X,I4,2X,I4,3(2X,F15.10))') &
trim(element_name(int(nucl_charge(i)))), &
diff --git a/src/tools/print_energy.irp.f b/src/tools/print_energy.irp.f
new file mode 100644
index 00000000..056531a0
--- /dev/null
+++ b/src/tools/print_energy.irp.f
@@ -0,0 +1,60 @@
+program print_energy
+ implicit none
+ BEGIN_DOC
+ ! Prints the energy of the wave function stored in the |EZFIO| directory.
+ END_DOC
+
+ ! this has to be done in order to be sure that N_det, psi_det and
+ ! psi_coef_sorted are the wave function stored in the |EZFIO| directory.
+ read_wf = .True.
+ touch read_wf
+ if (is_complex) then
+ call run_complex
+ else
+ call run
+ endif
+end
+
+subroutine run
+ implicit none
+ integer :: i
+ double precision :: i_H_psi_array(N_states)
+ double precision :: E(N_states)
+ double precision :: norm(N_states)
+
+ E(:) = nuclear_repulsion
+ norm(:) = 0.d0
+ do i=1,N_det
+ call i_H_psi(psi_det(1,1,i), psi_det, psi_coef, N_int, N_det, &
+ size(psi_coef,1), N_states, i_H_psi_array)
+ norm(:) += psi_coef(i,:)**2
+ E(:) += i_H_psi_array(:) * psi_coef(i,:)
+ enddo
+
+ print *, 'Energy:'
+ do i=1,N_states
+ print *, E(i)/norm(i)
+ enddo
+end
+
+subroutine run_complex
+ implicit none
+ integer :: i
+ complex*16 :: i_h_psi_array(n_states)
+ double precision :: e(n_states)
+ double precision :: norm(n_states)
+
+ e(:) = nuclear_repulsion
+ norm(:) = 0.d0
+ do i=1,n_det
+ call i_H_psi_complex(psi_det(1,1,i), psi_det, psi_coef_complex, N_int, N_det, &
+ size(psi_coef_complex,1), N_states, i_H_psi_array)
+ norm(:) += cdabs(psi_coef_complex(i,:))**2
+ E(:) += dble(i_h_psi_array(:) * dconjg(psi_coef_complex(i,:)))
+ enddo
+
+ print *, 'Energy:'
+ do i=1,N_states
+ print *, E(i)/norm(i)
+ enddo
+end
diff --git a/src/tools/print_hamiltonian.irp.f b/src/tools/print_hamiltonian.irp.f
new file mode 100644
index 00000000..207161dd
--- /dev/null
+++ b/src/tools/print_hamiltonian.irp.f
@@ -0,0 +1,29 @@
+program print_hamiltonian
+ implicit none
+ BEGIN_DOC
+ ! Prints the Hamiltonian matrix defined in the space of determinants
+ ! present in the |EZFIO| directory.
+ END_DOC
+
+ ! this has to be done in order to be sure that N_det, psi_det and
+ ! psi_coef_sorted are the wave function stored in the |EZFIO| directory.
+ read_wf = .True.
+ touch read_wf
+ call run
+end
+
+subroutine run
+ implicit none
+ integer :: i, j
+ double precision :: hij
+
+ do j=1,N_det
+ do i=1,N_det
+ call i_H_j(psi_det(1,1,i), psi_det(1,1,j), N_int, hij)
+ if (dabs(hij) > 1.d-20) then
+ print *, i, j, hij
+ endif
+ enddo
+ enddo
+
+end
diff --git a/src/tools/print_wf.irp.f b/src/tools/print_wf.irp.f
index a92d1a51..7e51caaf 100644
--- a/src/tools/print_wf.irp.f
+++ b/src/tools/print_wf.irp.f
@@ -95,7 +95,7 @@ subroutine routine
print*,'h2,p2 = ',h2,p2
endif
- print*,' = ',hij
+ print*,' = ',hij
print*,'Delta E = ',h00-hii
print*,'coef pert (1) = ',coef_1
print*,'coef 2x2 = ',coef_2_2
diff --git a/src/tools/save_natorb.irp.f b/src/tools/save_natorb.irp.f
index d4a7f5df..9a046787 100644
--- a/src/tools/save_natorb.irp.f
+++ b/src/tools/save_natorb.irp.f
@@ -20,7 +20,7 @@ program save_natorb
call ezfio_set_mo_two_e_ints_io_df_mo_integrals('None')
call ezfio_set_mo_one_e_ints_io_mo_one_e_integrals('None')
call ezfio_set_mo_one_e_ints_io_mo_integrals_kinetic('None')
- call ezfio_set_mo_one_e_ints_io_mo_integrals_e_n('None')
+ call ezfio_set_mo_one_e_ints_io_mo_integrals_n_e('None')
call ezfio_set_mo_one_e_ints_io_mo_integrals_pseudo('None')
end
diff --git a/src/two_body_rdm/EZFIO.cfg b/src/two_body_rdm/EZFIO.cfg
new file mode 100644
index 00000000..4ca39d73
--- /dev/null
+++ b/src/two_body_rdm/EZFIO.cfg
@@ -0,0 +1,48 @@
+[two_rdm_ab_disk]
+type: double precision
+doc: active part of the two body rdm alpha/beta stored on disk
+interface: ezfio
+size: (bitmask.n_act_orb,bitmask.n_act_orb,bitmask.n_act_orb,bitmask.n_act_orb,determinants.n_states)
+
+[io_two_body_rdm_ab]
+type: Disk_access
+doc: Read/Write the active part of the two-body rdm for alpha/beta electrons from/to disk [ Write | Read | None ]
+interface: ezfio,provider,ocaml
+default: None
+
+[two_rdm_aa_disk]
+type: double precision
+doc: active part of the two body rdm alpha/alpha stored on disk
+interface: ezfio
+size: (bitmask.n_act_orb,bitmask.n_act_orb,bitmask.n_act_orb,bitmask.n_act_orb,determinants.n_states)
+
+[io_two_body_rdm_aa]
+type: Disk_access
+doc: Read/Write the active part of the two-body rdm for alpha/alpha electrons from/to disk [ Write | Read | None ]
+interface: ezfio,provider,ocaml
+default: None
+
+[two_rdm_bb_disk]
+type: double precision
+doc: active part of the two body rdm beta/beta stored on disk
+interface: ezfio
+size: (bitmask.n_act_orb,bitmask.n_act_orb,bitmask.n_act_orb,bitmask.n_act_orb,determinants.n_states)
+
+[io_two_body_rdm_bb]
+type: Disk_access
+doc: Read/Write the active part of the two-body rdm for beta/beta electrons from/to disk [ Write | Read | None ]
+interface: ezfio,provider,ocaml
+default: None
+
+[two_rdm_spin_trace_disk]
+type: double precision
+doc: active part of the two body rdm spin trace stored on disk
+interface: ezfio
+size: (bitmask.n_act_orb,bitmask.n_act_orb,bitmask.n_act_orb,bitmask.n_act_orb,determinants.n_states)
+
+[io_two_body_rdm_spin_trace]
+type: Disk_access
+doc: Read/Write the active part of the two-body rdm for spin trace electrons from/to disk [ Write | Read | None ]
+interface: ezfio,provider,ocaml
+default: None
+
diff --git a/src/two_body_rdm/NEED b/src/two_body_rdm/NEED
index 711fbf96..221550d2 100644
--- a/src/two_body_rdm/NEED
+++ b/src/two_body_rdm/NEED
@@ -1 +1,2 @@
-davidson_undressed
+two_rdm_routines
+density_for_dft
diff --git a/src/two_body_rdm/README.rst b/src/two_body_rdm/README.rst
index 978240c9..c82f7b0a 100644
--- a/src/two_body_rdm/README.rst
+++ b/src/two_body_rdm/README.rst
@@ -3,6 +3,6 @@ two_body_rdm
============
Contains the two rdms $\alpha\alpha$, $\beta\beta$ and $\alpha\beta$ stored as
-arrays, with pysicists notation, consistent with the two-electron integrals in the
-MO basis.
+arrays, with pysicists notation, consistent with the two-electron integrals in the MO basis.
+
diff --git a/src/two_body_rdm/ab_only_routines.irp.f b/src/two_body_rdm/ab_only_routines.irp.f
deleted file mode 100644
index fb3c421c..00000000
--- a/src/two_body_rdm/ab_only_routines.irp.f
+++ /dev/null
@@ -1,402 +0,0 @@
-
- subroutine two_rdm_ab_nstates(big_array,dim1,dim2,dim3,dim4,u_0,N_st,sze)
- use bitmasks
- implicit none
- BEGIN_DOC
- ! Computes the alpha/beta part of the two-body density matrix IN CHEMIST NOTATIONS
- !
- ! Assumes that the determinants are in psi_det
- !
- ! istart, iend, ishift, istep are used in ZMQ parallelization.
- END_DOC
- integer, intent(in) :: N_st,sze
- integer, intent(in) :: dim1,dim2,dim3,dim4
- double precision, intent(inout) :: big_array(dim1,dim2,dim3,dim4,N_states)
- double precision, intent(inout) :: u_0(sze,N_st)
- integer :: k
- double precision, allocatable :: u_t(:,:)
- !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: u_t
- allocate(u_t(N_st,N_det))
- do k=1,N_st
- call dset_order(u_0(1,k),psi_bilinear_matrix_order,N_det)
- enddo
- call dtranspose( &
- u_0, &
- size(u_0, 1), &
- u_t, &
- size(u_t, 1), &
- N_det, N_st)
-
- call two_rdm_ab_nstates_work(big_array,dim1,dim2,dim3,dim4,u_t,N_st,sze,1,N_det,0,1)
- deallocate(u_t)
-
- do k=1,N_st
- call dset_order(u_0(1,k),psi_bilinear_matrix_order_reverse,N_det)
- enddo
-
- end
-
-
- subroutine two_rdm_ab_nstates_work(big_array,dim1,dim2,dim3,dim4,u_t,N_st,sze,istart,iend,ishift,istep)
- use bitmasks
- implicit none
- BEGIN_DOC
- ! Computes the alpha/beta part of the two-body density matrix
- !
- ! Default should be 1,N_det,0,1
- END_DOC
- integer, intent(in) :: N_st,sze,istart,iend,ishift,istep
- integer, intent(in) :: dim1,dim2,dim3,dim4
- double precision, intent(inout) :: big_array(dim1,dim2,dim3,dim4,N_states)
- double precision, intent(in) :: u_t(N_st,N_det)
-
-
- PROVIDE N_int
-
- select case (N_int)
- case (1)
- call two_rdm_ab_nstates_work_1(big_array,dim1,dim2,dim3,dim4,u_t,N_st,sze,istart,iend,ishift,istep)
- case (2)
- call two_rdm_ab_nstates_work_2(big_array,dim1,dim2,dim3,dim4,u_t,N_st,sze,istart,iend,ishift,istep)
- case (3)
- call two_rdm_ab_nstates_work_3(big_array,dim1,dim2,dim3,dim4,u_t,N_st,sze,istart,iend,ishift,istep)
- case (4)
- call two_rdm_ab_nstates_work_4(big_array,dim1,dim2,dim3,dim4,u_t,N_st,sze,istart,iend,ishift,istep)
- case default
- call two_rdm_ab_nstates_work_N_int(big_array,dim1,dim2,dim3,dim4,u_t,N_st,sze,istart,iend,ishift,istep)
- end select
- end
- BEGIN_TEMPLATE
-
- subroutine two_rdm_ab_nstates_work_$N_int(big_array,dim1,dim2,dim3,dim4,u_t,N_st,sze,istart,iend,ishift,istep)
- use bitmasks
- implicit none
- integer, intent(in) :: N_st,sze,istart,iend,ishift,istep
- integer, intent(in) :: dim1,dim2,dim3,dim4
- double precision, intent(inout) :: big_array(dim1,dim2,dim3,dim4,N_states)
- double precision, intent(in) :: u_t(N_st,N_det)
-
- double precision :: hij, sij
- integer :: i,j,k,l
- integer :: k_a, k_b, l_a, l_b, m_a, m_b
- integer :: istate
- integer :: krow, kcol, krow_b, kcol_b
- integer :: lrow, lcol
- integer :: mrow, mcol
- integer(bit_kind) :: spindet($N_int)
- integer(bit_kind) :: tmp_det($N_int,2)
- integer(bit_kind) :: tmp_det2($N_int,2)
- integer(bit_kind) :: tmp_det3($N_int,2)
- integer(bit_kind), allocatable :: buffer(:,:)
- integer :: n_doubles
- integer, allocatable :: doubles(:)
- integer, allocatable :: singles_a(:)
- integer, allocatable :: singles_b(:)
- integer, allocatable :: idx(:), idx0(:)
- integer :: maxab, n_singles_a, n_singles_b, kcol_prev, nmax
- integer*8 :: k8
-
- maxab = max(N_det_alpha_unique, N_det_beta_unique)+1
- allocate(idx0(maxab))
-
- do i=1,maxab
- idx0(i) = i
- enddo
-
- ! Prepare the array of all alpha single excitations
- ! -------------------------------------------------
-
- PROVIDE N_int nthreads_davidson
-
- ! Alpha/Beta double excitations
- ! =============================
-
- allocate( buffer($N_int,maxab), &
- singles_a(maxab), &
- singles_b(maxab), &
- doubles(maxab), &
- idx(maxab))
-
- kcol_prev=-1
-
- ASSERT (iend <= N_det)
- ASSERT (istart > 0)
- ASSERT (istep > 0)
-
- do k_a=istart+ishift,iend,istep
-
- krow = psi_bilinear_matrix_rows(k_a)
- ASSERT (krow <= N_det_alpha_unique)
-
- kcol = psi_bilinear_matrix_columns(k_a)
- ASSERT (kcol <= N_det_beta_unique)
-
- tmp_det(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow)
- tmp_det(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)
-
- if (kcol /= kcol_prev) then
- call get_all_spin_singles_$N_int( &
- psi_det_beta_unique, idx0, &
- tmp_det(1,2), N_det_beta_unique, &
- singles_b, n_singles_b)
- endif
- kcol_prev = kcol
-
- ! Loop over singly excited beta columns
- ! -------------------------------------
-
- do i=1,n_singles_b
- lcol = singles_b(i)
-
- tmp_det2(1:$N_int,2) = psi_det_beta_unique(1:$N_int, lcol)
-
- l_a = psi_bilinear_matrix_columns_loc(lcol)
- ASSERT (l_a <= N_det)
-
- do j=1,psi_bilinear_matrix_columns_loc(lcol+1) - l_a
- lrow = psi_bilinear_matrix_rows(l_a)
- ASSERT (lrow <= N_det_alpha_unique)
-
- buffer(1:$N_int,j) = psi_det_alpha_unique(1:$N_int, lrow)
-
- ASSERT (l_a <= N_det)
- idx(j) = l_a
- l_a = l_a+1
- enddo
- j = j-1
-
- call get_all_spin_singles_$N_int( &
- buffer, idx, tmp_det(1,1), j, &
- singles_a, n_singles_a )
-
- ! Loop over alpha singles
- ! -----------------------
-
- do k = 1,n_singles_a
- l_a = singles_a(k)
- ASSERT (l_a <= N_det)
-
- lrow = psi_bilinear_matrix_rows(l_a)
- ASSERT (lrow <= N_det_alpha_unique)
-
- tmp_det2(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, lrow)
- !!!!!!!!!!!!!!!!!! ALPHA BETA
- do l= 1, N_states
- c_1(l) = u_t(l,l_a)
- c_2(l) = u_t(l,k_a)
- enddo
- call off_diagonal_double_to_two_rdm_ab_dm(tmp_det,tmp_det2,c_1,c_2,big_array,dim1,dim2,dim3,dim4)
- enddo
-
- enddo
-
- enddo
-
-
- do k_a=istart+ishift,iend,istep
-
-
- ! Single and double alpha excitations
- ! ===================================
-
-
- ! Initial determinant is at k_a in alpha-major representation
- ! -----------------------------------------------------------------------
-
- krow = psi_bilinear_matrix_rows(k_a)
- ASSERT (krow <= N_det_alpha_unique)
-
- kcol = psi_bilinear_matrix_columns(k_a)
- ASSERT (kcol <= N_det_beta_unique)
-
- tmp_det(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow)
- tmp_det(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)
-
- ! Initial determinant is at k_b in beta-major representation
- ! ----------------------------------------------------------------------
-
- k_b = psi_bilinear_matrix_order_transp_reverse(k_a)
-
- spindet(1:$N_int) = tmp_det(1:$N_int,1)
-
- ! Loop inside the beta column to gather all the connected alphas
- lcol = psi_bilinear_matrix_columns(k_a)
- l_a = psi_bilinear_matrix_columns_loc(lcol)
- do i=1,N_det_alpha_unique
- if (l_a > N_det) exit
- lcol = psi_bilinear_matrix_columns(l_a)
- if (lcol /= kcol) exit
- lrow = psi_bilinear_matrix_rows(l_a)
- ASSERT (lrow <= N_det_alpha_unique)
-
- buffer(1:$N_int,i) = psi_det_alpha_unique(1:$N_int, lrow)
- idx(i) = l_a
- l_a = l_a+1
- enddo
- i = i-1
-
- call get_all_spin_singles_and_doubles_$N_int( &
- buffer, idx, spindet, i, &
- singles_a, doubles, n_singles_a, n_doubles )
-
- ! Compute Hij for all alpha singles
- ! ----------------------------------
-
- tmp_det2(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)
- do i=1,n_singles_a
- l_a = singles_a(i)
- ASSERT (l_a <= N_det)
-
- lrow = psi_bilinear_matrix_rows(l_a)
- ASSERT (lrow <= N_det_alpha_unique)
-
- tmp_det2(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, lrow)
- !!!! MONO SPIN
- do l= 1, N_states
- c_1(l) = u_t(l,l_a)
- c_2(l) = u_t(l,k_a)
- enddo
- call off_diagonal_single_to_two_rdm_ab_dm(tmp_det, tmp_det2,c_1,c_2,big_array,dim1,dim2,dim3,dim4)
-
- enddo
-
-
- !! Compute Hij for all alpha doubles
- !! ----------------------------------
- !
- !do i=1,n_doubles
- ! l_a = doubles(i)
- ! ASSERT (l_a <= N_det)
-
- ! lrow = psi_bilinear_matrix_rows(l_a)
- ! ASSERT (lrow <= N_det_alpha_unique)
-
- ! call i_H_j_double_spin_erf( tmp_det(1,1), psi_det_alpha_unique(1, lrow), $N_int, hij)
- ! do l=1,N_st
- ! v_t(l,k_a) = v_t(l,k_a) + hij * u_t(l,l_a)
- ! ! same spin => sij = 0
- ! enddo
- !enddo
-
-
-
- ! Single and double beta excitations
- ! ==================================
-
-
- ! Initial determinant is at k_a in alpha-major representation
- ! -----------------------------------------------------------------------
-
- krow = psi_bilinear_matrix_rows(k_a)
- kcol = psi_bilinear_matrix_columns(k_a)
-
- tmp_det(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow)
- tmp_det(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)
-
- spindet(1:$N_int) = tmp_det(1:$N_int,2)
-
- ! Initial determinant is at k_b in beta-major representation
- ! -----------------------------------------------------------------------
-
- k_b = psi_bilinear_matrix_order_transp_reverse(k_a)
-
- ! Loop inside the alpha row to gather all the connected betas
- lrow = psi_bilinear_matrix_transp_rows(k_b)
- l_b = psi_bilinear_matrix_transp_rows_loc(lrow)
- do i=1,N_det_beta_unique
- if (l_b > N_det) exit
- lrow = psi_bilinear_matrix_transp_rows(l_b)
- if (lrow /= krow) exit
- lcol = psi_bilinear_matrix_transp_columns(l_b)
- ASSERT (lcol <= N_det_beta_unique)
-
- buffer(1:$N_int,i) = psi_det_beta_unique(1:$N_int, lcol)
- idx(i) = l_b
- l_b = l_b+1
- enddo
- i = i-1
-
- call get_all_spin_singles_and_doubles_$N_int( &
- buffer, idx, spindet, i, &
- singles_b, doubles, n_singles_b, n_doubles )
-
- ! Compute Hij for all beta singles
- ! ----------------------------------
-
- tmp_det2(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow)
- do i=1,n_singles_b
- l_b = singles_b(i)
- ASSERT (l_b <= N_det)
-
- lcol = psi_bilinear_matrix_transp_columns(l_b)
- ASSERT (lcol <= N_det_beta_unique)
-
- tmp_det2(1:$N_int,2) = psi_det_beta_unique (1:$N_int, lcol)
- l_a = psi_bilinear_matrix_transp_order(l_b)
- do l= 1, N_states
- c_1(l) = u_t(l,l_a)
- c_2(l) = u_t(l,k_a)
- enddo
- call off_diagonal_single_to_two_rdm_ab_dm(tmp_det, tmp_det2,c_1,c_2,big_array,dim1,dim2,dim3,dim4)
- ASSERT (l_a <= N_det)
- enddo
- !
- !! Compute Hij for all beta doubles
- !! ----------------------------------
- !
- !do i=1,n_doubles
- ! l_b = doubles(i)
- ! ASSERT (l_b <= N_det)
-
- ! lcol = psi_bilinear_matrix_transp_columns(l_b)
- ! ASSERT (lcol <= N_det_beta_unique)
-
- ! call i_H_j_double_spin_erf( tmp_det(1,2), psi_det_beta_unique(1, lcol), $N_int, hij)
- ! l_a = psi_bilinear_matrix_transp_order(l_b)
- ! ASSERT (l_a <= N_det)
-
- ! do l=1,N_st
- ! v_t(l,k_a) = v_t(l,k_a) + hij * u_t(l,l_a)
- ! ! same spin => sij = 0
- ! enddo
- !enddo
-
-
- ! Diagonal contribution
- ! =====================
-
-
- ! Initial determinant is at k_a in alpha-major representation
- ! -----------------------------------------------------------------------
-
- krow = psi_bilinear_matrix_rows(k_a)
- ASSERT (krow <= N_det_alpha_unique)
-
- kcol = psi_bilinear_matrix_columns(k_a)
- ASSERT (kcol <= N_det_beta_unique)
-
- tmp_det(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow)
- tmp_det(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)
-
- double precision, external :: diag_H_mat_elem_erf, diag_S_mat_elem
- double precision :: c_1(N_states),c_2(N_states)
- do l = 1, N_states
- c_1(l) = u_t(l,k_a)
- enddo
-
- call diagonal_contrib_to_two_rdm_ab_dm(tmp_det,c_1,big_array,dim1,dim2,dim3,dim4)
-
- end do
- deallocate(buffer, singles_a, singles_b, doubles, idx)
-
- end
-
- SUBST [ N_int ]
-
- 1;;
- 2;;
- 3;;
- 4;;
- N_int;;
-
- END_TEMPLATE
diff --git a/src/two_body_rdm/act_2_rdm.irp.f b/src/two_body_rdm/act_2_rdm.irp.f
new file mode 100644
index 00000000..e3265572
--- /dev/null
+++ b/src/two_body_rdm/act_2_rdm.irp.f
@@ -0,0 +1,158 @@
+
+ BEGIN_PROVIDER [double precision, act_2_rdm_ab_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb,N_states)]
+ implicit none
+ BEGIN_DOC
+! 12 12
+! 1 2 1 2 ==
+! act_2_rdm_ab_mo(i,j,k,l,istate) = STATE SPECIFIC physicist notation for 2RDM of alpha/beta electrons
+!
+!
+!
+! WHERE ALL ORBITALS (i,j,k,l) BELONGS TO AN ACTIVE SPACE DEFINED BY "list_act"
+!
+! THE NORMALIZATION (i.e. sum of diagonal elements) IS SET TO N_{\alpha}^{act} * N_{\beta}^{act}
+!
+! !!!!! WARNING !!!!! ALL SLATER DETERMINANTS IN PSI_DET MUST BELONG TO AN ACTIVE SPACE DEFINED BY "list_act"
+!
+! !!!!! WARNING !!!!! For efficiency reasons, electron 1 is alpha, electron 2 is beta
+!
+! act_2_rdm_ab_mo(i,j,k,l,istate) = i:alpha, j:beta, j:alpha, l:beta
+!
+! Therefore you don't necessary have symmetry between electron 1 and 2
+ END_DOC
+ integer :: ispin
+ double precision :: wall_1, wall_2
+ ! condition for alpha/beta spin
+ print*,''
+ print*,'Providing act_2_rdm_ab_mo '
+ ispin = 3
+ act_2_rdm_ab_mo = 0.d0
+ provide mo_two_e_integrals_in_map
+ call wall_time(wall_1)
+ if(read_two_body_rdm_ab)then
+ print*,'Reading act_2_rdm_ab_mo from disk ...'
+ call ezfio_get_two_body_rdm_two_rdm_ab_disk(act_2_rdm_ab_mo)
+ else
+ call orb_range_2_rdm_openmp(act_2_rdm_ab_mo,n_act_orb,n_act_orb,list_act,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
+ endif
+ if(write_two_body_rdm_ab)then
+ print*,'Writing act_2_rdm_ab_mo on disk ...'
+ call ezfio_set_two_body_rdm_two_rdm_ab_disk(act_2_rdm_ab_mo)
+ call ezfio_set_two_body_rdm_io_two_body_rdm_ab("Read")
+ endif
+ call wall_time(wall_2)
+ print*,'Wall time to provide act_2_rdm_ab_mo',wall_2 - wall_1
+ END_PROVIDER
+
+
+ BEGIN_PROVIDER [double precision, act_2_rdm_aa_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb,N_states)]
+ implicit none
+ BEGIN_DOC
+! act_2_rdm_aa_mo(i,j,k,l,istate) = STATE SPECIFIC physicist notation for 2RDM of ALPHA/ALPHA electrons
+!
+!
+!
+! WHERE ALL ORBITALS (i,j,k,l) BELONGS TO AN ACTIVE SPACE DEFINED BY "list_act"
+!
+! THE NORMALIZATION (i.e. sum of diagonal elements) IS SET TO N_{\alpha}^{act} * (N_{\alpha}^{act} - 1)/2
+!
+! !!!!! WARNING !!!!! ALL SLATER DETERMINANTS IN PSI_DET MUST BELONG TO AN ACTIVE SPACE DEFINED BY "list_act"
+ END_DOC
+ integer :: ispin
+ double precision :: wall_1, wall_2
+ ! condition for alpha/beta spin
+ print*,''
+ print*,'Providing act_2_rdm_aa_mo '
+ ispin = 1
+ act_2_rdm_aa_mo = 0.d0
+ call wall_time(wall_1)
+ if(read_two_body_rdm_aa)then
+ print*,'Reading act_2_rdm_aa_mo from disk ...'
+ call ezfio_get_two_body_rdm_two_rdm_aa_disk(act_2_rdm_aa_mo)
+ else
+ call orb_range_2_rdm_openmp(act_2_rdm_aa_mo,n_act_orb,n_act_orb,list_act,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
+ endif
+ if(write_two_body_rdm_aa)then
+ print*,'Writing act_2_rdm_aa_mo on disk ...'
+ call ezfio_set_two_body_rdm_two_rdm_aa_disk(act_2_rdm_aa_mo)
+ call ezfio_set_two_body_rdm_io_two_body_rdm_aa("Read")
+ endif
+
+ call wall_time(wall_2)
+ print*,'Wall time to provide act_2_rdm_aa_mo',wall_2 - wall_1
+ END_PROVIDER
+
+
+ BEGIN_PROVIDER [double precision, act_2_rdm_bb_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb,N_states)]
+ implicit none
+ BEGIN_DOC
+! act_2_rdm_bb_mo(i,j,k,l,istate) = STATE SPECIFIC physicist notation for 2RDM of BETA/BETA electrons
+!
+!
+!
+! WHERE ALL ORBITALS (i,j,k,l) BELONGS TO AN ACTIVE SPACE DEFINED BY "list_act"
+!
+! THE NORMALIZATION (i.e. sum of diagonal elements) IS SET TO N_{\beta}^{act} * (N_{\beta}^{act} - 1)/2
+!
+! !!!!! WARNING !!!!! ALL SLATER DETERMINANTS IN PSI_DET MUST BELONG TO AN ACTIVE SPACE DEFINED BY "list_act"
+ END_DOC
+ integer :: ispin
+ double precision :: wall_1, wall_2
+ ! condition for beta/beta spin
+ print*,''
+ print*,'Providing act_2_rdm_bb_mo '
+ ispin = 2
+ act_2_rdm_bb_mo = 0.d0
+ call wall_time(wall_1)
+ if(read_two_body_rdm_bb)then
+ print*,'Reading act_2_rdm_bb_mo from disk ...'
+ call ezfio_get_two_body_rdm_two_rdm_bb_disk(act_2_rdm_bb_mo)
+ else
+ call orb_range_2_rdm_openmp(act_2_rdm_bb_mo,n_act_orb,n_act_orb,list_act,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
+ endif
+ if(write_two_body_rdm_bb)then
+ print*,'Writing act_2_rdm_bb_mo on disk ...'
+ call ezfio_set_two_body_rdm_two_rdm_bb_disk(act_2_rdm_bb_mo)
+ call ezfio_set_two_body_rdm_io_two_body_rdm_bb("Read")
+ endif
+
+ call wall_time(wall_2)
+ print*,'Wall time to provide act_2_rdm_bb_mo',wall_2 - wall_1
+ END_PROVIDER
+
+ BEGIN_PROVIDER [double precision, act_2_rdm_spin_trace_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb,N_states)]
+ implicit none
+ BEGIN_DOC
+! act_2_rdm_spin_trace_mo(i,j,k,l,istate) = STATE SPECIFIC physicist notation for 2RDM
+!
+! \sum_{\sigma,\sigma'}
+!
+! WHERE ALL ORBITALS (i,j,k,l) BELONGS TO AN ACTIVE SPACE DEFINED BY "list_act"
+!
+! THE NORMALIZATION (i.e. sum of diagonal elements) IS SET TO N_{elec}^{act} * (N_{elec}^{act} - 1)/2
+!
+! !!!!! WARNING !!!!! ALL SLATER DETERMINANTS IN PSI_DET MUST BELONG TO AN ACTIVE SPACE DEFINED BY "list_act"
+ END_DOC
+ integer :: ispin
+ double precision :: wall_1, wall_2
+ ! condition for beta/beta spin
+ print*,''
+ print*,'Providing act_2_rdm_spin_trace_mo '
+ ispin = 4
+ act_2_rdm_spin_trace_mo = 0.d0
+ call wall_time(wall_1)
+ if(read_two_body_rdm_spin_trace)then
+ print*,'Reading act_2_rdm_spin_trace_mo from disk ...'
+ call ezfio_get_two_body_rdm_two_rdm_spin_trace_disk(act_2_rdm_spin_trace_mo)
+ else
+ call orb_range_2_rdm_openmp(act_2_rdm_spin_trace_mo,n_act_orb,n_act_orb,list_act,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
+ endif
+ if(write_two_body_rdm_spin_trace)then
+ print*,'Writing act_2_rdm_spin_trace_mo on disk ...'
+ call ezfio_set_two_body_rdm_two_rdm_spin_trace_disk(act_2_rdm_spin_trace_mo)
+ call ezfio_set_two_body_rdm_io_two_body_rdm_spin_trace("Read")
+ endif
+
+ call wall_time(wall_2)
+ print*,'Wall time to provide act_2_rdm_spin_trace_mo',wall_2 - wall_1
+ END_PROVIDER
diff --git a/src/two_body_rdm/all_2rdm_routines.irp.f b/src/two_body_rdm/all_2rdm_routines.irp.f
deleted file mode 100644
index fa036e6a..00000000
--- a/src/two_body_rdm/all_2rdm_routines.irp.f
+++ /dev/null
@@ -1,442 +0,0 @@
-subroutine all_two_rdm_dm_nstates(big_array_aa,big_array_bb,big_array_ab,dim1,dim2,dim3,dim4,u_0,N_st,sze)
- use bitmasks
- implicit none
- BEGIN_DOC
- ! Computes the alpha/alpha, beta/beta and alpha/beta part of the two-body density matrix IN CHEMIST NOTATIONS
- !
- ! Assumes that the determinants are in psi_det
- !
- ! istart, iend, ishift, istep are used in ZMQ parallelization.
- END_DOC
- integer, intent(in) :: N_st,sze
- integer, intent(in) :: dim1,dim2,dim3,dim4
- double precision, intent(inout) :: big_array_aa(dim1,dim2,dim3,dim4,N_states)
- double precision, intent(inout) :: big_array_bb(dim1,dim2,dim3,dim4,N_states)
- double precision, intent(inout) :: big_array_ab(dim1,dim2,dim3,dim4,N_states)
- double precision, intent(inout) :: u_0(sze,N_st)
- integer :: k
- double precision, allocatable :: u_t(:,:)
- !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: u_t
- allocate(u_t(N_st,N_det))
- do k=1,N_st
- call dset_order(u_0(1,k),psi_bilinear_matrix_order,N_det)
- enddo
- call dtranspose( &
- u_0, &
- size(u_0, 1), &
- u_t, &
- size(u_t, 1), &
- N_det, N_st)
-
- call all_two_rdm_dm_nstates_work(big_array_aa,big_array_bb,big_array_ab,dim1,dim2,dim3,dim4,u_t,N_st,sze,1,N_det,0,1)
- deallocate(u_t)
-
- do k=1,N_st
- call dset_order(u_0(1,k),psi_bilinear_matrix_order_reverse,N_det)
- enddo
-
-end
-
-
-subroutine all_two_rdm_dm_nstates_work(big_array_aa,big_array_bb,big_array_ab,dim1,dim2,dim3,dim4,u_t,N_st,sze,istart,iend,ishift,istep)
- use bitmasks
- implicit none
- BEGIN_DOC
- ! Computes two-rdm
- !
- ! Default should be 1,N_det,0,1
- END_DOC
- integer, intent(in) :: N_st,sze,istart,iend,ishift,istep
- integer, intent(in) :: dim1,dim2,dim3,dim4
- double precision, intent(inout) :: big_array_aa(dim1,dim2,dim3,dim4,N_states)
- double precision, intent(inout) :: big_array_bb(dim1,dim2,dim3,dim4,N_states)
- double precision, intent(inout) :: big_array_ab(dim1,dim2,dim3,dim4,N_states)
- double precision, intent(in) :: u_t(N_st,N_det)
-
-
- PROVIDE N_int
-
- select case (N_int)
- case (1)
- call all_two_rdm_dm_nstates_work_1(big_array_aa,big_array_bb,big_array_ab,dim1,dim2,dim3,dim4,u_t,N_st,sze,istart,iend,ishift,istep)
- case (2)
- call all_two_rdm_dm_nstates_work_2(big_array_aa,big_array_bb,big_array_ab,dim1,dim2,dim3,dim4,u_t,N_st,sze,istart,iend,ishift,istep)
- case (3)
- call all_two_rdm_dm_nstates_work_3(big_array_aa,big_array_bb,big_array_ab,dim1,dim2,dim3,dim4,u_t,N_st,sze,istart,iend,ishift,istep)
- case (4)
- call all_two_rdm_dm_nstates_work_4(big_array_aa,big_array_bb,big_array_ab,dim1,dim2,dim3,dim4,u_t,N_st,sze,istart,iend,ishift,istep)
- case default
- call all_two_rdm_dm_nstates_work_N_int(big_array_aa,big_array_bb,big_array_ab,dim1,dim2,dim3,dim4,u_t,N_st,sze,istart,iend,ishift,istep)
- end select
-end
-
- BEGIN_TEMPLATE
-
-subroutine all_two_rdm_dm_nstates_work_$N_int(big_array_aa,big_array_bb,big_array_ab,dim1,dim2,dim3,dim4,u_t,N_st,sze,istart,iend,ishift,istep)
- use bitmasks
- implicit none
- BEGIN_DOC
- ! Computes $v_t = H | u_t \\rangle$ and $s_t = S^2 | u_t \\rangle$
- !
- ! Default should be 1,N_det,0,1
- END_DOC
- integer, intent(in) :: N_st,sze,istart,iend,ishift,istep
- double precision, intent(in) :: u_t(N_st,N_det)
- integer, intent(in) :: dim1,dim2,dim3,dim4
- double precision, intent(inout) :: big_array_aa(dim1,dim2,dim3,dim4,N_states)
- double precision, intent(inout) :: big_array_bb(dim1,dim2,dim3,dim4,N_states)
- double precision, intent(inout) :: big_array_ab(dim1,dim2,dim3,dim4,N_states)
-
- integer :: i,j,k,l
- integer :: k_a, k_b, l_a, l_b, m_a, m_b
- integer :: istate
- integer :: krow, kcol, krow_b, kcol_b
- integer :: lrow, lcol
- integer :: mrow, mcol
- integer(bit_kind) :: spindet($N_int)
- integer(bit_kind) :: tmp_det($N_int,2)
- integer(bit_kind) :: tmp_det2($N_int,2)
- integer(bit_kind) :: tmp_det3($N_int,2)
- integer(bit_kind), allocatable :: buffer(:,:)
- integer :: n_doubles
- integer, allocatable :: doubles(:)
- integer, allocatable :: singles_a(:)
- integer, allocatable :: singles_b(:)
- integer, allocatable :: idx(:), idx0(:)
- integer :: maxab, n_singles_a, n_singles_b, kcol_prev
- integer*8 :: k8
-
- maxab = max(N_det_alpha_unique, N_det_beta_unique)+1
- allocate(idx0(maxab))
-
- do i=1,maxab
- idx0(i) = i
- enddo
-
- ! Prepare the array of all alpha single excitations
- ! -------------------------------------------------
-
- PROVIDE N_int nthreads_davidson
- !!$OMP PARALLEL DEFAULT(NONE) NUM_THREADS(nthreads_davidson) &
- ! !$OMP SHARED(psi_bilinear_matrix_rows, N_det, &
- ! !$OMP psi_bilinear_matrix_columns, &
- ! !$OMP psi_det_alpha_unique, psi_det_beta_unique,&
- ! !$OMP n_det_alpha_unique, n_det_beta_unique, N_int,&
- ! !$OMP psi_bilinear_matrix_transp_rows, &
- ! !$OMP psi_bilinear_matrix_transp_columns, &
- ! !$OMP psi_bilinear_matrix_transp_order, N_st, &
- ! !$OMP psi_bilinear_matrix_order_transp_reverse, &
- ! !$OMP psi_bilinear_matrix_columns_loc, &
- ! !$OMP psi_bilinear_matrix_transp_rows_loc, &
- ! !$OMP istart, iend, istep, irp_here, v_t, s_t, &
- ! !$OMP ishift, idx0, u_t, maxab) &
- ! !$OMP PRIVATE(krow, kcol, tmp_det, spindet, k_a, k_b, i,&
- ! !$OMP lcol, lrow, l_a, l_b, &
- ! !$OMP buffer, doubles, n_doubles, &
- ! !$OMP tmp_det2, idx, l, kcol_prev, &
- ! !$OMP singles_a, n_singles_a, singles_b, &
- ! !$OMP n_singles_b, k8)
-
- ! Alpha/Beta double excitations
- ! =============================
-
- allocate( buffer($N_int,maxab), &
- singles_a(maxab), &
- singles_b(maxab), &
- doubles(maxab), &
- idx(maxab))
-
- kcol_prev=-1
-
- ASSERT (iend <= N_det)
- ASSERT (istart > 0)
- ASSERT (istep > 0)
-
- !!$OMP DO SCHEDULE(dynamic,64)
- do k_a=istart+ishift,iend,istep
-
- krow = psi_bilinear_matrix_rows(k_a)
- ASSERT (krow <= N_det_alpha_unique)
-
- kcol = psi_bilinear_matrix_columns(k_a)
- ASSERT (kcol <= N_det_beta_unique)
-
- tmp_det(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow)
- tmp_det(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)
-
- if (kcol /= kcol_prev) then
- call get_all_spin_singles_$N_int( &
- psi_det_beta_unique, idx0, &
- tmp_det(1,2), N_det_beta_unique, &
- singles_b, n_singles_b)
- endif
- kcol_prev = kcol
-
- ! Loop over singly excited beta columns
- ! -------------------------------------
-
- do i=1,n_singles_b
- lcol = singles_b(i)
-
- tmp_det2(1:$N_int,2) = psi_det_beta_unique(1:$N_int, lcol)
-
- l_a = psi_bilinear_matrix_columns_loc(lcol)
- ASSERT (l_a <= N_det)
-
- do j=1,psi_bilinear_matrix_columns_loc(lcol+1) - l_a
- lrow = psi_bilinear_matrix_rows(l_a)
- ASSERT (lrow <= N_det_alpha_unique)
-
- buffer(1:$N_int,j) = psi_det_alpha_unique(1:$N_int, lrow)
-
- ASSERT (l_a <= N_det)
- idx(j) = l_a
- l_a = l_a+1
- enddo
- j = j-1
-
- call get_all_spin_singles_$N_int( &
- buffer, idx, tmp_det(1,1), j, &
- singles_a, n_singles_a )
-
- ! Loop over alpha singles
- ! -----------------------
-
- do k = 1,n_singles_a
- l_a = singles_a(k)
- ASSERT (l_a <= N_det)
-
- lrow = psi_bilinear_matrix_rows(l_a)
- ASSERT (lrow <= N_det_alpha_unique)
-
- tmp_det2(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, lrow)
- !call i_H_j_double_alpha_beta(tmp_det,tmp_det2,$N_int,hij)
- do l= 1, N_states
- c_1(l) = u_t(l,l_a)
- c_2(l) = u_t(l,k_a)
- enddo
- call off_diagonal_double_to_two_rdm_ab_dm(tmp_det,tmp_det2,c_1,c_2,big_array_ab,dim1,dim2,dim3,dim4)
- enddo
-
- enddo
-
- enddo
- ! !$OMP END DO
-
- ! !$OMP DO SCHEDULE(dynamic,64)
- do k_a=istart+ishift,iend,istep
-
-
- ! Single and double alpha exitations
- ! ===================================
-
-
- ! Initial determinant is at k_a in alpha-major representation
- ! -----------------------------------------------------------------------
-
- krow = psi_bilinear_matrix_rows(k_a)
- ASSERT (krow <= N_det_alpha_unique)
-
- kcol = psi_bilinear_matrix_columns(k_a)
- ASSERT (kcol <= N_det_beta_unique)
-
- tmp_det(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow)
- tmp_det(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)
-
- ! Initial determinant is at k_b in beta-major representation
- ! ----------------------------------------------------------------------
-
- k_b = psi_bilinear_matrix_order_transp_reverse(k_a)
- ASSERT (k_b <= N_det)
-
- spindet(1:$N_int) = tmp_det(1:$N_int,1)
-
- ! Loop inside the beta column to gather all the connected alphas
- lcol = psi_bilinear_matrix_columns(k_a)
- l_a = psi_bilinear_matrix_columns_loc(lcol)
- do i=1,N_det_alpha_unique
- if (l_a > N_det) exit
- lcol = psi_bilinear_matrix_columns(l_a)
- if (lcol /= kcol) exit
- lrow = psi_bilinear_matrix_rows(l_a)
- ASSERT (lrow <= N_det_alpha_unique)
-
- buffer(1:$N_int,i) = psi_det_alpha_unique(1:$N_int, lrow)
- idx(i) = l_a
- l_a = l_a+1
- enddo
- i = i-1
-
- call get_all_spin_singles_and_doubles_$N_int( &
- buffer, idx, spindet, i, &
- singles_a, doubles, n_singles_a, n_doubles )
-
- ! Compute Hij for all alpha singles
- ! ----------------------------------
-
- tmp_det2(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)
- do i=1,n_singles_a
- l_a = singles_a(i)
- ASSERT (l_a <= N_det)
-
- lrow = psi_bilinear_matrix_rows(l_a)
- ASSERT (lrow <= N_det_alpha_unique)
-
- tmp_det2(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, lrow)
- do l= 1, N_states
- c_1(l) = u_t(l,l_a)
- c_2(l) = u_t(l,k_a)
- enddo
- ! increment the alpha/beta part for single excitations
- call off_diagonal_single_to_two_rdm_ab_dm(tmp_det, tmp_det2,c_1,c_2,big_array_ab,dim1,dim2,dim3,dim4)
- ! increment the alpha/alpha part for single excitations
- call off_diagonal_single_to_two_rdm_aa_dm(tmp_det,tmp_det2,c_1,c_2,big_array_aa,dim1,dim2,dim3,dim4)
-
- enddo
-
-
- ! Compute Hij for all alpha doubles
- ! ----------------------------------
-
- do i=1,n_doubles
- l_a = doubles(i)
- ASSERT (l_a <= N_det)
-
- lrow = psi_bilinear_matrix_rows(l_a)
- ASSERT (lrow <= N_det_alpha_unique)
-
- do l= 1, N_states
- c_1(l) = u_t(l,l_a)
- c_2(l) = u_t(l,k_a)
- enddo
- call off_diagonal_double_to_two_rdm_aa_dm(tmp_det(1,1),psi_det_alpha_unique(1, lrow),c_1,c_2,big_array_aa,dim1,dim2,dim3,dim4)
- enddo
-
-
- ! Single and double beta excitations
- ! ==================================
-
-
- ! Initial determinant is at k_a in alpha-major representation
- ! -----------------------------------------------------------------------
-
- krow = psi_bilinear_matrix_rows(k_a)
- kcol = psi_bilinear_matrix_columns(k_a)
-
- tmp_det(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow)
- tmp_det(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)
-
- spindet(1:$N_int) = tmp_det(1:$N_int,2)
-
- ! Initial determinant is at k_b in beta-major representation
- ! -----------------------------------------------------------------------
-
- k_b = psi_bilinear_matrix_order_transp_reverse(k_a)
- ASSERT (k_b <= N_det)
-
- ! Loop inside the alpha row to gather all the connected betas
- lrow = psi_bilinear_matrix_transp_rows(k_b)
- l_b = psi_bilinear_matrix_transp_rows_loc(lrow)
- do i=1,N_det_beta_unique
- if (l_b > N_det) exit
- lrow = psi_bilinear_matrix_transp_rows(l_b)
- if (lrow /= krow) exit
- lcol = psi_bilinear_matrix_transp_columns(l_b)
- ASSERT (lcol <= N_det_beta_unique)
-
- buffer(1:$N_int,i) = psi_det_beta_unique(1:$N_int, lcol)
- idx(i) = l_b
- l_b = l_b+1
- enddo
- i = i-1
-
- call get_all_spin_singles_and_doubles_$N_int( &
- buffer, idx, spindet, i, &
- singles_b, doubles, n_singles_b, n_doubles )
-
- ! Compute Hij for all beta singles
- ! ----------------------------------
-
- tmp_det2(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow)
- do i=1,n_singles_b
- l_b = singles_b(i)
- ASSERT (l_b <= N_det)
-
- lcol = psi_bilinear_matrix_transp_columns(l_b)
- ASSERT (lcol <= N_det_beta_unique)
-
- tmp_det2(1:$N_int,2) = psi_det_beta_unique (1:$N_int, lcol)
- l_a = psi_bilinear_matrix_transp_order(l_b)
- do l= 1, N_states
- c_1(l) = u_t(l,l_a)
- c_2(l) = u_t(l,k_a)
- enddo
- ! increment the alpha/beta part for single excitations
- call off_diagonal_single_to_two_rdm_ab_dm(tmp_det, tmp_det2,c_1,c_2,big_array_ab,dim1,dim2,dim3,dim4)
- ! increment the beta /beta part for single excitations
- call off_diagonal_single_to_two_rdm_bb_dm(tmp_det, tmp_det2,c_1,c_2,big_array_bb,dim1,dim2,dim3,dim4)
- enddo
-
- ! Compute Hij for all beta doubles
- ! ----------------------------------
-
- do i=1,n_doubles
- l_b = doubles(i)
- ASSERT (l_b <= N_det)
-
- lcol = psi_bilinear_matrix_transp_columns(l_b)
- ASSERT (lcol <= N_det_beta_unique)
-
- l_a = psi_bilinear_matrix_transp_order(l_b)
- do l= 1, N_states
- c_1(l) = u_t(l,l_a)
- c_2(l) = u_t(l,k_a)
- enddo
- call off_diagonal_double_to_two_rdm_bb_dm(tmp_det(1,2),psi_det_beta_unique(1, lcol),c_1,c_2,big_array_bb,dim1,dim2,dim3,dim4)
- ASSERT (l_a <= N_det)
-
- enddo
-
-
- ! Diagonal contribution
- ! =====================
-
-
- ! Initial determinant is at k_a in alpha-major representation
- ! -----------------------------------------------------------------------
-
- krow = psi_bilinear_matrix_rows(k_a)
- ASSERT (krow <= N_det_alpha_unique)
-
- kcol = psi_bilinear_matrix_columns(k_a)
- ASSERT (kcol <= N_det_beta_unique)
-
- tmp_det(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow)
- tmp_det(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)
-
- double precision, external :: diag_wee_mat_elem, diag_S_mat_elem
-
- double precision :: c_1(N_states),c_2(N_states)
- do l = 1, N_states
- c_1(l) = u_t(l,k_a)
- enddo
-
- call diagonal_contrib_to_all_two_rdm_dm(tmp_det,c_1,big_array_aa,big_array_bb,big_array_ab,dim1,dim2,dim3,dim4)
-
- end do
- !!$OMP END DO
- deallocate(buffer, singles_a, singles_b, doubles, idx)
- !!$OMP END PARALLEL
-
-end
-
- SUBST [ N_int ]
-
- 1;;
- 2;;
- 3;;
- 4;;
- N_int;;
-
- END_TEMPLATE
-
diff --git a/src/two_body_rdm/all_states_2_rdm.irp.f b/src/two_body_rdm/all_states_2_rdm.irp.f
deleted file mode 100644
index bc503223..00000000
--- a/src/two_body_rdm/all_states_2_rdm.irp.f
+++ /dev/null
@@ -1,83 +0,0 @@
-
-
-
- BEGIN_PROVIDER [double precision, all_states_act_two_rdm_alpha_alpha_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb,N_states)]
- implicit none
- double precision, allocatable :: state_weights(:)
- BEGIN_DOC
-! all_states_act_two_rdm_alpha_alpha_mo(i,j,k,l) = state average physicist two-body rdm restricted to the ACTIVE indices for alpha-alpha electron pairs
-! =
- END_DOC
- allocate(state_weights(N_states))
- state_weights = 1.d0/dble(N_states)
- integer :: ispin
- ! condition for alpha/beta spin
- ispin = 1
- all_states_act_two_rdm_alpha_alpha_mo = 0.D0
- call orb_range_all_states_two_rdm(all_states_act_two_rdm_alpha_alpha_mo,n_act_orb,n_act_orb,list_act,list_act_reverse,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
-
- END_PROVIDER
-
- BEGIN_PROVIDER [double precision, all_states_act_two_rdm_beta_beta_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb,N_states)]
- implicit none
- double precision, allocatable :: state_weights(:)
- BEGIN_DOC
-! all_states_act_two_rdm_beta_beta_mo(i,j,k,l) = state average physicist two-body rdm restricted to the ACTIVE indices for beta-beta electron pairs
-! =
- END_DOC
- allocate(state_weights(N_states))
- state_weights = 1.d0/dble(N_states)
- integer :: ispin
- ! condition for alpha/beta spin
- ispin = 2
- all_states_act_two_rdm_beta_beta_mo = 0.d0
- call orb_range_all_states_two_rdm(all_states_act_two_rdm_beta_beta_mo,n_act_orb,n_act_orb,list_act,list_act_reverse,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
-
- END_PROVIDER
-
- BEGIN_PROVIDER [double precision, all_states_act_two_rdm_alpha_beta_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb,N_states)]
- implicit none
- double precision, allocatable :: state_weights(:)
- BEGIN_DOC
-! all_states_act_two_rdm_alpha_beta_mo(i,j,k,l) = state average physicist two-body rdm restricted to the ACTIVE indices for alpha-beta electron pairs
-! =
- END_DOC
- allocate(state_weights(N_states))
- state_weights = 1.d0/dble(N_states)
- integer :: ispin
- ! condition for alpha/beta spin
- print*,''
- print*,''
- print*,''
- print*,'providint all_states_act_two_rdm_alpha_beta_mo '
- ispin = 3
- print*,'ispin = ',ispin
- all_states_act_two_rdm_alpha_beta_mo = 0.d0
- call orb_range_all_states_two_rdm(all_states_act_two_rdm_alpha_beta_mo,n_act_orb,n_act_orb,list_act,list_act_reverse,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
-
- END_PROVIDER
-
-
- BEGIN_PROVIDER [double precision, all_states_act_two_rdm_spin_trace_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb,N_states)]
- implicit none
- BEGIN_DOC
-! all_states_act_two_rdm_spin_trace_mo(i,j,k,l) = state average physicist spin trace two-body rdm restricted to the ACTIVE indices
-! The active part of the two-electron energy can be computed as:
-!
-! \sum_{i,j,k,l = 1, n_act_orb} all_states_act_two_rdm_spin_trace_mo(i,j,k,l) * < ii jj | kk ll >
-!
-! with ii = list_act(i), jj = list_act(j), kk = list_act(k), ll = list_act(l)
- END_DOC
- double precision, allocatable :: state_weights(:)
- allocate(state_weights(N_states))
- state_weights = 1.d0/dble(N_states)
- integer :: ispin
- ! condition for alpha/beta spin
- ispin = 4
- all_states_act_two_rdm_spin_trace_mo = 0.d0
- integer :: i
-
- call orb_range_all_states_two_rdm(all_states_act_two_rdm_spin_trace_mo,n_act_orb,n_act_orb,list_act,list_act_reverse,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
-
- END_PROVIDER
-
diff --git a/src/two_body_rdm/all_states_routines.irp.f b/src/two_body_rdm/all_states_routines.irp.f
deleted file mode 100644
index 8f40f32a..00000000
--- a/src/two_body_rdm/all_states_routines.irp.f
+++ /dev/null
@@ -1,495 +0,0 @@
-subroutine orb_range_all_states_two_rdm(big_array,dim1,norb,list_orb,list_orb_reverse,ispin,u_0,N_st,sze)
- use bitmasks
- implicit none
- BEGIN_DOC
- ! if ispin == 1 :: alpha/alpha 2rdm
- ! == 2 :: beta /beta 2rdm
- ! == 3 :: alpha/beta 2rdm
- ! == 4 :: spin traced 2rdm :: aa + bb + 0.5 (ab + ba))
- !
- ! Assumes that the determinants are in psi_det
- !
- ! istart, iend, ishift, istep are used in ZMQ parallelization.
- END_DOC
- integer, intent(in) :: N_st,sze
- integer, intent(in) :: dim1,norb,list_orb(norb),ispin
- integer, intent(in) :: list_orb_reverse(mo_num)
- double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1,N_st)
- double precision, intent(in) :: u_0(sze,N_st)
-
- integer :: k
- double precision, allocatable :: u_t(:,:)
- !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: u_t
- allocate(u_t(N_st,N_det))
- do k=1,N_st
- call dset_order(u_0(1,k),psi_bilinear_matrix_order,N_det)
- enddo
- call dtranspose( &
- u_0, &
- size(u_0, 1), &
- u_t, &
- size(u_t, 1), &
- N_det, N_st)
-
- call orb_range_all_states_two_rdm_work(big_array,dim1,norb,list_orb,list_orb_reverse,ispin,u_t,N_st,sze,1,N_det,0,1)
- deallocate(u_t)
-
- do k=1,N_st
- call dset_order(u_0(1,k),psi_bilinear_matrix_order_reverse,N_det)
- enddo
-
-end
-
-subroutine orb_range_all_states_two_rdm_work(big_array,dim1,norb,list_orb,list_orb_reverse,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
- use bitmasks
- implicit none
- BEGIN_DOC
- ! Computes two-rdm
- !
- ! Default should be 1,N_det,0,1
- END_DOC
- integer, intent(in) :: N_st,sze,istart,iend,ishift,istep
- integer, intent(in) :: dim1,norb,list_orb(norb),ispin
- integer, intent(in) :: list_orb_reverse(mo_num)
- double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1,N_st)
- double precision, intent(in) :: u_t(N_st,N_det)
-
- integer :: k
-
- PROVIDE N_int
-
- select case (N_int)
- case (1)
- call orb_range_all_states_two_rdm_work_1(big_array,dim1,norb,list_orb,list_orb_reverse,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
- case (2)
- call orb_range_all_states_two_rdm_work_2(big_array,dim1,norb,list_orb,list_orb_reverse,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
- case (3)
- call orb_range_all_states_two_rdm_work_3(big_array,dim1,norb,list_orb,list_orb_reverse,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
- case (4)
- call orb_range_all_states_two_rdm_work_4(big_array,dim1,norb,list_orb,list_orb_reverse,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
- case default
- call orb_range_all_states_two_rdm_work_N_int(big_array,dim1,norb,list_orb,list_orb_reverse,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
- end select
-end
-
-
-
-
- BEGIN_TEMPLATE
-subroutine orb_range_all_states_two_rdm_work_$N_int(big_array,dim1,norb,list_orb,list_orb_reverse,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
- use bitmasks
- implicit none
- BEGIN_DOC
- ! Computes the two rdm for the N_st vectors |u_t>
- ! if ispin == 1 :: alpha/alpha 2rdm
- ! == 2 :: beta /beta 2rdm
- ! == 3 :: alpha/beta 2rdm
- ! == 4 :: spin traced 2rdm :: aa + bb + 0.5 (ab + ba))
- ! The 2rdm will be computed only on the list of orbitals list_orb, which contains norb
- ! Default should be 1,N_det,0,1 for istart,iend,ishift,istep
- END_DOC
- integer, intent(in) :: N_st,sze,istart,iend,ishift,istep
- double precision, intent(in) :: u_t(N_st,N_det)
- integer, intent(in) :: dim1,norb,list_orb(norb),ispin
- integer, intent(in) :: list_orb_reverse(mo_num)
- double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1,N_st)
-
- integer :: i,j,k,l
- integer :: k_a, k_b, l_a, l_b, m_a, m_b
- integer :: istate
- integer :: krow, kcol, krow_b, kcol_b
- integer :: lrow, lcol
- integer :: mrow, mcol
- integer(bit_kind) :: spindet($N_int)
- integer(bit_kind) :: tmp_det($N_int,2)
- integer(bit_kind) :: tmp_det2($N_int,2)
- integer(bit_kind) :: tmp_det3($N_int,2)
- integer(bit_kind), allocatable :: buffer(:,:)
- integer :: n_doubles
- integer, allocatable :: doubles(:)
- integer, allocatable :: singles_a(:)
- integer, allocatable :: singles_b(:)
- integer, allocatable :: idx(:), idx0(:)
- integer :: maxab, n_singles_a, n_singles_b, kcol_prev
- integer*8 :: k8
- double precision,allocatable :: c_contrib(:)
-
- logical :: alpha_alpha,beta_beta,alpha_beta,spin_trace
- integer(bit_kind) :: orb_bitmask($N_int)
- alpha_alpha = .False.
- beta_beta = .False.
- alpha_beta = .False.
- spin_trace = .False.
- if( ispin == 1)then
- alpha_alpha = .True.
- else if(ispin == 2)then
- beta_beta = .True.
- else if(ispin == 3)then
- alpha_beta = .True.
- else if(ispin == 4)then
- spin_trace = .True.
- else
- print*,'Wrong parameter for ispin in general_two_rdm_dm_nstates_work'
- print*,'ispin = ',ispin
- stop
- endif
-
- PROVIDE N_int
-
- call list_to_bitstring( orb_bitmask, list_orb, norb, N_int)
-
- maxab = max(N_det_alpha_unique, N_det_beta_unique)+1
- allocate(idx0(maxab))
-
- do i=1,maxab
- idx0(i) = i
- enddo
-
- ! Prepare the array of all alpha single excitations
- ! -------------------------------------------------
-
- PROVIDE N_int nthreads_davidson
- !!$OMP PARALLEL DEFAULT(NONE) NUM_THREADS(nthreads_davidson) &
- ! !$OMP SHARED(psi_bilinear_matrix_rows, N_det, &
- ! !$OMP psi_bilinear_matrix_columns, &
- ! !$OMP psi_det_alpha_unique, psi_det_beta_unique,&
- ! !$OMP n_det_alpha_unique, n_det_beta_unique, N_int,&
- ! !$OMP psi_bilinear_matrix_transp_rows, &
- ! !$OMP psi_bilinear_matrix_transp_columns, &
- ! !$OMP psi_bilinear_matrix_transp_order, N_st, &
- ! !$OMP psi_bilinear_matrix_order_transp_reverse, &
- ! !$OMP psi_bilinear_matrix_columns_loc, &
- ! !$OMP psi_bilinear_matrix_transp_rows_loc, &
- ! !$OMP istart, iend, istep, irp_here, v_t, s_t, &
- ! !$OMP ishift, idx0, u_t, maxab) &
- ! !$OMP PRIVATE(krow, kcol, tmp_det, spindet, k_a, k_b, i,&
- ! !$OMP lcol, lrow, l_a, l_b, &
- ! !$OMP buffer, doubles, n_doubles, &
- ! !$OMP tmp_det2, idx, l, kcol_prev, &
- ! !$OMP singles_a, n_singles_a, singles_b, &
- ! !$OMP n_singles_b, k8)
-
- ! Alpha/Beta double excitations
- ! =============================
-
- allocate( buffer($N_int,maxab), &
- singles_a(maxab), &
- singles_b(maxab), &
- doubles(maxab), &
- idx(maxab),c_contrib(N_st))
-
- kcol_prev=-1
-
- ASSERT (iend <= N_det)
- ASSERT (istart > 0)
- ASSERT (istep > 0)
-
- !!$OMP DO SCHEDULE(dynamic,64)
- do k_a=istart+ishift,iend,istep
-
- krow = psi_bilinear_matrix_rows(k_a)
- ASSERT (krow <= N_det_alpha_unique)
-
- kcol = psi_bilinear_matrix_columns(k_a)
- ASSERT (kcol <= N_det_beta_unique)
-
- tmp_det(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow)
- tmp_det(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)
-
- if (kcol /= kcol_prev) then
- call get_all_spin_singles_$N_int( &
- psi_det_beta_unique, idx0, &
- tmp_det(1,2), N_det_beta_unique, &
- singles_b, n_singles_b)
- endif
- kcol_prev = kcol
-
- ! Loop over singly excited beta columns
- ! -------------------------------------
-
- do i=1,n_singles_b
- lcol = singles_b(i)
-
- tmp_det2(1:$N_int,2) = psi_det_beta_unique(1:$N_int, lcol)
-
- l_a = psi_bilinear_matrix_columns_loc(lcol)
- ASSERT (l_a <= N_det)
-
- do j=1,psi_bilinear_matrix_columns_loc(lcol+1) - l_a
- lrow = psi_bilinear_matrix_rows(l_a)
- ASSERT (lrow <= N_det_alpha_unique)
-
- buffer(1:$N_int,j) = psi_det_alpha_unique(1:$N_int, lrow)
-
- ASSERT (l_a <= N_det)
- idx(j) = l_a
- l_a = l_a+1
- enddo
- j = j-1
-
- call get_all_spin_singles_$N_int( &
- buffer, idx, tmp_det(1,1), j, &
- singles_a, n_singles_a )
-
- ! Loop over alpha singles
- ! -----------------------
-
- if(alpha_beta.or.spin_trace)then
- do k = 1,n_singles_a
- l_a = singles_a(k)
- ASSERT (l_a <= N_det)
-
- lrow = psi_bilinear_matrix_rows(l_a)
- ASSERT (lrow <= N_det_alpha_unique)
-
- tmp_det2(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, lrow)
- c_contrib = 0.d0
- do l= 1, N_st
- c_1(l) = u_t(l,l_a)
- c_2(l) = u_t(l,k_a)
- c_contrib(l) = c_1(l) * c_2(l)
- enddo
- call orb_range_off_diagonal_double_to_two_rdm_ab_dm_all_states(tmp_det,tmp_det2,c_contrib,N_st,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
- enddo
- endif
-
- enddo
-
- enddo
- ! !$OMP END DO
-
- ! !$OMP DO SCHEDULE(dynamic,64)
- do k_a=istart+ishift,iend,istep
-
-
- ! Single and double alpha exitations
- ! ===================================
-
-
- ! Initial determinant is at k_a in alpha-major representation
- ! -----------------------------------------------------------------------
-
- krow = psi_bilinear_matrix_rows(k_a)
- ASSERT (krow <= N_det_alpha_unique)
-
- kcol = psi_bilinear_matrix_columns(k_a)
- ASSERT (kcol <= N_det_beta_unique)
-
- tmp_det(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow)
- tmp_det(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)
-
- ! Initial determinant is at k_b in beta-major representation
- ! ----------------------------------------------------------------------
-
- k_b = psi_bilinear_matrix_order_transp_reverse(k_a)
- ASSERT (k_b <= N_det)
-
- spindet(1:$N_int) = tmp_det(1:$N_int,1)
-
- ! Loop inside the beta column to gather all the connected alphas
- lcol = psi_bilinear_matrix_columns(k_a)
- l_a = psi_bilinear_matrix_columns_loc(lcol)
- do i=1,N_det_alpha_unique
- if (l_a > N_det) exit
- lcol = psi_bilinear_matrix_columns(l_a)
- if (lcol /= kcol) exit
- lrow = psi_bilinear_matrix_rows(l_a)
- ASSERT (lrow <= N_det_alpha_unique)
-
- buffer(1:$N_int,i) = psi_det_alpha_unique(1:$N_int, lrow)
- idx(i) = l_a
- l_a = l_a+1
- enddo
- i = i-1
-
- call get_all_spin_singles_and_doubles_$N_int( &
- buffer, idx, spindet, i, &
- singles_a, doubles, n_singles_a, n_doubles )
-
- ! Compute Hij for all alpha singles
- ! ----------------------------------
-
- tmp_det2(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)
- do i=1,n_singles_a
- l_a = singles_a(i)
- ASSERT (l_a <= N_det)
-
- lrow = psi_bilinear_matrix_rows(l_a)
- ASSERT (lrow <= N_det_alpha_unique)
-
- tmp_det2(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, lrow)
- c_contrib = 0.d0
- do l= 1, N_st
- c_1(l) = u_t(l,l_a)
- c_2(l) = u_t(l,k_a)
- c_contrib(l) = c_1(l) * c_2(l)
- enddo
- if(alpha_beta.or.spin_trace.or.alpha_alpha)then
- ! increment the alpha/beta part for single excitations
- call orb_range_off_diagonal_single_to_two_rdm_ab_dm_all_states(tmp_det, tmp_det2,c_contrib,N_st,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
- ! increment the alpha/alpha part for single excitations
- call orb_range_off_diagonal_single_to_two_rdm_aa_dm_all_states(tmp_det,tmp_det2,c_contrib,N_st,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
- endif
-
- enddo
-
-
- ! Compute Hij for all alpha doubles
- ! ----------------------------------
-
- if(alpha_alpha.or.spin_trace)then
- do i=1,n_doubles
- l_a = doubles(i)
- ASSERT (l_a <= N_det)
-
- lrow = psi_bilinear_matrix_rows(l_a)
- ASSERT (lrow <= N_det_alpha_unique)
-
- c_contrib = 0.d0
- do l= 1, N_st
- c_1(l) = u_t(l,l_a)
- c_2(l) = u_t(l,k_a)
- c_contrib(l) += c_1(l) * c_2(l)
- enddo
- call orb_range_off_diagonal_double_to_two_rdm_aa_dm_all_states(tmp_det(1,1),psi_det_alpha_unique(1, lrow),c_contrib,N_st,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
- enddo
- endif
-
-
- ! Single and double beta excitations
- ! ==================================
-
-
- ! Initial determinant is at k_a in alpha-major representation
- ! -----------------------------------------------------------------------
-
- krow = psi_bilinear_matrix_rows(k_a)
- kcol = psi_bilinear_matrix_columns(k_a)
-
- tmp_det(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow)
- tmp_det(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)
-
- spindet(1:$N_int) = tmp_det(1:$N_int,2)
-
- ! Initial determinant is at k_b in beta-major representation
- ! -----------------------------------------------------------------------
-
- k_b = psi_bilinear_matrix_order_transp_reverse(k_a)
- ASSERT (k_b <= N_det)
-
- ! Loop inside the alpha row to gather all the connected betas
- lrow = psi_bilinear_matrix_transp_rows(k_b)
- l_b = psi_bilinear_matrix_transp_rows_loc(lrow)
- do i=1,N_det_beta_unique
- if (l_b > N_det) exit
- lrow = psi_bilinear_matrix_transp_rows(l_b)
- if (lrow /= krow) exit
- lcol = psi_bilinear_matrix_transp_columns(l_b)
- ASSERT (lcol <= N_det_beta_unique)
-
- buffer(1:$N_int,i) = psi_det_beta_unique(1:$N_int, lcol)
- idx(i) = l_b
- l_b = l_b+1
- enddo
- i = i-1
-
- call get_all_spin_singles_and_doubles_$N_int( &
- buffer, idx, spindet, i, &
- singles_b, doubles, n_singles_b, n_doubles )
-
- ! Compute Hij for all beta singles
- ! ----------------------------------
-
- tmp_det2(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow)
- do i=1,n_singles_b
- l_b = singles_b(i)
- ASSERT (l_b <= N_det)
-
- lcol = psi_bilinear_matrix_transp_columns(l_b)
- ASSERT (lcol <= N_det_beta_unique)
-
- tmp_det2(1:$N_int,2) = psi_det_beta_unique (1:$N_int, lcol)
- l_a = psi_bilinear_matrix_transp_order(l_b)
- c_contrib = 0.d0
- do l= 1, N_st
- c_1(l) = u_t(l,l_a)
- c_2(l) = u_t(l,k_a)
- c_contrib(l) = c_1(l) * c_2(l)
- enddo
- if(alpha_beta.or.spin_trace.or.beta_beta)then
- ! increment the alpha/beta part for single excitations
- call orb_range_off_diagonal_single_to_two_rdm_ab_dm_all_states(tmp_det, tmp_det2,c_contrib,N_st,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
- ! increment the beta /beta part for single excitations
- call orb_range_off_diagonal_single_to_two_rdm_bb_dm_all_states(tmp_det, tmp_det2,c_contrib,N_st,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
- endif
- enddo
-
- ! Compute Hij for all beta doubles
- ! ----------------------------------
-
- if(beta_beta.or.spin_trace)then
- do i=1,n_doubles
- l_b = doubles(i)
- ASSERT (l_b <= N_det)
-
- lcol = psi_bilinear_matrix_transp_columns(l_b)
- ASSERT (lcol <= N_det_beta_unique)
-
- l_a = psi_bilinear_matrix_transp_order(l_b)
- c_contrib = 0.d0
- do l= 1, N_st
- c_1(l) = u_t(l,l_a)
- c_2(l) = u_t(l,k_a)
- c_contrib(l) = c_1(l) * c_2(l)
- enddo
- call orb_range_off_diagonal_double_to_two_rdm_bb_dm_all_states(tmp_det(1,2),psi_det_beta_unique(1, lcol),c_contrib,N_st,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
- ASSERT (l_a <= N_det)
-
- enddo
- endif
-
-
- ! Diagonal contribution
- ! =====================
-
-
- ! Initial determinant is at k_a in alpha-major representation
- ! -----------------------------------------------------------------------
-
- krow = psi_bilinear_matrix_rows(k_a)
- ASSERT (krow <= N_det_alpha_unique)
-
- kcol = psi_bilinear_matrix_columns(k_a)
- ASSERT (kcol <= N_det_beta_unique)
-
- tmp_det(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow)
- tmp_det(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)
-
- double precision, external :: diag_wee_mat_elem, diag_S_mat_elem
-
- double precision :: c_1(N_states),c_2(N_states)
- c_contrib = 0.d0
- do l = 1, N_st
- c_1(l) = u_t(l,k_a)
- c_contrib(l) = c_1(l) * c_1(l)
- enddo
-
- call orb_range_diagonal_contrib_to_all_two_rdm_dm_all_states(tmp_det,c_contrib,N_st,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
-
- end do
- !!$OMP END DO
- deallocate(buffer, singles_a, singles_b, doubles, idx)
- !!$OMP END PARALLEL
-
-end
-
- SUBST [ N_int ]
-
- 1;;
- 2;;
- 3;;
- 4;;
- N_int;;
-
- END_TEMPLATE
-
diff --git a/src/two_body_rdm/compute.irp.f b/src/two_body_rdm/compute.irp.f
deleted file mode 100644
index 112d2e36..00000000
--- a/src/two_body_rdm/compute.irp.f
+++ /dev/null
@@ -1,269 +0,0 @@
-
-
- subroutine diagonal_contrib_to_two_rdm_ab_dm(det_1,c_1,big_array,dim1,dim2,dim3,dim4)
- use bitmasks
- BEGIN_DOC
-! routine that update the DIAGONAL PART of the alpha/beta two body rdm IN CHEMIST NOTATIONS
- END_DOC
- implicit none
- integer, intent(in) :: dim1,dim2,dim3,dim4
- double precision, intent(inout) :: big_array(dim1,dim2,dim3,dim4,N_states)
- integer(bit_kind), intent(in) :: det_1(N_int,2)
- double precision, intent(in) :: c_1(N_states)
- integer :: occ(N_int*bit_kind_size,2)
- integer :: n_occ_ab(2)
- integer :: i,j,h1,h2,istate
- double precision :: c_1_bis
- call bitstring_to_list_ab(det_1, occ, n_occ_ab, N_int)
- do istate = 1, N_states
- c_1_bis = c_1(istate) * c_1(istate)
- do i = 1, n_occ_ab(1)
- h1 = occ(i,1)
- do j = 1, n_occ_ab(2)
- h2 = occ(j,2)
- big_array(h1,h1,h2,h2,istate) += c_1_bis
- enddo
- enddo
- enddo
- end
-
-
- subroutine diagonal_contrib_to_all_two_rdm_dm(det_1,c_1,big_array_aa,big_array_bb,big_array_ab,dim1,dim2,dim3,dim4)
- use bitmasks
- BEGIN_DOC
-! routine that update the DIAGONAL PART of ALL THREE two body rdm IN CHEMIST NOTATIONS
- END_DOC
- implicit none
- integer, intent(in) :: dim1,dim2,dim3,dim4
- double precision, intent(inout) :: big_array_ab(dim1,dim2,dim3,dim4,N_states)
- double precision, intent(inout) :: big_array_aa(dim1,dim2,dim3,dim4,N_states)
- double precision, intent(inout) :: big_array_bb(dim1,dim2,dim3,dim4,N_states)
- integer(bit_kind), intent(in) :: det_1(N_int,2)
- double precision, intent(in) :: c_1(N_states)
- integer :: occ(N_int*bit_kind_size,2)
- integer :: n_occ_ab(2)
- integer :: i,j,h1,h2,istate
- double precision :: c_1_bis
- BEGIN_DOC
-! no factor 1/2 have to be taken into account as the permutations are already taken into account
- END_DOC
- call bitstring_to_list_ab(det_1, occ, n_occ_ab, N_int)
- do istate = 1, N_states
- c_1_bis = c_1(istate) * c_1(istate)
- do i = 1, n_occ_ab(1)
- h1 = occ(i,1)
- do j = 1, n_occ_ab(2)
- h2 = occ(j,2)
- big_array_ab(h1,h1,h2,h2,istate) += c_1_bis
- enddo
- do j = 1, n_occ_ab(1)
- h2 = occ(j,1)
- big_array_aa(h1,h1,h2,h2,istate) += 0.5d0 * c_1_bis
- big_array_aa(h1,h2,h2,h1,istate) -= 0.5d0 * c_1_bis
- enddo
- enddo
- do i = 1, n_occ_ab(2)
- h1 = occ(i,2)
- do j = 1, n_occ_ab(2)
- h2 = occ(j,2)
- big_array_bb(h1,h1,h2,h2,istate) += 0.5d0 * c_1_bis
- big_array_bb(h1,h2,h2,h1,istate) -= 0.5d0 * c_1_bis
- enddo
- enddo
- enddo
- end
-
-
- subroutine off_diagonal_double_to_two_rdm_ab_dm(det_1,det_2,c_1,c_2,big_array,dim1,dim2,dim3,dim4)
- use bitmasks
- BEGIN_DOC
-! routine that update the OFF DIAGONAL PART of the alpha/beta 2RDM only for DOUBLE EXCITATIONS IN CHEMIST NOTATIONS
- END_DOC
- implicit none
- integer, intent(in) :: dim1,dim2,dim3,dim4
- double precision, intent(inout) :: big_array(dim1,dim2,dim3,dim4,N_states)
- integer(bit_kind), intent(in) :: det_1(N_int,2),det_2(N_int,2)
- double precision, intent(in) :: c_1(N_states),c_2(N_states)
- integer :: i,j,h1,h2,p1,p2,istate
- integer :: exc(0:2,2,2)
- double precision :: phase
- call get_double_excitation(det_1,det_2,exc,phase,N_int)
- h1 = exc(1,1,1)
- h2 = exc(1,1,2)
- p1 = exc(1,2,1)
- p2 = exc(1,2,2)
- do istate = 1, N_states
- big_array(h1,p1,h2,p2,istate) += c_1(istate) * phase * c_2(istate)
-! big_array(p1,h1,p2,h2,istate) += c_1(istate) * phase * c_2(istate)
- enddo
- end
-
- subroutine off_diagonal_single_to_two_rdm_ab_dm(det_1,det_2,c_1,c_2,big_array,dim1,dim2,dim3,dim4)
- use bitmasks
- BEGIN_DOC
-! routine that update the OFF DIAGONAL PART of the alpha/beta 2RDM only for SINGLE EXCITATIONS IN CHEMIST NOTATIONS
- END_DOC
- implicit none
- integer, intent(in) :: dim1,dim2,dim3,dim4
- double precision, intent(inout) :: big_array(dim1,dim2,dim3,dim4,N_states)
- integer(bit_kind), intent(in) :: det_1(N_int,2),det_2(N_int,2)
- double precision, intent(in) :: c_1(N_states),c_2(N_states)
- integer :: occ(N_int*bit_kind_size,2)
- integer :: n_occ_ab(2)
- integer :: i,j,h1,h2,istate,p1
- integer :: exc(0:2,2,2)
- double precision :: phase
- call bitstring_to_list_ab(det_1, occ, n_occ_ab, N_int)
- call get_single_excitation(det_1,det_2,exc,phase,N_int)
- if (exc(0,1,1) == 1) then
- ! Mono alpha
- h1 = exc(1,1,1)
- p1 = exc(1,2,1)
- do istate = 1, N_states
- do i = 1, n_occ_ab(2)
- h2 = occ(i,2)
- big_array(h1,p1,h2,h2,istate) += 1.d0 * c_1(istate) * c_2(istate) * phase
- enddo
- enddo
- else
- ! Mono beta
- h1 = exc(1,1,2)
- p1 = exc(1,2,2)
- do istate = 1, N_states
- do i = 1, n_occ_ab(1)
- h2 = occ(i,1)
- big_array(h2,h2,h1,p1,istate) += 1.d0 * c_1(istate) * c_2(istate) * phase
- enddo
- enddo
- endif
- end
-
- subroutine off_diagonal_single_to_two_rdm_aa_dm(det_1,det_2,c_1,c_2,big_array,dim1,dim2,dim3,dim4)
- BEGIN_DOC
-! routine that update the OFF DIAGONAL PART of the alpha/alpha 2RDM only for SINGLE EXCITATIONS IN CHEMIST NOTATIONS
- END_DOC
- use bitmasks
- implicit none
- integer, intent(in) :: dim1,dim2,dim3,dim4
- double precision, intent(inout) :: big_array(dim1,dim2,dim3,dim4,N_states)
- integer(bit_kind), intent(in) :: det_1(N_int,2),det_2(N_int,2)
- double precision, intent(in) :: c_1(N_states),c_2(N_states)
- integer :: occ(N_int*bit_kind_size,2)
- integer :: n_occ_ab(2)
- integer :: i,j,h1,h2,istate,p1
- integer :: exc(0:2,2,2)
- double precision :: phase
- call bitstring_to_list_ab(det_1, occ, n_occ_ab, N_int)
- call get_single_excitation(det_1,det_2,exc,phase,N_int)
- if (exc(0,1,1) == 1) then
- ! Mono alpha
- h1 = exc(1,1,1)
- p1 = exc(1,2,1)
- do istate = 1, N_states
- do i = 1, n_occ_ab(1)
- h2 = occ(i,1)
- big_array(h1,p1,h2,h2,istate) += 0.5d0 * c_1(istate) * c_2(istate) * phase
- big_array(h1,h2,h2,p1,istate) -= 0.5d0 * c_1(istate) * c_2(istate) * phase
-
- big_array(h2,h2,h1,p1,istate) += 0.5d0 * c_1(istate) * c_2(istate) * phase
- big_array(h2,p1,h1,h2,istate) -= 0.5d0 * c_1(istate) * c_2(istate) * phase
- enddo
- enddo
- else
- return
- endif
- end
-
- subroutine off_diagonal_single_to_two_rdm_bb_dm(det_1,det_2,c_1,c_2,big_array,dim1,dim2,dim3,dim4)
- use bitmasks
- BEGIN_DOC
-! routine that update the OFF DIAGONAL PART of the beta /beta 2RDM only for SINGLE EXCITATIONS IN CHEMIST NOTATIONS
- END_DOC
- implicit none
- integer, intent(in) :: dim1,dim2,dim3,dim4
- double precision, intent(inout) :: big_array(dim1,dim2,dim3,dim4,N_states)
- integer(bit_kind), intent(in) :: det_1(N_int,2),det_2(N_int,2)
- double precision, intent(in) :: c_1(N_states),c_2(N_states)
- integer :: occ(N_int*bit_kind_size,2)
- integer :: n_occ_ab(2)
- integer :: i,j,h1,h2,istate,p1
- integer :: exc(0:2,2,2)
- double precision :: phase
- call bitstring_to_list_ab(det_1, occ, n_occ_ab, N_int)
- call get_single_excitation(det_1,det_2,exc,phase,N_int)
- if (exc(0,1,1) == 1) then
- return
- else
- ! Mono beta
- h1 = exc(1,1,2)
- p1 = exc(1,2,2)
- do istate = 1, N_states
- do i = 1, n_occ_ab(2)
- h2 = occ(i,2)
- big_array(h1,p1,h2,h2,istate) += 0.5d0 * c_1(istate) * c_2(istate) * phase
- big_array(h1,h2,h2,p1,istate) -= 0.5d0 * c_1(istate) * c_2(istate) * phase
-
- big_array(h2,h2,h1,p1,istate) += 0.5d0 * c_1(istate) * c_2(istate) * phase
- big_array(h2,p1,h1,h2,istate) -= 0.5d0 * c_1(istate) * c_2(istate) * phase
- enddo
- enddo
- endif
- end
-
-
- subroutine off_diagonal_double_to_two_rdm_aa_dm(det_1,det_2,c_1,c_2,big_array,dim1,dim2,dim3,dim4)
- use bitmasks
- BEGIN_DOC
-! routine that update the OFF DIAGONAL PART of the alpha/alpha 2RDM only for DOUBLE EXCITATIONS IN CHEMIST NOTATIONS
- END_DOC
- implicit none
- integer, intent(in) :: dim1,dim2,dim3,dim4
- double precision, intent(inout) :: big_array(dim1,dim2,dim3,dim4,N_states)
- integer(bit_kind), intent(in) :: det_1(N_int),det_2(N_int)
- double precision, intent(in) :: c_1(N_states),c_2(N_states)
- integer :: i,j,h1,h2,p1,p2,istate
- integer :: exc(0:2,2)
- double precision :: phase
- call get_double_excitation_spin(det_1,det_2,exc,phase,N_int)
- h1 =exc(1,1)
- h2 =exc(2,1)
- p1 =exc(1,2)
- p2 =exc(2,2)
-!print*,'h1,p1,h2,p2',h1,p1,h2,p2,c_1(istate) * phase * c_2(istate)
- do istate = 1, N_states
- big_array(h1,p1,h2,p2,istate) += 0.5d0 * c_1(istate) * phase * c_2(istate)
- big_array(h1,p2,h2,p1,istate) -= 0.5d0 * c_1(istate) * phase * c_2(istate)
-
- big_array(h2,p2,h1,p1,istate) += 0.5d0 * c_1(istate) * phase * c_2(istate)
- big_array(h2,p1,h1,p2,istate) -= 0.5d0 * c_1(istate) * phase * c_2(istate)
- enddo
- end
-
- subroutine off_diagonal_double_to_two_rdm_bb_dm(det_1,det_2,c_1,c_2,big_array,dim1,dim2,dim3,dim4)
- use bitmasks
- BEGIN_DOC
-! routine that update the OFF DIAGONAL PART of the beta /beta 2RDM only for DOUBLE EXCITATIONS
- END_DOC
- implicit none
- integer, intent(in) :: dim1,dim2,dim3,dim4
- double precision, intent(inout) :: big_array(dim1,dim2,dim3,dim4,N_states)
- integer(bit_kind), intent(in) :: det_1(N_int),det_2(N_int)
- double precision, intent(in) :: c_1(N_states),c_2(N_states)
- integer :: i,j,h1,h2,p1,p2,istate
- integer :: exc(0:2,2)
- double precision :: phase
- call get_double_excitation_spin(det_1,det_2,exc,phase,N_int)
- h1 =exc(1,1)
- h2 =exc(2,1)
- p1 =exc(1,2)
- p2 =exc(2,2)
-!print*,'h1,p1,h2,p2',h1,p1,h2,p2,c_1(istate) * phase * c_2(istate)
- do istate = 1, N_states
- big_array(h1,p1,h2,p2,istate) += 0.5d0 * c_1(istate) * phase * c_2(istate)
- big_array(h1,p2,h2,p1,istate) -= 0.5d0 * c_1(istate) * phase * c_2(istate)
-
- big_array(h2,p2,h1,p1,istate) += 0.5d0 * c_1(istate) * phase * c_2(istate)
- big_array(h2,p1,h1,p2,istate) -= 0.5d0 * c_1(istate) * phase * c_2(istate)
- enddo
- end
-
diff --git a/src/two_body_rdm/compute_all_states.irp.f b/src/two_body_rdm/compute_all_states.irp.f
deleted file mode 100644
index 7606e353..00000000
--- a/src/two_body_rdm/compute_all_states.irp.f
+++ /dev/null
@@ -1,660 +0,0 @@
-
- subroutine orb_range_diagonal_contrib_to_two_rdm_ab_dm_all_states(det_1,c_1,N_st,big_array,dim1,orb_bitmask)
- use bitmasks
- BEGIN_DOC
-! routine that update the DIAGONAL PART of the alpha/beta two body rdm in a specific range of orbitals
- END_DOC
- implicit none
- integer, intent(in) :: dim1,N_st
- double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1,N_st)
- integer(bit_kind), intent(in) :: det_1(N_int,2)
- integer(bit_kind), intent(in) :: orb_bitmask(N_int)
- double precision, intent(in) :: c_1(N_st)
- integer :: occ(N_int*bit_kind_size,2)
- integer :: n_occ_ab(2)
- integer :: i,j,h1,h2,istate
- call bitstring_to_list_ab(det_1, occ, n_occ_ab, N_int)
- do istate = 1, N_st
- do i = 1, n_occ_ab(1)
- h1 = occ(i,1)
- do j = 1, n_occ_ab(2)
- h2 = occ(j,2)
- big_array(h1,h2,h1,h2,istate) += c_1(istate)
- enddo
- enddo
- enddo
- end
-
-
- subroutine orb_range_diagonal_contrib_to_all_two_rdm_dm_all_states(det_1,c_1,N_st,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
- use bitmasks
- BEGIN_DOC
-! routine that update the DIAGONAL PART of the two body rdms in a specific range of orbitals for a given determinant det_1
-!
-! big_array(dim1,dim1,dim1,dim1,N_st) is the two-body rdm to be updated in physicist notation
-!
-! orb_bitmask(N_int) is the bitmask for the orbital range, list_orb_reverse(mo_num) is the inverse range of orbitals
-!
-! ispin determines which spin-spin component of the two-rdm you will update
-!
-! ispin == 1 :: alpha/ alpha
-! ispin == 2 :: beta / beta
-! ispin == 3 :: alpha/ beta
-! ispin == 4 :: spin traced <=> total two-rdm
- END_DOC
- implicit none
- integer, intent(in) :: dim1,N_st,ispin
- integer, intent(in) :: list_orb_reverse(mo_num)
- double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1,N_st)
- integer(bit_kind), intent(in) :: det_1(N_int,2)
- integer(bit_kind), intent(in) :: orb_bitmask(N_int)
- double precision, intent(in) :: c_1(N_st)
-
- integer :: occ(N_int*bit_kind_size,2)
- integer :: n_occ_ab(2)
- integer :: i,j,h1,h2,istate
- integer(bit_kind) :: det_1_act(N_int,2)
- logical :: alpha_alpha,beta_beta,alpha_beta,spin_trace
- do i = 1, N_int
- det_1_act(i,1) = iand(det_1(i,1),orb_bitmask(i))
- det_1_act(i,2) = iand(det_1(i,2),orb_bitmask(i))
- enddo
-
- alpha_alpha = .False.
- beta_beta = .False.
- alpha_beta = .False.
- spin_trace = .False.
- if( ispin == 1)then
- alpha_alpha = .True.
- else if(ispin == 2)then
- beta_beta = .True.
- else if(ispin == 3)then
- alpha_beta = .True.
- else if(ispin == 4)then
- spin_trace = .True.
- endif
- call bitstring_to_list_ab(det_1_act, occ, n_occ_ab, N_int)
- logical :: is_integer_in_string
- integer :: i1,i2
- if(alpha_beta)then
- do istate = 1, N_st
- do i = 1, n_occ_ab(1)
- i1 = occ(i,1)
- do j = 1, n_occ_ab(2)
- i2 = occ(j,2)
- h1 = list_orb_reverse(i1)
- h2 = list_orb_reverse(i2)
- big_array(h1,h2,h1,h2,istate) += c_1(istate)
- enddo
- enddo
- enddo
- else if (alpha_alpha)then
- do istate = 1, N_st
- do i = 1, n_occ_ab(1)
- i1 = occ(i,1)
- do j = 1, n_occ_ab(1)
- i2 = occ(j,1)
- h1 = list_orb_reverse(i1)
- h2 = list_orb_reverse(i2)
- big_array(h1,h2,h1,h2,istate) += 0.5d0 * c_1(istate)
- big_array(h1,h2,h2,h1,istate) -= 0.5d0 * c_1(istate)
- enddo
- enddo
- enddo
- else if (beta_beta)then
- do istate = 1, N_st
- do i = 1, n_occ_ab(2)
- i1 = occ(i,2)
- do j = 1, n_occ_ab(2)
- i2 = occ(j,2)
- h1 = list_orb_reverse(i1)
- h2 = list_orb_reverse(i2)
- big_array(h1,h2,h1,h2,istate) += 0.5d0 * c_1(istate)
- big_array(h1,h2,h2,h1,istate) -= 0.5d0 * c_1(istate)
- enddo
- enddo
- enddo
- else if(spin_trace)then
- ! 0.5 * (alpha beta + beta alpha)
- do istate = 1, N_st
- do i = 1, n_occ_ab(1)
- i1 = occ(i,1)
- do j = 1, n_occ_ab(2)
- i2 = occ(j,2)
- h1 = list_orb_reverse(i1)
- h2 = list_orb_reverse(i2)
- big_array(h1,h2,h1,h2,istate) += 0.5d0 * c_1(istate)
- big_array(h2,h1,h2,h1,istate) += 0.5d0 * c_1(istate)
- enddo
- enddo
- do i = 1, n_occ_ab(1)
- i1 = occ(i,1)
- do j = 1, n_occ_ab(1)
- i2 = occ(j,1)
- h1 = list_orb_reverse(i1)
- h2 = list_orb_reverse(i2)
- big_array(h1,h2,h1,h2,istate) += 0.5d0 * c_1(istate)
- big_array(h1,h2,h2,h1,istate) -= 0.5d0 * c_1(istate)
- enddo
- enddo
- do i = 1, n_occ_ab(2)
- i1 = occ(i,2)
- do j = 1, n_occ_ab(2)
- i2 = occ(j,2)
- h1 = list_orb_reverse(i1)
- h2 = list_orb_reverse(i2)
- big_array(h1,h2,h1,h2,istate) += 0.5d0 * c_1(istate)
- big_array(h1,h2,h2,h1,istate) -= 0.5d0 * c_1(istate)
- enddo
- enddo
- enddo
- endif
- end
-
-
- subroutine orb_range_off_diagonal_double_to_two_rdm_ab_dm_all_states(det_1,det_2,c_1,N_st,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
- use bitmasks
- BEGIN_DOC
-! routine that update the OFF DIAGONAL PART of the two body rdms in a specific range of orbitals for
-!
-! a given couple of determinant det_1, det_2 being a alpha/beta DOUBLE excitation with respect to one another
-!
-! c_1 is supposed to be a scalar quantity, such as state averaged coef of the determinant det_1
-!
-! big_array(dim1,dim1,dim1,dim1,N_st) is the two-body rdm to be updated in physicist notation
-!
-! orb_bitmask(N_int) is the bitmask for the orbital range, list_orb_reverse(mo_num) is the inverse range of orbitals
-!
-! ispin determines which spin-spin component of the two-rdm you will update
-!
-! ispin == 1 :: alpha/ alpha
-! ispin == 2 :: beta / beta
-! ispin == 3 :: alpha/ beta
-! ispin == 4 :: spin traced <=> total two-rdm
-!
-! here, only ispin == 3 or 4 will do something
- END_DOC
- implicit none
- integer, intent(in) :: dim1,N_st,ispin
- double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1,N_st)
- integer(bit_kind), intent(in) :: det_1(N_int,2),det_2(N_int,2)
- integer(bit_kind), intent(in) :: orb_bitmask(N_int)
- integer, intent(in) :: list_orb_reverse(mo_num)
- double precision, intent(in) :: c_1(N_st)
- integer :: i,j,h1,h2,p1,p2,istate
- integer :: exc(0:2,2,2)
- double precision :: phase
- logical :: alpha_alpha,beta_beta,alpha_beta,spin_trace
- logical :: is_integer_in_string
- alpha_alpha = .False.
- beta_beta = .False.
- alpha_beta = .False.
- spin_trace = .False.
- if( ispin == 1)then
- alpha_alpha = .True.
- else if(ispin == 2)then
- beta_beta = .True.
- else if(ispin == 3)then
- alpha_beta = .True.
- else if(ispin == 4)then
- spin_trace = .True.
- endif
- call get_double_excitation(det_1,det_2,exc,phase,N_int)
- h1 = exc(1,1,1)
- if(.not.is_integer_in_string(h1,orb_bitmask,N_int))return
- h1 = list_orb_reverse(h1)
- h2 = exc(1,1,2)
- if(.not.is_integer_in_string(h2,orb_bitmask,N_int))return
- h2 = list_orb_reverse(h2)
- p1 = exc(1,2,1)
- if(.not.is_integer_in_string(p1,orb_bitmask,N_int))return
- p1 = list_orb_reverse(p1)
- p2 = exc(1,2,2)
- if(.not.is_integer_in_string(p2,orb_bitmask,N_int))return
- p2 = list_orb_reverse(p2)
- do istate = 1, N_st
- if(alpha_beta)then
- big_array(h1,h2,p1,p2,istate) += c_1(istate) * phase
- else if(spin_trace)then
- big_array(h1,h2,p1,p2,istate) += 0.5d0 * c_1(istate) * phase
- big_array(p1,p2,h1,h2,istate) += 0.5d0 * c_1(istate) * phase
- endif
- enddo
- end
-
- subroutine orb_range_off_diagonal_single_to_two_rdm_ab_dm_all_states(det_1,det_2,c_1,N_st,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
- use bitmasks
- BEGIN_DOC
-! routine that update the OFF DIAGONAL PART of the two body rdms in a specific range of orbitals for
-!
-! a given couple of determinant det_1, det_2 being a SINGLE excitation with respect to one another
-!
-! c_1 is supposed to be a scalar quantity, such as state averaged coef of the determinant det_1
-!
-! big_array(dim1,dim1,dim1,dim1,N_st) is the two-body rdm to be updated in physicist notation
-!
-! orb_bitmask(N_int) is the bitmask for the orbital range, list_orb_reverse(mo_num) is the inverse range of orbitals
-!
-! ispin determines which spin-spin component of the two-rdm you will update
-!
-! ispin == 1 :: alpha/ alpha
-! ispin == 2 :: beta / beta
-! ispin == 3 :: alpha/ beta
-! ispin == 4 :: spin traced <=> total two-rdm
-!
-! here, only ispin == 3 or 4 will do something
- END_DOC
- implicit none
- integer, intent(in) :: dim1,N_st,ispin
- double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1,N_st)
- integer(bit_kind), intent(in) :: det_1(N_int,2),det_2(N_int,2)
- integer(bit_kind), intent(in) :: orb_bitmask(N_int)
- integer, intent(in) :: list_orb_reverse(mo_num)
- double precision, intent(in) :: c_1(N_st)
-
- integer :: occ(N_int*bit_kind_size,2)
- integer :: n_occ_ab(2)
- integer :: i,j,h1,h2,istate,p1
- integer :: exc(0:2,2,2)
- double precision :: phase
-
- logical :: alpha_alpha,beta_beta,alpha_beta,spin_trace
- logical :: is_integer_in_string
- alpha_alpha = .False.
- beta_beta = .False.
- alpha_beta = .False.
- spin_trace = .False.
- if( ispin == 1)then
- alpha_alpha = .True.
- else if(ispin == 2)then
- beta_beta = .True.
- else if(ispin == 3)then
- alpha_beta = .True.
- else if(ispin == 4)then
- spin_trace = .True.
- endif
-
- call bitstring_to_list_ab(det_1, occ, n_occ_ab, N_int)
- call get_single_excitation(det_1,det_2,exc,phase,N_int)
- if(alpha_beta)then
- do istate = 1, N_st
- if (exc(0,1,1) == 1) then
- ! Mono alpha
- h1 = exc(1,1,1)
- if(.not.is_integer_in_string(h1,orb_bitmask,N_int))return
- h1 = list_orb_reverse(h1)
- p1 = exc(1,2,1)
- if(.not.is_integer_in_string(p1,orb_bitmask,N_int))return
- p1 = list_orb_reverse(p1)
- do i = 1, n_occ_ab(2)
- h2 = occ(i,2)
- if(.not.is_integer_in_string(h2,orb_bitmask,N_int))cycle
- h2 = list_orb_reverse(h2)
- big_array(h1,h2,p1,h2,istate) += c_1(istate) * phase
- enddo
- else
- ! Mono beta
- h1 = exc(1,1,2)
- if(.not.is_integer_in_string(h1,orb_bitmask,N_int))return
- h1 = list_orb_reverse(h1)
- p1 = exc(1,2,2)
- if(.not.is_integer_in_string(p1,orb_bitmask,N_int))return
- p1 = list_orb_reverse(p1)
- do i = 1, n_occ_ab(1)
- h2 = occ(i,1)
- if(.not.is_integer_in_string(h2,orb_bitmask,N_int))cycle
- h2 = list_orb_reverse(h2)
- big_array(h2,h1,h2,p1,istate) += c_1(istate) * phase
- enddo
- endif
- enddo
- else if(spin_trace)then
- if (exc(0,1,1) == 1) then
- ! Mono alpha
- h1 = exc(1,1,1)
- if(.not.is_integer_in_string(h1,orb_bitmask,N_int))return
- h1 = list_orb_reverse(h1)
- p1 = exc(1,2,1)
- if(.not.is_integer_in_string(p1,orb_bitmask,N_int))return
- p1 = list_orb_reverse(p1)
- do istate = 1, N_st
- do i = 1, n_occ_ab(2)
- h2 = occ(i,2)
- if(.not.is_integer_in_string(h2,orb_bitmask,N_int))cycle
- h2 = list_orb_reverse(h2)
- big_array(h1,h2,p1,h2,istate) += 0.5d0 * c_1(istate) * phase
- big_array(h2,h1,h2,p1,istate) += 0.5d0 * c_1(istate) * phase
- enddo
- enddo
- else
- ! Mono beta
- h1 = exc(1,1,2)
- if(.not.is_integer_in_string(h1,orb_bitmask,N_int))return
- h1 = list_orb_reverse(h1)
- p1 = exc(1,2,2)
- if(.not.is_integer_in_string(p1,orb_bitmask,N_int))return
- p1 = list_orb_reverse(p1)
- do istate = 1, N_st
- do i = 1, n_occ_ab(1)
- h2 = occ(i,1)
- if(.not.is_integer_in_string(h2,orb_bitmask,N_int))cycle
- h2 = list_orb_reverse(h2)
- big_array(h1,h2,p1,h2,istate) += 0.5d0 * c_1(istate) * phase
- big_array(h2,h1,h2,p1,istate) += 0.5d0 * c_1(istate) * phase
- enddo
- enddo
- endif
- endif
- end
-
- subroutine orb_range_off_diagonal_single_to_two_rdm_aa_dm_all_states(det_1,det_2,c_1,N_st,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
- BEGIN_DOC
-! routine that update the OFF DIAGONAL PART of the two body rdms in a specific range of orbitals for
-!
-! a given couple of determinant det_1, det_2 being a ALPHA SINGLE excitation with respect to one another
-!
-! c_1 is supposed to be a scalar quantity, such as state averaged coef of the determinant det_1
-!
-! big_array(dim1,dim1,dim1,dim1,N_st) is the two-body rdm to be updated in physicist notation
-!
-! orb_bitmask(N_int) is the bitmask for the orbital range, list_orb_reverse(mo_num) is the inverse range of orbitals
-!
-! ispin determines which spin-spin component of the two-rdm you will update
-!
-! ispin == 1 :: alpha/ alpha
-! ispin == 2 :: beta / beta
-! ispin == 3 :: alpha/ beta
-! ispin == 4 :: spin traced <=> total two-rdm
-!
-! here, only ispin == 1 or 4 will do something
- END_DOC
- use bitmasks
- implicit none
- integer, intent(in) :: dim1,N_st,ispin
- double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1,N_st)
- integer(bit_kind), intent(in) :: det_1(N_int,2),det_2(N_int,2)
- integer(bit_kind), intent(in) :: orb_bitmask(N_int)
- integer, intent(in) :: list_orb_reverse(mo_num)
- double precision, intent(in) :: c_1(N_st)
-
- integer :: occ(N_int*bit_kind_size,2)
- integer :: n_occ_ab(2)
- integer :: i,j,h1,h2,istate,p1
- integer :: exc(0:2,2,2)
- double precision :: phase
-
- logical :: alpha_alpha,beta_beta,alpha_beta,spin_trace
- logical :: is_integer_in_string
- alpha_alpha = .False.
- beta_beta = .False.
- alpha_beta = .False.
- spin_trace = .False.
- if( ispin == 1)then
- alpha_alpha = .True.
- else if(ispin == 2)then
- beta_beta = .True.
- else if(ispin == 3)then
- alpha_beta = .True.
- else if(ispin == 4)then
- spin_trace = .True.
- endif
-
- call bitstring_to_list_ab(det_1, occ, n_occ_ab, N_int)
- call get_single_excitation(det_1,det_2,exc,phase,N_int)
- if(alpha_alpha.or.spin_trace)then
- if (exc(0,1,1) == 1) then
- ! Mono alpha
- h1 = exc(1,1,1)
- if(.not.is_integer_in_string(h1,orb_bitmask,N_int))return
- h1 = list_orb_reverse(h1)
- p1 = exc(1,2,1)
- if(.not.is_integer_in_string(p1,orb_bitmask,N_int))return
- p1 = list_orb_reverse(p1)
- do istate = 1, N_st
- do i = 1, n_occ_ab(1)
- h2 = occ(i,1)
- if(.not.is_integer_in_string(h2,orb_bitmask,N_int))cycle
- h2 = list_orb_reverse(h2)
- big_array(h1,h2,p1,h2,istate) += 0.5d0 * c_1(istate) * phase
- big_array(h1,h2,h2,p1,istate) -= 0.5d0 * c_1(istate) * phase
-
- big_array(h2,h1,h2,p1,istate) += 0.5d0 * c_1(istate) * phase
- big_array(h2,h1,p1,h2,istate) -= 0.5d0 * c_1(istate) * phase
- enddo
- enddo
- else
- return
- endif
- endif
- end
-
- subroutine orb_range_off_diagonal_single_to_two_rdm_bb_dm_all_states(det_1,det_2,c_1,N_st,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
- use bitmasks
- BEGIN_DOC
-! routine that update the OFF DIAGONAL PART of the two body rdms in a specific range of orbitals for
-!
-! a given couple of determinant det_1, det_2 being a BETA SINGLE excitation with respect to one another
-!
-! c_1 is supposed to be a scalar quantity, such as state averaged coef of the determinant det_1
-!
-! big_array(dim1,dim1,dim1,dim1,N_st) is the two-body rdm to be updated in physicist notation
-!
-! orb_bitmask(N_int) is the bitmask for the orbital range, list_orb_reverse(mo_num) is the inverse range of orbitals
-!
-! ispin determines which spin-spin component of the two-rdm you will update
-!
-! ispin == 1 :: alpha/ alpha
-! ispin == 2 :: beta / beta
-! ispin == 3 :: alpha/ beta
-! ispin == 4 :: spin traced <=> total two-rdm
-!
-! here, only ispin == 2 or 4 will do something
- END_DOC
- implicit none
- integer, intent(in) :: dim1,N_st,ispin
- double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1,N_st)
- integer(bit_kind), intent(in) :: det_1(N_int,2),det_2(N_int,2)
- integer(bit_kind), intent(in) :: orb_bitmask(N_int)
- integer, intent(in) :: list_orb_reverse(mo_num)
- double precision, intent(in) :: c_1(N_st)
-
-
- integer :: occ(N_int*bit_kind_size,2)
- integer :: n_occ_ab(2)
- integer :: i,j,h1,h2,istate,p1
- integer :: exc(0:2,2,2)
- double precision :: phase
- logical :: alpha_alpha,beta_beta,alpha_beta,spin_trace
- logical :: is_integer_in_string
- alpha_alpha = .False.
- beta_beta = .False.
- alpha_beta = .False.
- spin_trace = .False.
- if( ispin == 1)then
- alpha_alpha = .True.
- else if(ispin == 2)then
- beta_beta = .True.
- else if(ispin == 3)then
- alpha_beta = .True.
- else if(ispin == 4)then
- spin_trace = .True.
- endif
-
-
- call bitstring_to_list_ab(det_1, occ, n_occ_ab, N_int)
- call get_single_excitation(det_1,det_2,exc,phase,N_int)
- if(beta_beta.or.spin_trace)then
- if (exc(0,1,1) == 1) then
- return
- else
- ! Mono beta
- h1 = exc(1,1,2)
- if(.not.is_integer_in_string(h1,orb_bitmask,N_int))return
- h1 = list_orb_reverse(h1)
- p1 = exc(1,2,2)
- if(.not.is_integer_in_string(p1,orb_bitmask,N_int))return
- p1 = list_orb_reverse(p1)
- do istate = 1, N_st
- do i = 1, n_occ_ab(2)
- h2 = occ(i,2)
- if(.not.is_integer_in_string(h2,orb_bitmask,N_int))cycle
- h2 = list_orb_reverse(h2)
- big_array(h1,h2,p1,h2,istate) += 0.5d0 * c_1(istate) * phase
- big_array(h1,h2,h2,p1,istate) -= 0.5d0 * c_1(istate) * phase
-
- big_array(h2,h1,h2,p1,istate) += 0.5d0 * c_1(istate) * phase
- big_array(h2,h1,p1,h2,istate) -= 0.5d0 * c_1(istate) * phase
- enddo
- enddo
- endif
- endif
- end
-
-
- subroutine orb_range_off_diagonal_double_to_two_rdm_aa_dm_all_states(det_1,det_2,c_1,N_st,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
- use bitmasks
- BEGIN_DOC
-! routine that update the OFF DIAGONAL PART of the two body rdms in a specific range of orbitals for
-!
-! a given couple of determinant det_1, det_2 being a ALPHA/ALPHA DOUBLE excitation with respect to one another
-!
-! c_1 is supposed to be a scalar quantity, such as state averaged coef of the determinant det_1
-!
-! big_array(dim1,dim1,dim1,dim1,N_st) is the two-body rdm to be updated in physicist notation
-!
-! orb_bitmask(N_int) is the bitmask for the orbital range, list_orb_reverse(mo_num) is the inverse range of orbitals
-!
-! ispin determines which spin-spin component of the two-rdm you will update
-!
-! ispin == 1 :: alpha/ alpha
-! ispin == 2 :: beta / beta
-! ispin == 3 :: alpha/ beta
-! ispin == 4 :: spin traced <=> total two-rdm
-!
-! here, only ispin == 1 or 4 will do something
- END_DOC
- implicit none
- integer, intent(in) :: dim1,N_st,ispin
- double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1,N_st)
- integer(bit_kind), intent(in) :: det_1(N_int),det_2(N_int)
- integer(bit_kind), intent(in) :: orb_bitmask(N_int)
- integer, intent(in) :: list_orb_reverse(mo_num)
- double precision, intent(in) :: c_1(N_st)
-
- integer :: i,j,h1,h2,p1,p2,istate
- integer :: exc(0:2,2)
- double precision :: phase
-
- logical :: alpha_alpha,beta_beta,alpha_beta,spin_trace
- logical :: is_integer_in_string
- alpha_alpha = .False.
- beta_beta = .False.
- alpha_beta = .False.
- spin_trace = .False.
- if( ispin == 1)then
- alpha_alpha = .True.
- else if(ispin == 2)then
- beta_beta = .True.
- else if(ispin == 3)then
- alpha_beta = .True.
- else if(ispin == 4)then
- spin_trace = .True.
- endif
- call get_double_excitation_spin(det_1,det_2,exc,phase,N_int)
- h1 =exc(1,1)
- if(.not.is_integer_in_string(h1,orb_bitmask,N_int))return
- h1 = list_orb_reverse(h1)
- h2 =exc(2,1)
- if(.not.is_integer_in_string(h2,orb_bitmask,N_int))return
- h2 = list_orb_reverse(h2)
- p1 =exc(1,2)
- if(.not.is_integer_in_string(p1,orb_bitmask,N_int))return
- p1 = list_orb_reverse(p1)
- p2 =exc(2,2)
- if(.not.is_integer_in_string(p2,orb_bitmask,N_int))return
- p2 = list_orb_reverse(p2)
- if(alpha_alpha.or.spin_trace)then
- do istate = 1, N_st
- big_array(h1,h2,p1,p2,istate) += 0.5d0 * c_1(istate) * phase
- big_array(h1,h2,p2,p1,istate) -= 0.5d0 * c_1(istate) * phase
-
- big_array(h2,h1,p2,p1,istate) += 0.5d0 * c_1(istate) * phase
- big_array(h2,h1,p1,p2,istate) -= 0.5d0 * c_1(istate) * phase
- enddo
- endif
- end
-
- subroutine orb_range_off_diagonal_double_to_two_rdm_bb_dm_all_states(det_1,det_2,c_1,N_st,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
- use bitmasks
- BEGIN_DOC
-! routine that update the OFF DIAGONAL PART of the two body rdms in a specific range of orbitals for
-!
-! a given couple of determinant det_1, det_2 being a BETA /BETA DOUBLE excitation with respect to one another
-!
-! c_1 is supposed to be a scalar quantity, such as state averaged coef of the determinant det_1
-!
-! big_array(dim1,dim1,dim1,dim1,N_st) is the two-body rdm to be updated in physicist notation
-!
-! orb_bitmask(N_int) is the bitmask for the orbital range, list_orb_reverse(mo_num) is the inverse range of orbitals
-!
-! ispin determines which spin-spin component of the two-rdm you will update
-!
-! ispin == 1 :: alpha/ alpha
-! ispin == 2 :: beta / beta
-! ispin == 3 :: alpha/ beta
-! ispin == 4 :: spin traced <=> total two-rdm
-!
-! here, only ispin == 2 or 4 will do something
- END_DOC
- implicit none
-
- integer, intent(in) :: dim1,N_st,ispin
- double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1,N_st)
- integer(bit_kind), intent(in) :: det_1(N_int),det_2(N_int)
- integer(bit_kind), intent(in) :: orb_bitmask(N_int)
- integer, intent(in) :: list_orb_reverse(mo_num)
- double precision, intent(in) :: c_1(N_st)
-
- integer :: i,j,h1,h2,p1,p2,istate
- integer :: exc(0:2,2)
- double precision :: phase
- logical :: alpha_alpha,beta_beta,alpha_beta,spin_trace
- logical :: is_integer_in_string
- alpha_alpha = .False.
- beta_beta = .False.
- alpha_beta = .False.
- spin_trace = .False.
- if( ispin == 1)then
- alpha_alpha = .True.
- else if(ispin == 2)then
- beta_beta = .True.
- else if(ispin == 3)then
- alpha_beta = .True.
- else if(ispin == 4)then
- spin_trace = .True.
- endif
-
- call get_double_excitation_spin(det_1,det_2,exc,phase,N_int)
- h1 =exc(1,1)
- if(.not.is_integer_in_string(h1,orb_bitmask,N_int))return
- h1 = list_orb_reverse(h1)
- h2 =exc(2,1)
- if(.not.is_integer_in_string(h2,orb_bitmask,N_int))return
- h2 = list_orb_reverse(h2)
- p1 =exc(1,2)
- if(.not.is_integer_in_string(p1,orb_bitmask,N_int))return
- p1 = list_orb_reverse(p1)
- p2 =exc(2,2)
- if(.not.is_integer_in_string(p2,orb_bitmask,N_int))return
- p2 = list_orb_reverse(p2)
- do istate = 1, N_st
- if(beta_beta.or.spin_trace)then
- big_array(h1,h2,p1,p2,istate) += 0.5d0 * c_1(istate)* phase
- big_array(h1,h2,p2,p1,istate) -= 0.5d0 * c_1(istate)* phase
-
- big_array(h2,h1,p2,p1,istate) += 0.5d0 * c_1(istate)* phase
- big_array(h2,h1,p1,p2,istate) -= 0.5d0 * c_1(istate)* phase
- endif
- enddo
- end
-
diff --git a/src/two_body_rdm/compute_orb_range.irp.f b/src/two_body_rdm/compute_orb_range.irp.f
deleted file mode 100644
index 52cccbf3..00000000
--- a/src/two_body_rdm/compute_orb_range.irp.f
+++ /dev/null
@@ -1,670 +0,0 @@
-
- subroutine orb_range_diagonal_contrib_to_two_rdm_ab_dm(det_1,c_1,big_array,dim1,orb_bitmask)
- use bitmasks
- BEGIN_DOC
-! routine that update the DIAGONAL PART of the alpha/beta two body rdm in a specific range of orbitals
-! c_1 is supposed to be a scalar quantity, such as state averaged coef
- END_DOC
- implicit none
- integer, intent(in) :: dim1
- double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1)
- integer(bit_kind), intent(in) :: det_1(N_int,2)
- integer(bit_kind), intent(in) :: orb_bitmask(N_int)
- double precision, intent(in) :: c_1
- integer :: occ(N_int*bit_kind_size,2)
- integer :: n_occ_ab(2)
- integer :: i,j,h1,h2
- call bitstring_to_list_ab(det_1, occ, n_occ_ab, N_int)
- do i = 1, n_occ_ab(1)
- h1 = occ(i,1)
- do j = 1, n_occ_ab(2)
- h2 = occ(j,2)
- big_array(h1,h2,h1,h2) += c_1
- enddo
- enddo
- end
-
-
- subroutine orb_range_diagonal_contrib_to_all_two_rdm_dm(det_1,c_1,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
- use bitmasks
- BEGIN_DOC
-! routine that update the DIAGONAL PART of the two body rdms in a specific range of orbitals for a given determinant det_1
-!
-! c_1 is supposed to be a scalar quantity, such as state averaged coef of the determinant det_1
-!
-! big_array(dim1,dim1,dim1,dim1) is the two-body rdm to be updated in physicist notation
-!
-! orb_bitmask(N_int) is the bitmask for the orbital range, list_orb_reverse(mo_num) is the inverse range of orbitals
-!
-! ispin determines which spin-spin component of the two-rdm you will update
-!
-! ispin == 1 :: alpha/ alpha
-! ispin == 2 :: beta / beta
-! ispin == 3 :: alpha/ beta
-! ispin == 4 :: spin traced <=> total two-rdm
- END_DOC
- implicit none
- integer, intent(in) :: dim1,ispin
- integer, intent(in) :: list_orb_reverse(mo_num)
- double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1)
- integer(bit_kind), intent(in) :: det_1(N_int,2)
- integer(bit_kind), intent(in) :: orb_bitmask(N_int)
- double precision, intent(in) :: c_1
-
- integer :: occ(N_int*bit_kind_size,2)
- integer :: n_occ_ab(2)
- integer :: i,j,h1,h2
- integer(bit_kind) :: det_1_act(N_int,2)
- logical :: alpha_alpha,beta_beta,alpha_beta,spin_trace
- do i = 1, N_int
- det_1_act(i,1) = iand(det_1(i,1),orb_bitmask(i))
- det_1_act(i,2) = iand(det_1(i,2),orb_bitmask(i))
- enddo
-
-!print*,'ahah'
-!call debug_det(det_1_act,N_int)
-!pause
- alpha_alpha = .False.
- beta_beta = .False.
- alpha_beta = .False.
- spin_trace = .False.
- if( ispin == 1)then
- alpha_alpha = .True.
- else if(ispin == 2)then
- beta_beta = .True.
- else if(ispin == 3)then
- alpha_beta = .True.
- else if(ispin == 4)then
- spin_trace = .True.
- endif
- BEGIN_DOC
-! no factor 1/2 have to be taken into account as the permutations are already taken into account
- END_DOC
- call bitstring_to_list_ab(det_1_act, occ, n_occ_ab, N_int)
- logical :: is_integer_in_string
- integer :: i1,i2
- if(alpha_beta)then
- do i = 1, n_occ_ab(1)
- i1 = occ(i,1)
-! if(.not.is_integer_in_string(i1,orb_bitmask,N_int))cycle
- do j = 1, n_occ_ab(2)
-! if(.not.is_integer_in_string(i2,orb_bitmask,N_int))cycle
- i2 = occ(j,2)
- h1 = list_orb_reverse(i1)
- h2 = list_orb_reverse(i2)
- big_array(h1,h2,h1,h2) += c_1
- enddo
- enddo
- else if (alpha_alpha)then
- do i = 1, n_occ_ab(1)
- i1 = occ(i,1)
-! if(.not.is_integer_in_string(i1,orb_bitmask,N_int))cycle
- do j = 1, n_occ_ab(1)
- i2 = occ(j,1)
-! if(.not.is_integer_in_string(i2,orb_bitmask,N_int))cycle
- h1 = list_orb_reverse(i1)
- h2 = list_orb_reverse(i2)
- big_array(h1,h2,h1,h2) += 0.5d0 * c_1
- big_array(h1,h2,h2,h1) -= 0.5d0 * c_1
- enddo
- enddo
- else if (beta_beta)then
- do i = 1, n_occ_ab(2)
- i1 = occ(i,2)
-! if(.not.is_integer_in_string(i1,orb_bitmask,N_int))cycle
- do j = 1, n_occ_ab(2)
- i2 = occ(j,2)
-! if(.not.is_integer_in_string(i2,orb_bitmask,N_int))cycle
- h1 = list_orb_reverse(i1)
- h2 = list_orb_reverse(i2)
- big_array(h1,h2,h1,h2) += 0.5d0 * c_1
- big_array(h1,h2,h2,h1) -= 0.5d0 * c_1
- enddo
- enddo
- else if(spin_trace)then
- ! 0.5 * (alpha beta + beta alpha)
- do i = 1, n_occ_ab(1)
- i1 = occ(i,1)
-! if(.not.is_integer_in_string(i1,orb_bitmask,N_int))cycle
- do j = 1, n_occ_ab(2)
- i2 = occ(j,2)
-! if(.not.is_integer_in_string(i2,orb_bitmask,N_int))cycle
- h1 = list_orb_reverse(i1)
- h2 = list_orb_reverse(i2)
- big_array(h1,h2,h1,h2) += 0.5d0 * (c_1 )
- big_array(h2,h1,h2,h1) += 0.5d0 * (c_1 )
- enddo
- enddo
- !stop
- do i = 1, n_occ_ab(1)
- i1 = occ(i,1)
-! if(.not.is_integer_in_string(i1,orb_bitmask,N_int))cycle
- do j = 1, n_occ_ab(1)
- i2 = occ(j,1)
-! if(.not.is_integer_in_string(i2,orb_bitmask,N_int))cycle
- h1 = list_orb_reverse(i1)
- h2 = list_orb_reverse(i2)
- big_array(h1,h2,h1,h2) += 0.5d0 * c_1
- big_array(h1,h2,h2,h1) -= 0.5d0 * c_1
- enddo
- enddo
- do i = 1, n_occ_ab(2)
- i1 = occ(i,2)
-! if(.not.is_integer_in_string(i1,orb_bitmask,N_int))cycle
- do j = 1, n_occ_ab(2)
- i2 = occ(j,2)
-! if(.not.is_integer_in_string(i2,orb_bitmask,N_int))cycle
- h1 = list_orb_reverse(i1)
- h2 = list_orb_reverse(i2)
- big_array(h1,h2,h1,h2) += 0.5d0 * c_1
- big_array(h1,h2,h2,h1) -= 0.5d0 * c_1
- enddo
- enddo
- endif
- end
-
-
- subroutine orb_range_off_diagonal_double_to_two_rdm_ab_dm(det_1,det_2,c_1,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
- use bitmasks
- BEGIN_DOC
-! routine that update the OFF DIAGONAL PART of the two body rdms in a specific range of orbitals for
-!
-! a given couple of determinant det_1, det_2 being a alpha/beta DOUBLE excitation with respect to one another
-!
-! c_1 is supposed to be a scalar quantity, such as state averaged coef of the determinant det_1
-!
-! big_array(dim1,dim1,dim1,dim1) is the two-body rdm to be updated in physicist notation
-!
-! orb_bitmask(N_int) is the bitmask for the orbital range, list_orb_reverse(mo_num) is the inverse range of orbitals
-!
-! ispin determines which spin-spin component of the two-rdm you will update
-!
-! ispin == 1 :: alpha/ alpha
-! ispin == 2 :: beta / beta
-! ispin == 3 :: alpha/ beta
-! ispin == 4 :: spin traced <=> total two-rdm
-!
-! here, only ispin == 3 or 4 will do something
- END_DOC
- implicit none
- integer, intent(in) :: dim1,ispin
- double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1)
- integer(bit_kind), intent(in) :: det_1(N_int,2),det_2(N_int,2)
- integer(bit_kind), intent(in) :: orb_bitmask(N_int)
- integer, intent(in) :: list_orb_reverse(mo_num)
- double precision, intent(in) :: c_1
- integer :: i,j,h1,h2,p1,p2
- integer :: exc(0:2,2,2)
- double precision :: phase
- logical :: alpha_alpha,beta_beta,alpha_beta,spin_trace
- logical :: is_integer_in_string
- alpha_alpha = .False.
- beta_beta = .False.
- alpha_beta = .False.
- spin_trace = .False.
- if( ispin == 1)then
- alpha_alpha = .True.
- else if(ispin == 2)then
- beta_beta = .True.
- else if(ispin == 3)then
- alpha_beta = .True.
- else if(ispin == 4)then
- spin_trace = .True.
- endif
-!print*,''
-!do i = 1, mo_num
-! print*,'list_orb',i,list_orb_reverse(i)
-!enddo
- call get_double_excitation(det_1,det_2,exc,phase,N_int)
- h1 = exc(1,1,1)
-!print*,'h1',h1
- if(.not.is_integer_in_string(h1,orb_bitmask,N_int))return
- h1 = list_orb_reverse(h1)
-!print*,'passed h1 = ',h1
- h2 = exc(1,1,2)
-!print*,'h2',h2
- if(.not.is_integer_in_string(h2,orb_bitmask,N_int))return
- h2 = list_orb_reverse(h2)
-!print*,'passed h2 = ',h2
- p1 = exc(1,2,1)
-!print*,'p1',p1
- if(.not.is_integer_in_string(p1,orb_bitmask,N_int))return
- p1 = list_orb_reverse(p1)
-!print*,'passed p1 = ',p1
- p2 = exc(1,2,2)
-!print*,'p2',p2
- if(.not.is_integer_in_string(p2,orb_bitmask,N_int))return
- p2 = list_orb_reverse(p2)
-!print*,'passed p2 = ',p2
- if(alpha_beta)then
- big_array(h1,h2,p1,p2) += c_1 * phase
- else if(spin_trace)then
- big_array(h1,h2,p1,p2) += 0.5d0 * c_1 * phase
- big_array(p1,p2,h1,h2) += 0.5d0 * c_1 * phase
- !print*,'h1,h2,p1,p2',h1,h2,p1,p2
- !print*,'',big_array(h1,h2,p1,p2)
- endif
- end
-
- subroutine orb_range_off_diagonal_single_to_two_rdm_ab_dm(det_1,det_2,c_1,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
- use bitmasks
- BEGIN_DOC
-! routine that update the OFF DIAGONAL PART of the two body rdms in a specific range of orbitals for
-!
-! a given couple of determinant det_1, det_2 being a SINGLE excitation with respect to one another
-!
-! c_1 is supposed to be a scalar quantity, such as state averaged coef of the determinant det_1
-!
-! big_array(dim1,dim1,dim1,dim1) is the two-body rdm to be updated in physicist notation
-!
-! orb_bitmask(N_int) is the bitmask for the orbital range, list_orb_reverse(mo_num) is the inverse range of orbitals
-!
-! ispin determines which spin-spin component of the two-rdm you will update
-!
-! ispin == 1 :: alpha/ alpha
-! ispin == 2 :: beta / beta
-! ispin == 3 :: alpha/ beta
-! ispin == 4 :: spin traced <=> total two-rdm
-!
-! here, only ispin == 3 or 4 will do something
- END_DOC
- implicit none
- integer, intent(in) :: dim1,ispin
- double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1)
- integer(bit_kind), intent(in) :: det_1(N_int,2),det_2(N_int,2)
- integer(bit_kind), intent(in) :: orb_bitmask(N_int)
- integer, intent(in) :: list_orb_reverse(mo_num)
- double precision, intent(in) :: c_1
-
- integer :: occ(N_int*bit_kind_size,2)
- integer :: n_occ_ab(2)
- integer :: i,j,h1,h2,p1
- integer :: exc(0:2,2,2)
- double precision :: phase
-
- logical :: alpha_alpha,beta_beta,alpha_beta,spin_trace
- logical :: is_integer_in_string
- alpha_alpha = .False.
- beta_beta = .False.
- alpha_beta = .False.
- spin_trace = .False.
- if( ispin == 1)then
- alpha_alpha = .True.
- else if(ispin == 2)then
- beta_beta = .True.
- else if(ispin == 3)then
- alpha_beta = .True.
- else if(ispin == 4)then
- spin_trace = .True.
- endif
-
- call bitstring_to_list_ab(det_1, occ, n_occ_ab, N_int)
- call get_single_excitation(det_1,det_2,exc,phase,N_int)
- if(alpha_beta)then
- if (exc(0,1,1) == 1) then
- ! Mono alpha
- h1 = exc(1,1,1)
- if(.not.is_integer_in_string(h1,orb_bitmask,N_int))return
- h1 = list_orb_reverse(h1)
- p1 = exc(1,2,1)
- if(.not.is_integer_in_string(p1,orb_bitmask,N_int))return
- p1 = list_orb_reverse(p1)
- do i = 1, n_occ_ab(2)
- h2 = occ(i,2)
- if(.not.is_integer_in_string(h2,orb_bitmask,N_int))cycle
- h2 = list_orb_reverse(h2)
- big_array(h1,h2,p1,h2) += c_1 * phase
- enddo
- else
- ! Mono beta
- h1 = exc(1,1,2)
- if(.not.is_integer_in_string(h1,orb_bitmask,N_int))return
- h1 = list_orb_reverse(h1)
- p1 = exc(1,2,2)
- if(.not.is_integer_in_string(p1,orb_bitmask,N_int))return
- p1 = list_orb_reverse(p1)
- do i = 1, n_occ_ab(1)
- h2 = occ(i,1)
- if(.not.is_integer_in_string(h2,orb_bitmask,N_int))cycle
- h2 = list_orb_reverse(h2)
- big_array(h2,h1,h2,p1) += c_1 * phase
- enddo
- endif
- else if(spin_trace)then
- if (exc(0,1,1) == 1) then
- ! Mono alpha
- h1 = exc(1,1,1)
- if(.not.is_integer_in_string(h1,orb_bitmask,N_int))return
- h1 = list_orb_reverse(h1)
- p1 = exc(1,2,1)
- if(.not.is_integer_in_string(p1,orb_bitmask,N_int))return
- p1 = list_orb_reverse(p1)
- do i = 1, n_occ_ab(2)
- h2 = occ(i,2)
- if(.not.is_integer_in_string(h2,orb_bitmask,N_int))cycle
- h2 = list_orb_reverse(h2)
- big_array(h1,h2,p1,h2) += 0.5d0 * c_1 * phase
- big_array(h2,h1,h2,p1) += 0.5d0 * c_1 * phase
- enddo
- else
- ! Mono beta
- h1 = exc(1,1,2)
- if(.not.is_integer_in_string(h1,orb_bitmask,N_int))return
- h1 = list_orb_reverse(h1)
- p1 = exc(1,2,2)
- if(.not.is_integer_in_string(p1,orb_bitmask,N_int))return
- p1 = list_orb_reverse(p1)
- do i = 1, n_occ_ab(1)
- h2 = occ(i,1)
- if(.not.is_integer_in_string(h2,orb_bitmask,N_int))cycle
- h2 = list_orb_reverse(h2)
- big_array(h1,h2,p1,h2) += 0.5d0 * c_1 * phase
- big_array(h2,h1,h2,p1) += 0.5d0 * c_1 * phase
- enddo
- endif
- endif
- end
-
- subroutine orb_range_off_diagonal_single_to_two_rdm_aa_dm(det_1,det_2,c_1,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
- BEGIN_DOC
-! routine that update the OFF DIAGONAL PART of the two body rdms in a specific range of orbitals for
-!
-! a given couple of determinant det_1, det_2 being a ALPHA SINGLE excitation with respect to one another
-!
-! c_1 is supposed to be a scalar quantity, such as state averaged coef of the determinant det_1
-!
-! big_array(dim1,dim1,dim1,dim1) is the two-body rdm to be updated in physicist notation
-!
-! orb_bitmask(N_int) is the bitmask for the orbital range, list_orb_reverse(mo_num) is the inverse range of orbitals
-!
-! ispin determines which spin-spin component of the two-rdm you will update
-!
-! ispin == 1 :: alpha/ alpha
-! ispin == 2 :: beta / beta
-! ispin == 3 :: alpha/ beta
-! ispin == 4 :: spin traced <=> total two-rdm
-!
-! here, only ispin == 1 or 4 will do something
- END_DOC
- use bitmasks
- implicit none
- integer, intent(in) :: dim1,ispin
- double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1)
- integer(bit_kind), intent(in) :: det_1(N_int,2),det_2(N_int,2)
- integer(bit_kind), intent(in) :: orb_bitmask(N_int)
- integer, intent(in) :: list_orb_reverse(mo_num)
- double precision, intent(in) :: c_1
-
- integer :: occ(N_int*bit_kind_size,2)
- integer :: n_occ_ab(2)
- integer :: i,j,h1,h2,p1
- integer :: exc(0:2,2,2)
- double precision :: phase
-
- logical :: alpha_alpha,beta_beta,alpha_beta,spin_trace
- logical :: is_integer_in_string
- alpha_alpha = .False.
- beta_beta = .False.
- alpha_beta = .False.
- spin_trace = .False.
- if( ispin == 1)then
- alpha_alpha = .True.
- else if(ispin == 2)then
- beta_beta = .True.
- else if(ispin == 3)then
- alpha_beta = .True.
- else if(ispin == 4)then
- spin_trace = .True.
- endif
-
- call bitstring_to_list_ab(det_1, occ, n_occ_ab, N_int)
- call get_single_excitation(det_1,det_2,exc,phase,N_int)
- if(alpha_alpha.or.spin_trace)then
- if (exc(0,1,1) == 1) then
- ! Mono alpha
- h1 = exc(1,1,1)
- if(.not.is_integer_in_string(h1,orb_bitmask,N_int))return
- h1 = list_orb_reverse(h1)
- p1 = exc(1,2,1)
- if(.not.is_integer_in_string(p1,orb_bitmask,N_int))return
- p1 = list_orb_reverse(p1)
- do i = 1, n_occ_ab(1)
- h2 = occ(i,1)
- if(.not.is_integer_in_string(h2,orb_bitmask,N_int))cycle
- h2 = list_orb_reverse(h2)
- big_array(h1,h2,p1,h2) += 0.5d0 * c_1 * phase
- big_array(h1,h2,h2,p1) -= 0.5d0 * c_1 * phase
-
- big_array(h2,h1,h2,p1) += 0.5d0 * c_1 * phase
- big_array(h2,h1,p1,h2) -= 0.5d0 * c_1 * phase
- enddo
- else
- return
- endif
- endif
- end
-
- subroutine orb_range_off_diagonal_single_to_two_rdm_bb_dm(det_1,det_2,c_1,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
- use bitmasks
- BEGIN_DOC
-! routine that update the OFF DIAGONAL PART of the two body rdms in a specific range of orbitals for
-!
-! a given couple of determinant det_1, det_2 being a BETA SINGLE excitation with respect to one another
-!
-! c_1 is supposed to be a scalar quantity, such as state averaged coef of the determinant det_1
-!
-! big_array(dim1,dim1,dim1,dim1) is the two-body rdm to be updated in physicist notation
-!
-! orb_bitmask(N_int) is the bitmask for the orbital range, list_orb_reverse(mo_num) is the inverse range of orbitals
-!
-! ispin determines which spin-spin component of the two-rdm you will update
-!
-! ispin == 1 :: alpha/ alpha
-! ispin == 2 :: beta / beta
-! ispin == 3 :: alpha/ beta
-! ispin == 4 :: spin traced <=> total two-rdm
-!
-! here, only ispin == 2 or 4 will do something
- END_DOC
- implicit none
- integer, intent(in) :: dim1,ispin
- double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1)
- integer(bit_kind), intent(in) :: det_1(N_int,2),det_2(N_int,2)
- integer(bit_kind), intent(in) :: orb_bitmask(N_int)
- integer, intent(in) :: list_orb_reverse(mo_num)
- double precision, intent(in) :: c_1
-
-
- integer :: occ(N_int*bit_kind_size,2)
- integer :: n_occ_ab(2)
- integer :: i,j,h1,h2,p1
- integer :: exc(0:2,2,2)
- double precision :: phase
- logical :: alpha_alpha,beta_beta,alpha_beta,spin_trace
- logical :: is_integer_in_string
- alpha_alpha = .False.
- beta_beta = .False.
- alpha_beta = .False.
- spin_trace = .False.
- if( ispin == 1)then
- alpha_alpha = .True.
- else if(ispin == 2)then
- beta_beta = .True.
- else if(ispin == 3)then
- alpha_beta = .True.
- else if(ispin == 4)then
- spin_trace = .True.
- endif
-
-
- call bitstring_to_list_ab(det_1, occ, n_occ_ab, N_int)
- call get_single_excitation(det_1,det_2,exc,phase,N_int)
- if(beta_beta.or.spin_trace)then
- if (exc(0,1,1) == 1) then
- return
- else
- ! Mono beta
- h1 = exc(1,1,2)
- if(.not.is_integer_in_string(h1,orb_bitmask,N_int))return
- h1 = list_orb_reverse(h1)
- p1 = exc(1,2,2)
- if(.not.is_integer_in_string(p1,orb_bitmask,N_int))return
- p1 = list_orb_reverse(p1)
- do i = 1, n_occ_ab(2)
- h2 = occ(i,2)
- if(.not.is_integer_in_string(h2,orb_bitmask,N_int))cycle
- h2 = list_orb_reverse(h2)
- big_array(h1,h2,p1,h2) += 0.5d0 * c_1 * phase
- big_array(h1,h2,h2,p1) -= 0.5d0 * c_1 * phase
-
- big_array(h2,h1,h2,p1) += 0.5d0 * c_1 * phase
- big_array(h2,h1,p1,h2) -= 0.5d0 * c_1 * phase
- enddo
- endif
- endif
- end
-
-
- subroutine orb_range_off_diagonal_double_to_two_rdm_aa_dm(det_1,det_2,c_1,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
- use bitmasks
- BEGIN_DOC
-! routine that update the OFF DIAGONAL PART of the two body rdms in a specific range of orbitals for
-!
-! a given couple of determinant det_1, det_2 being a ALPHA/ALPHA DOUBLE excitation with respect to one another
-!
-! c_1 is supposed to be a scalar quantity, such as state averaged coef of the determinant det_1
-!
-! big_array(dim1,dim1,dim1,dim1) is the two-body rdm to be updated in physicist notation
-!
-! orb_bitmask(N_int) is the bitmask for the orbital range, list_orb_reverse(mo_num) is the inverse range of orbitals
-!
-! ispin determines which spin-spin component of the two-rdm you will update
-!
-! ispin == 1 :: alpha/ alpha
-! ispin == 2 :: beta / beta
-! ispin == 3 :: alpha/ beta
-! ispin == 4 :: spin traced <=> total two-rdm
-!
-! here, only ispin == 1 or 4 will do something
- END_DOC
- implicit none
- integer, intent(in) :: dim1,ispin
- double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1)
- integer(bit_kind), intent(in) :: det_1(N_int),det_2(N_int)
- integer(bit_kind), intent(in) :: orb_bitmask(N_int)
- integer, intent(in) :: list_orb_reverse(mo_num)
- double precision, intent(in) :: c_1
-
- integer :: i,j,h1,h2,p1,p2
- integer :: exc(0:2,2)
- double precision :: phase
-
- logical :: alpha_alpha,beta_beta,alpha_beta,spin_trace
- logical :: is_integer_in_string
- alpha_alpha = .False.
- beta_beta = .False.
- alpha_beta = .False.
- spin_trace = .False.
- if( ispin == 1)then
- alpha_alpha = .True.
- else if(ispin == 2)then
- beta_beta = .True.
- else if(ispin == 3)then
- alpha_beta = .True.
- else if(ispin == 4)then
- spin_trace = .True.
- endif
- call get_double_excitation_spin(det_1,det_2,exc,phase,N_int)
- h1 =exc(1,1)
- if(.not.is_integer_in_string(h1,orb_bitmask,N_int))return
- h1 = list_orb_reverse(h1)
- h2 =exc(2,1)
- if(.not.is_integer_in_string(h2,orb_bitmask,N_int))return
- h2 = list_orb_reverse(h2)
- p1 =exc(1,2)
- if(.not.is_integer_in_string(p1,orb_bitmask,N_int))return
- p1 = list_orb_reverse(p1)
- p2 =exc(2,2)
- if(.not.is_integer_in_string(p2,orb_bitmask,N_int))return
- p2 = list_orb_reverse(p2)
- if(alpha_alpha.or.spin_trace)then
- big_array(h1,h2,p1,p2) += 0.5d0 * c_1 * phase
- big_array(h1,h2,p2,p1) -= 0.5d0 * c_1 * phase
-
- big_array(h2,h1,p2,p1) += 0.5d0 * c_1 * phase
- big_array(h2,h1,p1,p2) -= 0.5d0 * c_1 * phase
- endif
- end
-
- subroutine orb_range_off_diagonal_double_to_two_rdm_bb_dm(det_1,det_2,c_1,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
- use bitmasks
- BEGIN_DOC
-! routine that update the OFF DIAGONAL PART of the two body rdms in a specific range of orbitals for
-!
-! a given couple of determinant det_1, det_2 being a BETA /BETA DOUBLE excitation with respect to one another
-!
-! c_1 is supposed to be a scalar quantity, such as state averaged coef of the determinant det_1
-!
-! big_array(dim1,dim1,dim1,dim1) is the two-body rdm to be updated in physicist notation
-!
-! orb_bitmask(N_int) is the bitmask for the orbital range, list_orb_reverse(mo_num) is the inverse range of orbitals
-!
-! ispin determines which spin-spin component of the two-rdm you will update
-!
-! ispin == 1 :: alpha/ alpha
-! ispin == 2 :: beta / beta
-! ispin == 3 :: alpha/ beta
-! ispin == 4 :: spin traced <=> total two-rdm
-!
-! here, only ispin == 2 or 4 will do something
- END_DOC
- implicit none
-
- integer, intent(in) :: dim1,ispin
- double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1)
- integer(bit_kind), intent(in) :: det_1(N_int),det_2(N_int)
- integer(bit_kind), intent(in) :: orb_bitmask(N_int)
- integer, intent(in) :: list_orb_reverse(mo_num)
- double precision, intent(in) :: c_1
-
- integer :: i,j,h1,h2,p1,p2
- integer :: exc(0:2,2)
- double precision :: phase
- logical :: alpha_alpha,beta_beta,alpha_beta,spin_trace
- logical :: is_integer_in_string
- alpha_alpha = .False.
- beta_beta = .False.
- alpha_beta = .False.
- spin_trace = .False.
- if( ispin == 1)then
- alpha_alpha = .True.
- else if(ispin == 2)then
- beta_beta = .True.
- else if(ispin == 3)then
- alpha_beta = .True.
- else if(ispin == 4)then
- spin_trace = .True.
- endif
-
- call get_double_excitation_spin(det_1,det_2,exc,phase,N_int)
- h1 =exc(1,1)
- if(.not.is_integer_in_string(h1,orb_bitmask,N_int))return
- h1 = list_orb_reverse(h1)
- h2 =exc(2,1)
- if(.not.is_integer_in_string(h2,orb_bitmask,N_int))return
- h2 = list_orb_reverse(h2)
- p1 =exc(1,2)
- if(.not.is_integer_in_string(p1,orb_bitmask,N_int))return
- p1 = list_orb_reverse(p1)
- p2 =exc(2,2)
- if(.not.is_integer_in_string(p2,orb_bitmask,N_int))return
- p2 = list_orb_reverse(p2)
- if(beta_beta.or.spin_trace)then
- big_array(h1,h2,p1,p2) += 0.5d0 * c_1* phase
- big_array(h1,h2,p2,p1) -= 0.5d0 * c_1* phase
-
- big_array(h2,h1,p2,p1) += 0.5d0 * c_1* phase
- big_array(h2,h1,p1,p2) -= 0.5d0 * c_1* phase
- endif
- end
-
diff --git a/src/two_body_rdm/example.irp.f b/src/two_body_rdm/example.irp.f
new file mode 100644
index 00000000..4400613c
--- /dev/null
+++ b/src/two_body_rdm/example.irp.f
@@ -0,0 +1,286 @@
+
+subroutine routine_active_only
+ implicit none
+ integer :: i,j,k,l,iorb,jorb,korb,lorb,istate
+ BEGIN_DOC
+! This routine computes the two electron repulsion within the active space using various providers
+!
+ END_DOC
+
+ double precision :: vijkl,get_two_e_integral
+ double precision :: wee_ab(N_states),rdmab
+ double precision :: wee_bb(N_states),rdmbb
+ double precision :: wee_aa(N_states),rdmaa
+ double precision :: wee_tot(N_states),rdmtot
+ double precision :: wee_aa_st_av, rdm_aa_st_av
+ double precision :: wee_bb_st_av, rdm_bb_st_av
+ double precision :: wee_ab_st_av, rdm_ab_st_av
+ double precision :: wee_tot_st_av, rdm_tot_st_av
+ double precision :: wee_aa_st_av_2,wee_ab_st_av_2,wee_bb_st_av_2,wee_tot_st_av_2,wee_tot_st_av_3
+
+ wee_ab = 0.d0
+ wee_bb = 0.d0
+ wee_aa = 0.d0
+ wee_tot = 0.d0
+
+ wee_aa_st_av_2 = 0.d0
+ wee_bb_st_av_2 = 0.d0
+ wee_ab_st_av_2 = 0.d0
+ wee_tot_st_av_2 = 0.d0
+ wee_tot_st_av_3 = 0.d0
+
+
+ iorb = 1
+ jorb = 1
+ korb = 1
+ lorb = 1
+ vijkl = get_two_e_integral(lorb,korb,jorb,iorb,mo_integrals_map)
+ provide act_2_rdm_ab_mo act_2_rdm_aa_mo act_2_rdm_bb_mo act_2_rdm_spin_trace_mo
+ provide state_av_act_2_rdm_ab_mo state_av_act_2_rdm_aa_mo
+ provide state_av_act_2_rdm_bb_mo state_av_act_2_rdm_spin_trace_mo
+ print*,'**************************'
+ print*,'**************************'
+ do istate = 1, N_states
+ !! PURE ACTIVE PART
+ !!
+ do i = 1, n_act_orb
+ iorb = list_act(i)
+ do j = 1, n_act_orb
+ jorb = list_act(j)
+ do k = 1, n_act_orb
+ korb = list_act(k)
+ do l = 1, n_act_orb
+ lorb = list_act(l)
+
+ vijkl = get_two_e_integral(lorb,korb,jorb,iorb,mo_integrals_map)
+
+
+ rdmab = act_2_rdm_ab_mo(l,k,j,i,istate)
+ rdmaa = act_2_rdm_aa_mo(l,k,j,i,istate)
+ rdmbb = act_2_rdm_bb_mo(l,k,j,i,istate)
+ rdmtot = act_2_rdm_spin_trace_mo(l,k,j,i,istate)
+
+
+ wee_ab(istate) += vijkl * rdmab
+ wee_aa(istate) += vijkl * rdmaa
+ wee_bb(istate) += vijkl * rdmbb
+ wee_tot(istate) += vijkl * rdmtot
+
+ enddo
+ enddo
+ enddo
+ enddo
+ wee_aa_st_av_2 += wee_aa(istate) * state_average_weight(istate)
+ wee_bb_st_av_2 += wee_aa(istate) * state_average_weight(istate)
+ wee_ab_st_av_2 += wee_aa(istate) * state_average_weight(istate)
+ wee_tot_st_av_2 += wee_tot(istate) * state_average_weight(istate)
+ wee_tot_st_av_3 += psi_energy_two_e(istate) * state_average_weight(istate)
+ print*,''
+ print*,''
+ print*,'Active space only energy for state ',istate
+ print*,'wee_aa(istate) = ',wee_aa(istate)
+ print*,'wee_bb(istate) = ',wee_bb(istate)
+ print*,'wee_ab(istate) = ',wee_ab(istate)
+ print*,''
+ print*,'sum (istate) = ',wee_aa(istate) + wee_bb(istate) + wee_ab(istate)
+ print*,'wee_tot = ',wee_tot(istate)
+ print*,'Full energy '
+ print*,'psi_energy_two_e(istate)= ',psi_energy_two_e(istate)
+ enddo
+
+ wee_aa_st_av = 0.d0
+ wee_bb_st_av = 0.d0
+ wee_ab_st_av = 0.d0
+ wee_tot_st_av = 0.d0
+ do i = 1, n_act_orb
+ iorb = list_act(i)
+ do j = 1, n_act_orb
+ jorb = list_act(j)
+ do k = 1, n_act_orb
+ korb = list_act(k)
+ do l = 1, n_act_orb
+ lorb = list_act(l)
+
+ vijkl = get_two_e_integral(lorb,korb,jorb,iorb,mo_integrals_map)
+
+ rdm_aa_st_av = state_av_act_2_rdm_aa_mo(l,k,j,i)
+ rdm_bb_st_av = state_av_act_2_rdm_bb_mo(l,k,j,i)
+ rdm_ab_st_av = state_av_act_2_rdm_ab_mo(l,k,j,i)
+ rdm_tot_st_av = state_av_act_2_rdm_spin_trace_mo(l,k,j,i)
+
+ wee_aa_st_av += vijkl * rdm_aa_st_av
+ wee_bb_st_av += vijkl * rdm_bb_st_av
+ wee_ab_st_av += vijkl * rdm_ab_st_av
+ wee_tot_st_av += vijkl * rdm_tot_st_av
+ enddo
+ enddo
+ enddo
+ enddo
+ print*,''
+ print*,''
+ print*,''
+ print*,'STATE AVERAGE ENERGY '
+ print*,'Active space only energy for state ',istate
+ print*,'wee_aa_st_av = ',wee_aa_st_av
+ print*,'wee_aa_st_av_2 = ',wee_aa_st_av_2
+ print*,'wee_bb_st_av = ',wee_bb_st_av
+ print*,'wee_bb_st_av_2 = ',wee_bb_st_av_2
+ print*,'wee_ab_st_av = ',wee_ab_st_av
+ print*,'wee_ab_st_av_2 = ',wee_ab_st_av_2
+ print*,'Sum of components = ',wee_aa_st_av+wee_bb_st_av+wee_ab_st_av
+ print*,'Sum of components_2 = ',wee_aa_st_av_2+wee_bb_st_av_2+wee_ab_st_av_2
+ print*,''
+ print*,'Full energy '
+ print*,'wee_tot_st_av = ',wee_tot_st_av
+ print*,'wee_tot_st_av_2 = ',wee_tot_st_av_2
+ print*,'wee_tot_st_av_3 = ',wee_tot_st_av_3
+
+end
+
+subroutine routine_full_mos
+ implicit none
+ integer :: i,j,k,l,iorb,jorb,korb,lorb,istate
+ BEGIN_DOC
+! This routine computes the two electron repulsion using various providers
+!
+ END_DOC
+
+ double precision :: vijkl,rdmaa,get_two_e_integral,rdmab,rdmbb,rdmtot
+ double precision :: wee_aa(N_states),wee_bb(N_states),wee_ab(N_states),wee_tot(N_states)
+ double precision :: wee_aa_st_av, rdm_aa_st_av
+ double precision :: wee_bb_st_av, rdm_bb_st_av
+ double precision :: wee_ab_st_av, rdm_ab_st_av
+ double precision :: wee_tot_st_av, rdm_tot_st_av
+ double precision :: wee_aa_st_av_2,wee_ab_st_av_2,wee_bb_st_av_2,wee_tot_st_av_2,wee_tot_st_av_3
+ double precision :: aa_norm(N_states),bb_norm(N_states),ab_norm(N_states),tot_norm(N_states)
+
+ aa_norm = 0.d0
+ bb_norm = 0.d0
+ ab_norm = 0.d0
+ tot_norm = 0.d0
+
+ wee_aa = 0.d0
+ wee_ab = 0.d0
+ wee_bb = 0.d0
+ wee_tot = 0.d0
+
+ wee_aa_st_av_2 = 0.d0
+ wee_bb_st_av_2 = 0.d0
+ wee_ab_st_av_2 = 0.d0
+ wee_tot_st_av_2 = 0.d0
+ wee_tot_st_av_3 = 0.d0
+
+
+ iorb = 1
+ jorb = 1
+ korb = 1
+ lorb = 1
+ vijkl = get_two_e_integral(lorb,korb,jorb,iorb,mo_integrals_map)
+ provide full_occ_2_rdm_ab_mo full_occ_2_rdm_aa_mo full_occ_2_rdm_bb_mo full_occ_2_rdm_spin_trace_mo
+ print*,'**************************'
+ print*,'**************************'
+ do istate = 1, N_states
+ do i = 1, n_core_inact_act_orb
+ iorb = list_core_inact_act(i)
+ do j = 1, n_core_inact_act_orb
+ jorb = list_core_inact_act(j)
+ do k = 1, n_core_inact_act_orb
+ korb = list_core_inact_act(k)
+ do l = 1, n_core_inact_act_orb
+ lorb = list_core_inact_act(l)
+ vijkl = get_two_e_integral(lorb,korb,jorb,iorb,mo_integrals_map)
+
+ rdmaa = full_occ_2_rdm_aa_mo(l,k,j,i,istate)
+ rdmab = full_occ_2_rdm_ab_mo(l,k,j,i,istate)
+ rdmbb = full_occ_2_rdm_bb_mo(l,k,j,i,istate)
+ rdmtot = full_occ_2_rdm_spin_trace_mo(l,k,j,i,istate)
+
+ wee_ab(istate) += vijkl * rdmab
+ wee_aa(istate) += vijkl * rdmaa
+ wee_bb(istate) += vijkl * rdmbb
+ wee_tot(istate)+= vijkl * rdmtot
+ enddo
+ enddo
+ aa_norm(istate) += full_occ_2_rdm_aa_mo(j,i,j,i,istate)
+ bb_norm(istate) += full_occ_2_rdm_bb_mo(j,i,j,i,istate)
+ ab_norm(istate) += full_occ_2_rdm_ab_mo(j,i,j,i,istate)
+ tot_norm(istate)+= full_occ_2_rdm_spin_trace_mo(j,i,j,i,istate)
+ enddo
+ enddo
+ wee_aa_st_av_2 += wee_aa(istate) * state_average_weight(istate)
+ wee_bb_st_av_2 += wee_bb(istate) * state_average_weight(istate)
+ wee_ab_st_av_2 += wee_ab(istate) * state_average_weight(istate)
+ wee_tot_st_av_2 += wee_tot(istate) * state_average_weight(istate)
+ wee_tot_st_av_3 += psi_energy_two_e(istate) * state_average_weight(istate)
+ print*,''
+ print*,''
+ print*,'Full energy for state ',istate
+ print*,'wee_aa(istate) = ',wee_aa(istate)
+ print*,'wee_bb(istate) = ',wee_bb(istate)
+ print*,'wee_ab(istate) = ',wee_ab(istate)
+ print*,''
+ print*,'sum (istate) = ',wee_aa(istate) + wee_bb(istate) + wee_ab(istate)
+ print*,'wee_tot(istate) = ',wee_tot(istate)
+ print*,'psi_energy_two_e(istate)= ',psi_energy_two_e(istate)
+ print*,''
+ print*,'Normalization of two-rdms '
+ print*,''
+ print*,'aa_norm(istate) = ',aa_norm(istate)
+ print*,'N_alpha(N_alpha-1)/2 = ',elec_num_tab(1) * (elec_num_tab(1) - 1)/2
+ print*,''
+ print*,'bb_norm(istate) = ',bb_norm(istate)
+ print*,'N_alpha(N_alpha-1)/2 = ',elec_num_tab(2) * (elec_num_tab(2) - 1)/2
+ print*,''
+ print*,'ab_norm(istate) = ',ab_norm(istate)
+ print*,'N_alpha * N_beta = ',elec_num_tab(1) * elec_num_tab(2)
+ print*,''
+ print*,'tot_norm(istate) = ',tot_norm(istate)
+ print*,'N(N-1)/2 = ',elec_num*(elec_num - 1)/2
+ enddo
+
+ wee_aa_st_av = 0.d0
+ wee_bb_st_av = 0.d0
+ wee_ab_st_av = 0.d0
+ wee_tot_st_av = 0.d0
+ do i = 1, n_core_inact_act_orb
+ iorb = list_core_inact_act(i)
+ do j = 1, n_core_inact_act_orb
+ jorb = list_core_inact_act(j)
+ do k = 1, n_core_inact_act_orb
+ korb = list_core_inact_act(k)
+ do l = 1, n_core_inact_act_orb
+ lorb = list_core_inact_act(l)
+ vijkl = get_two_e_integral(lorb,korb,jorb,iorb,mo_integrals_map)
+
+ rdm_aa_st_av = state_av_full_occ_2_rdm_aa_mo(l,k,j,i)
+ rdm_bb_st_av = state_av_full_occ_2_rdm_bb_mo(l,k,j,i)
+ rdm_ab_st_av = state_av_full_occ_2_rdm_ab_mo(l,k,j,i)
+ rdm_tot_st_av = state_av_full_occ_2_rdm_spin_trace_mo(l,k,j,i)
+
+ wee_aa_st_av += vijkl * rdm_aa_st_av
+ wee_bb_st_av += vijkl * rdm_bb_st_av
+ wee_ab_st_av += vijkl * rdm_ab_st_av
+ wee_tot_st_av += vijkl * rdm_tot_st_av
+ enddo
+ enddo
+ enddo
+ enddo
+ print*,''
+ print*,''
+ print*,''
+ print*,'STATE AVERAGE ENERGY '
+ print*,'wee_aa_st_av = ',wee_aa_st_av
+ print*,'wee_aa_st_av_2 = ',wee_aa_st_av_2
+ print*,'wee_bb_st_av = ',wee_bb_st_av
+ print*,'wee_bb_st_av_2 = ',wee_bb_st_av_2
+ print*,'wee_ab_st_av = ',wee_ab_st_av
+ print*,'wee_ab_st_av_2 = ',wee_ab_st_av_2
+ print*,'Sum of components = ',wee_aa_st_av + wee_bb_st_av + wee_ab_st_av
+ print*,'Sum of components_2 = ',wee_aa_st_av_2 + wee_bb_st_av_2 + wee_ab_st_av_2
+ print*,''
+ print*,'Full energy '
+ print*,'wee_tot_st_av = ',wee_tot_st_av
+ print*,'wee_tot_st_av_2 = ',wee_tot_st_av_2
+ print*,'wee_tot_st_av_3 = ',wee_tot_st_av_3
+
+end
diff --git a/src/two_body_rdm/full_orb_2_rdm.irp.f b/src/two_body_rdm/full_orb_2_rdm.irp.f
new file mode 100644
index 00000000..fba88172
--- /dev/null
+++ b/src/two_body_rdm/full_orb_2_rdm.irp.f
@@ -0,0 +1,551 @@
+
+ BEGIN_PROVIDER [double precision, full_occ_2_rdm_ab_mo, (n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb,N_states)]
+ implicit none
+ full_occ_2_rdm_ab_mo = 0.d0
+ integer :: i,j,k,l,iorb,jorb,korb,lorb,istate
+ BEGIN_DOC
+! full_occ_2_rdm_ab_mo(i,j,k,l,istate) = STATE SPECIFIC physicist notation for 2RDM of alpha/beta electrons
+!
+!
+!
+! WHERE ALL ORBITALS (i,j,k,l) BELONGS TO ALL OCCUPIED ORBITALS : core, inactive and active
+!
+! THE NORMALIZATION (i.e. sum of diagonal elements) IS SET TO N_{\alpha} * N_{\beta}
+!
+! !!!!! WARNING !!!!! ALL SLATER DETERMINANTS IN PSI_DET MUST BELONG TO AN ACTIVE SPACE DEFINED BY "list_act"
+!
+! !!!!! WARNING !!!!! For efficiency reasons, electron 1 is ALPHA, electron 2 is BETA
+!
+! full_occ_2_rdm_ab_mo(i,j,k,l,istate) = i:alpha, j:beta, j:alpha, l:beta
+!
+! Therefore you don't necessary have symmetry between electron 1 and 2
+!
+! !!!!! WARNING !!!!! IF "no_core_density" then all elements involving at least one CORE MO ARE SET TO ZERO
+ END_DOC
+ full_occ_2_rdm_ab_mo = 0.d0
+ do istate = 1, N_states
+ !! PURE ACTIVE PART ALPHA-BETA
+ !!
+ do i = 1, n_act_orb
+ iorb = list_act(i)
+ do j = 1, n_act_orb
+ jorb = list_act(j)
+ do k = 1, n_act_orb
+ korb = list_act(k)
+ do l = 1, n_act_orb
+ lorb = list_act(l)
+ ! alph beta alph beta
+ full_occ_2_rdm_ab_mo(lorb,korb,jorb,iorb,istate) = &
+ act_2_rdm_ab_mo(l,k,j,i,istate)
+ enddo
+ enddo
+ enddo
+ enddo
+ !! BETA ACTIVE - ALPHA inactive
+ !!
+ do i = 1, n_act_orb
+ iorb = list_act(i)
+ do j = 1, n_act_orb
+ jorb = list_act(j)
+ do k = 1, n_inact_orb
+ korb = list_inact(k)
+ ! alph beta alph beta
+ full_occ_2_rdm_ab_mo(korb,jorb,korb,iorb,istate) = one_e_dm_mo_beta(jorb,iorb,istate)
+ enddo
+ enddo
+ enddo
+
+ !! ALPHA ACTIVE - BETA inactive
+ !!
+ do i = 1, n_act_orb
+ iorb = list_act(i)
+ do j = 1, n_act_orb
+ jorb = list_act(j)
+ do k = 1, n_inact_orb
+ korb = list_inact(k)
+ ! alph beta alph beta
+ full_occ_2_rdm_ab_mo(jorb,korb,iorb,korb,istate) = one_e_dm_mo_alpha(jorb,iorb,istate)
+ enddo
+ enddo
+ enddo
+
+ !! ALPHA INACTIVE - BETA INACTIVE
+ !!
+ do j = 1, n_inact_orb
+ jorb = list_inact(j)
+ do k = 1, n_inact_orb
+ korb = list_inact(k)
+ ! alph beta alph beta
+ full_occ_2_rdm_ab_mo(korb,jorb,korb,jorb,istate) = 1.D0
+ enddo
+ enddo
+
+!!!!!!!!!!!!
+!!!!!!!!!!!! if "no_core_density" then you don't put the core part
+!!!!!!!!!!!! CAN BE USED
+ if (.not.no_core_density)then
+ !! BETA ACTIVE - ALPHA CORE
+ !!
+ do i = 1, n_act_orb
+ iorb = list_act(i)
+ do j = 1, n_act_orb
+ jorb = list_act(j)
+ do k = 1, n_core_orb
+ korb = list_core(k)
+ ! alph beta alph beta
+ full_occ_2_rdm_ab_mo(korb,jorb,korb,iorb,istate) = one_e_dm_mo_beta(jorb,iorb,istate)
+ enddo
+ enddo
+ enddo
+
+ !! ALPHA ACTIVE - BETA CORE
+ !!
+ do i = 1, n_act_orb
+ iorb = list_act(i)
+ do j = 1, n_act_orb
+ jorb = list_act(j)
+ do k = 1, n_core_orb
+ korb = list_core(k)
+ ! alph beta alph beta
+ full_occ_2_rdm_ab_mo(jorb,korb,iorb,korb,istate) = one_e_dm_mo_alpha(jorb,iorb,istate)
+ enddo
+ enddo
+ enddo
+
+ !! ALPHA CORE - BETA CORE
+ !!
+ do j = 1, n_core_orb
+ jorb = list_core(j)
+ do k = 1, n_core_orb
+ korb = list_core(k)
+ ! alph beta alph beta
+ full_occ_2_rdm_ab_mo(korb,jorb,korb,jorb,istate) = 1.D0
+ enddo
+ enddo
+ endif
+
+ enddo
+ END_PROVIDER
+
+
+ BEGIN_PROVIDER [double precision, full_occ_2_rdm_aa_mo, (n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb,N_states)]
+ implicit none
+ full_occ_2_rdm_aa_mo = 0.d0
+ integer :: i,j,k,l,iorb,jorb,korb,lorb,istate
+ BEGIN_DOC
+! full_occ_2_rdm_aa_mo(i,j,k,l,istate) = STATE SPECIFIC physicist notation for 2RDM of alpha/alpha electrons
+!
+!
+!
+! WHERE ALL ORBITALS (i,j,k,l) BELONGS TO ALL OCCUPIED ORBITALS : core, inactive and active
+!
+! THE NORMALIZATION (i.e. sum of diagonal elements) IS SET TO N_{\alpha} * (N_{\alpha} - 1)/2
+!
+! !!!!! WARNING !!!!! ALL SLATER DETERMINANTS IN PSI_DET MUST BELONG TO AN ACTIVE SPACE DEFINED BY "list_act"
+!
+! !!!!! WARNING !!!!! IF "no_core_density" then all elements involving at least one CORE MO is set to zero
+ END_DOC
+
+ do istate = 1, N_states
+ !! PURE ACTIVE PART ALPHA-ALPHA
+ !!
+ do i = 1, n_act_orb
+ iorb = list_act(i)
+ do j = 1, n_act_orb
+ jorb = list_act(j)
+ do k = 1, n_act_orb
+ korb = list_act(k)
+ do l = 1, n_act_orb
+ lorb = list_act(l)
+ full_occ_2_rdm_aa_mo(lorb,korb,jorb,iorb,istate) = &
+ act_2_rdm_aa_mo(l,k,j,i,istate)
+ enddo
+ enddo
+ enddo
+ enddo
+ !! ALPHA ACTIVE - ALPHA inactive
+ !!
+ do i = 1, n_act_orb
+ iorb = list_act(i)
+ do j = 1, n_act_orb
+ jorb = list_act(j)
+ do k = 1, n_inact_orb
+ korb = list_inact(k)
+ ! 1 2 1 2 : DIRECT TERM
+ full_occ_2_rdm_aa_mo(korb,jorb,korb,iorb,istate) += 0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate)
+ full_occ_2_rdm_aa_mo(jorb,korb,iorb,korb,istate) += 0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate)
+ ! 1 2 1 2 : EXCHANGE TERM
+ full_occ_2_rdm_aa_mo(jorb,korb,korb,iorb,istate) += -0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate)
+ full_occ_2_rdm_aa_mo(korb,jorb,iorb,korb,istate) += -0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate)
+ enddo
+ enddo
+ enddo
+
+ !! ALPHA INACTIVE - ALPHA INACTIVE
+ do j = 1, n_inact_orb
+ jorb = list_inact(j)
+ do k = 1, n_inact_orb
+ korb = list_inact(k)
+ full_occ_2_rdm_aa_mo(korb,jorb,korb,jorb,istate) += 0.5d0
+ full_occ_2_rdm_aa_mo(korb,jorb,jorb,korb,istate) -= 0.5d0
+ enddo
+ enddo
+
+!!!!!!!!!!
+!!!!!!!!!! if "no_core_density" then you don't put the core part
+!!!!!!!!!! CAN BE USED
+ if (.not.no_core_density)then
+ !! ALPHA ACTIVE - ALPHA CORE
+ do i = 1, n_act_orb
+ iorb = list_act(i)
+ do j = 1, n_act_orb
+ jorb = list_act(j)
+ do k = 1, n_core_orb
+ korb = list_core(k)
+ ! 1 2 1 2 : DIRECT TERM
+ full_occ_2_rdm_aa_mo(korb,jorb,korb,iorb,istate) += 0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate)
+ full_occ_2_rdm_aa_mo(jorb,korb,iorb,korb,istate) += 0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate)
+ ! 1 2 1 2 : EXCHANGE TERM
+ full_occ_2_rdm_aa_mo(jorb,korb,korb,iorb,istate) += -0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate)
+ full_occ_2_rdm_aa_mo(korb,jorb,iorb,korb,istate) += -0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate)
+ enddo
+ enddo
+ enddo
+ !! ALPHA CORE - ALPHA CORE
+
+ do j = 1, n_core_orb
+ jorb = list_core(j)
+ do k = 1, n_core_orb
+ korb = list_core(k)
+ full_occ_2_rdm_aa_mo(korb,jorb,korb,jorb,istate) += 0.5d0
+ full_occ_2_rdm_aa_mo(korb,jorb,jorb,korb,istate) -= 0.5d0
+ enddo
+ enddo
+ endif
+ enddo
+
+ END_PROVIDER
+
+ BEGIN_PROVIDER [double precision, full_occ_2_rdm_bb_mo, (n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb,N_states)]
+ implicit none
+ full_occ_2_rdm_bb_mo = 0.d0
+ integer :: i,j,k,l,iorb,jorb,korb,lorb,istate
+ BEGIN_DOC
+! full_occ_2_rdm_bb_mo(i,j,k,l,istate) = STATE SPECIFIC physicist notation for 2RDM of beta/beta electrons
+!
+!
+!
+! WHERE ALL ORBITALS (i,j,k,l) BELONGS TO ALL OCCUPIED ORBITALS : core, inactive and active
+!
+! THE NORMALIZATION (i.e. sum of diagonal elements) IS SET TO N_{\beta} * (N_{\beta} - 1)/2
+!
+! !!!!! WARNING !!!!! ALL SLATER DETERMINANTS IN PSI_DET MUST BELONG TO AN ACTIVE SPACE DEFINED BY "list_act"
+!
+! !!!!! WARNING !!!!! IF "no_core_density" then all elements involving at least one CORE MO is set to zero
+ END_DOC
+
+ do istate = 1, N_states
+ !! PURE ACTIVE PART beta-beta
+ !!
+ do i = 1, n_act_orb
+ iorb = list_act(i)
+ do j = 1, n_act_orb
+ jorb = list_act(j)
+ do k = 1, n_act_orb
+ korb = list_act(k)
+ do l = 1, n_act_orb
+ lorb = list_act(l)
+ full_occ_2_rdm_bb_mo(lorb,korb,jorb,iorb,istate) = &
+ act_2_rdm_bb_mo(l,k,j,i,istate)
+ enddo
+ enddo
+ enddo
+ enddo
+ !! beta ACTIVE - beta inactive
+ !!
+ do i = 1, n_act_orb
+ iorb = list_act(i)
+ do j = 1, n_act_orb
+ jorb = list_act(j)
+ do k = 1, n_inact_orb
+ korb = list_inact(k)
+ ! 1 2 1 2 : DIRECT TERM
+ full_occ_2_rdm_bb_mo(korb,jorb,korb,iorb,istate) += 0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate)
+ full_occ_2_rdm_bb_mo(jorb,korb,iorb,korb,istate) += 0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate)
+ ! 1 2 1 2 : EXCHANGE TERM
+ full_occ_2_rdm_bb_mo(jorb,korb,korb,iorb,istate) += -0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate)
+ full_occ_2_rdm_bb_mo(korb,jorb,iorb,korb,istate) += -0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate)
+ enddo
+ enddo
+ enddo
+
+ !! beta INACTIVE - beta INACTIVE
+ do j = 1, n_inact_orb
+ jorb = list_inact(j)
+ do k = 1, n_inact_orb
+ korb = list_inact(k)
+ full_occ_2_rdm_bb_mo(korb,jorb,korb,jorb,istate) += 0.5d0
+ full_occ_2_rdm_bb_mo(korb,jorb,jorb,korb,istate) -= 0.5d0
+ enddo
+ enddo
+
+!!!!!!!!!!!!
+!!!!!!!!!!!! if "no_core_density" then you don't put the core part
+!!!!!!!!!!!! CAN BE USED
+ if (.not.no_core_density)then
+ !! beta ACTIVE - beta CORE
+ do i = 1, n_act_orb
+ iorb = list_act(i)
+ do j = 1, n_act_orb
+ jorb = list_act(j)
+ do k = 1, n_core_orb
+ korb = list_core(k)
+ ! 1 2 1 2 : DIRECT TERM
+ full_occ_2_rdm_bb_mo(korb,jorb,korb,iorb,istate) += 0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate)
+ full_occ_2_rdm_bb_mo(jorb,korb,iorb,korb,istate) += 0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate)
+ ! 1 2 1 2 : EXCHANGE TERM
+ full_occ_2_rdm_bb_mo(jorb,korb,korb,iorb,istate) += -0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate)
+ full_occ_2_rdm_bb_mo(korb,jorb,iorb,korb,istate) += -0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate)
+ enddo
+ enddo
+ enddo
+ !! beta CORE - beta CORE
+
+ do j = 1, n_core_orb
+ jorb = list_core(j)
+ do k = 1, n_core_orb
+ korb = list_core(k)
+ full_occ_2_rdm_bb_mo(korb,jorb,korb,jorb,istate) += 0.5d0
+ full_occ_2_rdm_bb_mo(korb,jorb,jorb,korb,istate) -= 0.5d0
+ enddo
+ enddo
+ endif
+ enddo
+
+ END_PROVIDER
+
+ BEGIN_PROVIDER [double precision, full_occ_2_rdm_spin_trace_mo, (n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb,N_states)]
+ implicit none
+ full_occ_2_rdm_spin_trace_mo = 0.d0
+ integer :: i,j,k,l,iorb,jorb,korb,lorb,istate
+ BEGIN_DOC
+! full_occ_2_rdm_bb_mo(i,j,k,l,istate) = STATE SPECIFIC physicist notation for 2RDM of beta/beta electrons
+!
+!
+!
+! WHERE ALL ORBITALS (i,j,k,l) BELONGS TO ALL OCCUPIED ORBITALS : core, inactive and active
+!
+! THE NORMALIZATION (i.e. sum of diagonal elements) IS SET TO N_{elec} * (N_{elec} - 1)/2
+!
+! !!!!! WARNING !!!!! ALL SLATER DETERMINANTS IN PSI_DET MUST BELONG TO AN ACTIVE SPACE DEFINED BY "list_act"
+!
+! !!!!! WARNING !!!!! IF "no_core_density" then all elements involving at least one CORE MO is set to zero
+! The two-electron energy of each state can be computed as:
+!
+! \sum_{i,j,k,l = 1, n_core_inact_act_orb} full_occ_2_rdm_spin_trace_mo(i,j,k,l,istate) * < ii jj | kk ll >
+!
+! with ii = list_core_inact_act(i), jj = list_core_inact_act(j), kk = list_core_inact_act(k), ll = list_core_inact_act(l)
+ END_DOC
+
+ do istate = 1, N_states
+ !!!!!!!!!!!!!!!!
+ !!!!!!!!!!!!!!!!
+ !! PURE ACTIVE PART SPIN-TRACE
+ do i = 1, n_act_orb
+ iorb = list_act(i)
+ do j = 1, n_act_orb
+ jorb = list_act(j)
+ do k = 1, n_act_orb
+ korb = list_act(k)
+ do l = 1, n_act_orb
+ lorb = list_act(l)
+ full_occ_2_rdm_spin_trace_mo(lorb,korb,jorb,iorb,istate) += &
+ act_2_rdm_spin_trace_mo(l,k,j,i,istate)
+ enddo
+ enddo
+ enddo
+ enddo
+
+ !!!!!!!!!!!!!!!!
+ !!!!!!!!!!!!!!!!
+ !!!!! BETA-BETA !!!!!
+ !! beta ACTIVE - beta inactive
+ do i = 1, n_act_orb
+ iorb = list_act(i)
+ do j = 1, n_act_orb
+ jorb = list_act(j)
+ do k = 1, n_inact_orb
+ korb = list_inact(k)
+ ! 1 2 1 2 : DIRECT TERM
+ full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,iorb,istate) += 0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate)
+ full_occ_2_rdm_spin_trace_mo(jorb,korb,iorb,korb,istate) += 0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate)
+ ! 1 2 1 2 : EXCHANGE TERM
+ full_occ_2_rdm_spin_trace_mo(jorb,korb,korb,iorb,istate) += -0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate)
+ full_occ_2_rdm_spin_trace_mo(korb,jorb,iorb,korb,istate) += -0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate)
+ enddo
+ enddo
+ enddo
+ !! beta INACTIVE - beta INACTIVE
+ do j = 1, n_inact_orb
+ jorb = list_inact(j)
+ do k = 1, n_inact_orb
+ korb = list_inact(k)
+ full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,jorb,istate) += 0.5d0
+ full_occ_2_rdm_spin_trace_mo(korb,jorb,jorb,korb,istate) -= 0.5d0
+ enddo
+ enddo
+ if (.not.no_core_density)then
+ !! beta ACTIVE - beta CORE
+ do i = 1, n_act_orb
+ iorb = list_act(i)
+ do j = 1, n_act_orb
+ jorb = list_act(j)
+ do k = 1, n_core_orb
+ korb = list_core(k)
+ ! 1 2 1 2 : DIRECT TERM
+ full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,iorb,istate) += 0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate)
+ full_occ_2_rdm_spin_trace_mo(jorb,korb,iorb,korb,istate) += 0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate)
+ ! 1 2 1 2 : EXCHANGE TERM
+ full_occ_2_rdm_spin_trace_mo(jorb,korb,korb,iorb,istate) += -0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate)
+ full_occ_2_rdm_spin_trace_mo(korb,jorb,iorb,korb,istate) += -0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate)
+ enddo
+ enddo
+ enddo
+ !! beta CORE - beta CORE
+ do j = 1, n_core_orb
+ jorb = list_core(j)
+ do k = 1, n_core_orb
+ korb = list_core(k)
+ full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,jorb,istate) += 0.5d0
+ full_occ_2_rdm_spin_trace_mo(korb,jorb,jorb,korb,istate) -= 0.5d0
+ enddo
+ enddo
+ endif
+
+ !!!!!!!!!!!!!!!!
+ !!!!!!!!!!!!!!!!
+ !!!!! ALPHA-ALPHA !!!!!
+ !! ALPHA ACTIVE - ALPHA inactive
+ do i = 1, n_act_orb
+ iorb = list_act(i)
+ do j = 1, n_act_orb
+ jorb = list_act(j)
+ do k = 1, n_inact_orb
+ korb = list_inact(k)
+ ! 1 2 1 2 : DIRECT TERM
+ full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,iorb,istate) += 0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate)
+ full_occ_2_rdm_spin_trace_mo(jorb,korb,iorb,korb,istate) += 0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate)
+ ! 1 2 1 2 : EXCHANGE TERM
+ full_occ_2_rdm_spin_trace_mo(jorb,korb,korb,iorb,istate) += -0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate)
+ full_occ_2_rdm_spin_trace_mo(korb,jorb,iorb,korb,istate) += -0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate)
+ enddo
+ enddo
+ enddo
+ !! ALPHA INACTIVE - ALPHA INACTIVE
+ do j = 1, n_inact_orb
+ jorb = list_inact(j)
+ do k = 1, n_inact_orb
+ korb = list_inact(k)
+ full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,jorb,istate) += 0.5d0
+ full_occ_2_rdm_spin_trace_mo(korb,jorb,jorb,korb,istate) -= 0.5d0
+ enddo
+ enddo
+ if (.not.no_core_density)then
+ !! ALPHA ACTIVE - ALPHA CORE
+ do i = 1, n_act_orb
+ iorb = list_act(i)
+ do j = 1, n_act_orb
+ jorb = list_act(j)
+ do k = 1, n_core_orb
+ korb = list_core(k)
+ ! 1 2 1 2 : DIRECT TERM
+ full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,iorb,istate) += 0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate)
+ full_occ_2_rdm_spin_trace_mo(jorb,korb,iorb,korb,istate) += 0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate)
+ ! 1 2 1 2 : EXCHANGE TERM
+ full_occ_2_rdm_spin_trace_mo(jorb,korb,korb,iorb,istate) += -0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate)
+ full_occ_2_rdm_spin_trace_mo(korb,jorb,iorb,korb,istate) += -0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate)
+ enddo
+ enddo
+ enddo
+ !! ALPHA CORE - ALPHA CORE
+ do j = 1, n_core_orb
+ jorb = list_core(j)
+ do k = 1, n_core_orb
+ korb = list_core(k)
+ full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,jorb,istate) += 0.5d0
+ full_occ_2_rdm_spin_trace_mo(korb,jorb,jorb,korb,istate) -= 0.5d0
+ enddo
+ enddo
+ endif
+
+ !!!!!!!!!!!!!!!!
+ !!!!!!!!!!!!!!!!
+ !!!!! ALPHA-BETA + BETA-ALPHA !!!!!
+ do i = 1, n_act_orb
+ iorb = list_act(i)
+ do j = 1, n_act_orb
+ jorb = list_act(j)
+ do k = 1, n_inact_orb
+ korb = list_inact(k)
+ ! ALPHA INACTIVE - BETA ACTIVE
+ ! alph beta alph beta
+ full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,iorb,istate) += 0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate)
+ ! beta alph beta alph
+ full_occ_2_rdm_spin_trace_mo(jorb,korb,iorb,korb,istate) += 0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate)
+ ! BETA INACTIVE - ALPHA ACTIVE
+ ! beta alph beta alpha
+ full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,iorb,istate) += 0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate)
+ ! alph beta alph beta
+ full_occ_2_rdm_spin_trace_mo(jorb,korb,iorb,korb,istate) += 0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate)
+ enddo
+ enddo
+ enddo
+ !! ALPHA INACTIVE - BETA INACTIVE
+ do j = 1, n_inact_orb
+ jorb = list_inact(j)
+ do k = 1, n_inact_orb
+ korb = list_inact(k)
+ ! alph beta alph beta
+ full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,jorb,istate) += 0.5D0
+ full_occ_2_rdm_spin_trace_mo(jorb,korb,jorb,korb,istate) += 0.5D0
+ enddo
+ enddo
+
+!!!!!!!!!!!!
+!!!!!!!!!!!! if "no_core_density" then you don't put the core part
+!!!!!!!!!!!! CAN BE USED
+ if (.not.no_core_density)then
+ do i = 1, n_act_orb
+ iorb = list_act(i)
+ do j = 1, n_act_orb
+ jorb = list_act(j)
+ do k = 1, n_core_orb
+ korb = list_core(k)
+ !! BETA ACTIVE - ALPHA CORE
+ ! alph beta alph beta
+ full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,iorb,istate) += 0.5D0 * one_e_dm_mo_beta(jorb,iorb,istate)
+ ! beta alph beta alph
+ full_occ_2_rdm_spin_trace_mo(jorb,korb,iorb,korb,istate) += 0.5D0 * one_e_dm_mo_beta(jorb,iorb,istate)
+ !! ALPHA ACTIVE - BETA CORE
+ ! alph beta alph beta
+ full_occ_2_rdm_spin_trace_mo(jorb,korb,iorb,korb,istate) += 0.5D0 * one_e_dm_mo_alpha(jorb,iorb,istate)
+ ! beta alph beta alph
+ full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,iorb,istate) += 0.5D0 * one_e_dm_mo_alpha(jorb,iorb,istate)
+ enddo
+ enddo
+ enddo
+ !! ALPHA CORE - BETA CORE
+ do j = 1, n_core_orb
+ jorb = list_core(j)
+ do k = 1, n_core_orb
+ korb = list_core(k)
+ ! alph beta alph beta
+ full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,jorb,istate) += 0.5D0
+ full_occ_2_rdm_spin_trace_mo(jorb,korb,jorb,korb,istate) += 0.5D0
+ enddo
+ enddo
+
+ endif
+ enddo
+
+ END_PROVIDER
diff --git a/src/two_body_rdm/orb_range.irp.f b/src/two_body_rdm/orb_range.irp.f
deleted file mode 100644
index 2bcd04dc..00000000
--- a/src/two_body_rdm/orb_range.irp.f
+++ /dev/null
@@ -1,89 +0,0 @@
-
-
-
- BEGIN_PROVIDER [double precision, state_av_act_two_rdm_alpha_alpha_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb)]
- implicit none
- double precision, allocatable :: state_weights(:)
- BEGIN_DOC
-! state_av_act_two_rdm_alpha_alpha_mo(i,j,k,l) = state average physicist two-body rdm restricted to the ACTIVE indices for alpha-alpha electron pairs
-! =
- END_DOC
- allocate(state_weights(N_states))
- state_weights = state_average_weight
- integer :: ispin
- ! condition for alpha/beta spin
- ispin = 1
- state_av_act_two_rdm_alpha_alpha_mo = 0.D0
- call orb_range_two_rdm_state_av(state_av_act_two_rdm_alpha_alpha_mo,n_act_orb,n_act_orb,list_act,list_act_reverse,state_weights,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
-
- END_PROVIDER
-
- BEGIN_PROVIDER [double precision, state_av_act_two_rdm_beta_beta_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb)]
- implicit none
- double precision, allocatable :: state_weights(:)
- BEGIN_DOC
-! state_av_act_two_rdm_beta_beta_mo(i,j,k,l) = state average physicist two-body rdm restricted to the ACTIVE indices for beta-beta electron pairs
-! =
- END_DOC
- allocate(state_weights(N_states))
- state_weights = state_average_weight
- integer :: ispin
- ! condition for alpha/beta spin
- ispin = 2
- state_av_act_two_rdm_beta_beta_mo = 0.d0
- call orb_range_two_rdm_state_av(state_av_act_two_rdm_beta_beta_mo,n_act_orb,n_act_orb,list_act,list_act_reverse,state_weights,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
-
- END_PROVIDER
-
- BEGIN_PROVIDER [double precision, state_av_act_two_rdm_alpha_beta_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb)]
- implicit none
- double precision, allocatable :: state_weights(:)
- BEGIN_DOC
-! state_av_act_two_rdm_alpha_beta_mo(i,j,k,l) = state average physicist two-body rdm restricted to the ACTIVE indices for alpha-beta electron pairs
-! =
- END_DOC
- allocate(state_weights(N_states))
- state_weights = state_average_weight
- integer :: ispin
- ! condition for alpha/beta spin
- print*,''
- print*,''
- print*,''
- print*,'providint state_av_act_two_rdm_alpha_beta_mo '
- ispin = 3
- print*,'ispin = ',ispin
- state_av_act_two_rdm_alpha_beta_mo = 0.d0
- call orb_range_two_rdm_state_av(state_av_act_two_rdm_alpha_beta_mo,n_act_orb,n_act_orb,list_act,list_act_reverse,state_weights,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
-
- END_PROVIDER
-
-
- BEGIN_PROVIDER [double precision, state_av_act_two_rdm_spin_trace_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb)]
- implicit none
- BEGIN_DOC
-! state_av_act_two_rdm_spin_trace_mo(i,j,k,l) = state average physicist spin trace two-body rdm restricted to the ACTIVE indices
-! The active part of the two-electron energy can be computed as:
-!
-! \sum_{i,j,k,l = 1, n_act_orb} state_av_act_two_rdm_spin_trace_mo(i,j,k,l) * < ii jj | kk ll >
-!
-! with ii = list_act(i), jj = list_act(j), kk = list_act(k), ll = list_act(l)
- END_DOC
- double precision, allocatable :: state_weights(:)
- allocate(state_weights(N_states))
- state_weights = state_average_weight
- integer :: ispin
- ! condition for alpha/beta spin
- ispin = 4
- state_av_act_two_rdm_spin_trace_mo = 0.d0
- integer :: i
- double precision :: wall_0,wall_1
- call wall_time(wall_0)
- print*,'providing the state average TWO-RDM ...'
- print*,'psi_det_size = ',psi_det_size
- print*,'N_det = ',N_det
- call orb_range_two_rdm_state_av(state_av_act_two_rdm_spin_trace_mo,n_act_orb,n_act_orb,list_act,list_act_reverse,state_weights,ispin,psi_coef,N_states,size(psi_coef,1))
-
- call wall_time(wall_1)
- print*,'Time to provide the state average TWO-RDM',wall_1 - wall_0
- END_PROVIDER
-
diff --git a/src/two_body_rdm/orb_range_omp.irp.f b/src/two_body_rdm/orb_range_omp.irp.f
deleted file mode 100644
index baa26ced..00000000
--- a/src/two_body_rdm/orb_range_omp.irp.f
+++ /dev/null
@@ -1,85 +0,0 @@
-
- BEGIN_PROVIDER [double precision, state_av_act_two_rdm_openmp_alpha_alpha_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb)]
- implicit none
- double precision, allocatable :: state_weights(:)
- BEGIN_DOC
-! state_av_act_two_rdm_openmp_alpha_alpha_mo(i,j,k,l) = state average physicist two-body rdm restricted to the ACTIVE indices for alpha-alpha electron pairs
-! =
- END_DOC
- allocate(state_weights(N_states))
- state_weights = state_average_weight
- integer :: ispin
- ! condition for alpha/beta spin
- ispin = 1
- state_av_act_two_rdm_openmp_alpha_alpha_mo = 0.D0
- call orb_range_two_rdm_state_av_openmp(state_av_act_two_rdm_openmp_alpha_alpha_mo,n_act_orb,n_act_orb,list_act,state_weights,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
-
- END_PROVIDER
-
- BEGIN_PROVIDER [double precision, state_av_act_two_rdm_openmp_beta_beta_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb)]
- implicit none
- double precision, allocatable :: state_weights(:)
- BEGIN_DOC
-! state_av_act_two_rdm_openmp_beta_beta_mo(i,j,k,l) = state average physicist two-body rdm restricted to the ACTIVE indices for beta-beta electron pairs
-! =
- END_DOC
- allocate(state_weights(N_states))
- state_weights = state_average_weight
- integer :: ispin
- ! condition for alpha/beta spin
- ispin = 2
- state_av_act_two_rdm_openmp_beta_beta_mo = 0.d0
- call orb_range_two_rdm_state_av_openmp(state_av_act_two_rdm_openmp_beta_beta_mo,n_act_orb,n_act_orb,list_act,state_weights,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
-
- END_PROVIDER
-
- BEGIN_PROVIDER [double precision, state_av_act_two_rdm_openmp_alpha_beta_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb)]
- implicit none
- double precision, allocatable :: state_weights(:)
- BEGIN_DOC
-! state_av_act_two_rdm_openmp_alpha_beta_mo(i,j,k,l) = state average physicist two-body rdm restricted to the ACTIVE indices for alpha-beta electron pairs
-! =
- END_DOC
- allocate(state_weights(N_states))
- state_weights = state_average_weight
- integer :: ispin
- ! condition for alpha/beta spin
- print*,''
- print*,''
- print*,''
- print*,'providint state_av_act_two_rdm_openmp_alpha_beta_mo '
- ispin = 3
- print*,'ispin = ',ispin
- state_av_act_two_rdm_openmp_alpha_beta_mo = 0.d0
- call orb_range_two_rdm_state_av_openmp(state_av_act_two_rdm_openmp_alpha_beta_mo,n_act_orb,n_act_orb,list_act,state_weights,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
-
- END_PROVIDER
-
-
- BEGIN_PROVIDER [double precision, state_av_act_two_rdm_openmp_spin_trace_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb)]
- implicit none
- BEGIN_DOC
-! state_av_act_two_rdm_openmp_spin_trace_mo(i,j,k,l) = state average physicist spin trace two-body rdm restricted to the ACTIVE indices
-! The active part of the two-electron energy can be computed as:
-!
-! \sum_{i,j,k,l = 1, n_act_orb} state_av_act_two_rdm_openmp_spin_trace_mo(i,j,k,l) * < ii jj | kk ll >
-!
-! with ii = list_act(i), jj = list_act(j), kk = list_act(k), ll = list_act(l)
- END_DOC
- double precision, allocatable :: state_weights(:)
- allocate(state_weights(N_states))
- state_weights = state_average_weight
- integer :: ispin
- ! condition for alpha/beta spin
- ispin = 4
- state_av_act_two_rdm_openmp_spin_trace_mo = 0.d0
- integer :: i
- double precision :: wall_0,wall_1
- call wall_time(wall_0)
- print*,'providing the state average TWO-RDM ...'
- call orb_range_two_rdm_state_av_openmp(state_av_act_two_rdm_openmp_spin_trace_mo,n_act_orb,n_act_orb,list_act,state_weights,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
-
- call wall_time(wall_1)
- print*,'Time to provide the state average TWO-RDM',wall_1 - wall_0
- END_PROVIDER
-
diff --git a/src/two_body_rdm/state_av_act_2rdm.irp.f b/src/two_body_rdm/state_av_act_2rdm.irp.f
new file mode 100644
index 00000000..d85c3cdb
--- /dev/null
+++ b/src/two_body_rdm/state_av_act_2rdm.irp.f
@@ -0,0 +1,127 @@
+ BEGIN_PROVIDER [double precision, state_av_act_2_rdm_ab_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb)]
+ implicit none
+ double precision, allocatable :: state_weights(:)
+ BEGIN_DOC
+! state_av_act_2_rdm_ab_mo(i,j,k,l) = state average physicist two-body rdm restricted to the ACTIVE indices for alpha-beta electron pairs
+!
+! = \sum_{istate} w(istate) *
+!
+! WHERE ALL ORBITALS (i,j,k,l) BELONGS TO AN ACTIVE SPACE DEFINED BY "list_act"
+!
+! THE NORMALIZATION (i.e. sum of diagonal elements) IS SET TO N_{\alpha}^{act} * N_{\beta}^{act}
+!
+! !!!!! WARNING !!!!! ALL SLATER DETERMINANTS IN PSI_DET MUST BELONG TO AN ACTIVE SPACE DEFINED BY "list_act"
+!
+! !!!!! WARNING !!!!! For efficiency reasons, electron 1 is alpha, electron 2 is beta
+!
+! state_av_act_2_rdm_ab_mo(i,j,k,l) = i:alpha, j:beta, j:alpha, l:beta
+!
+! Therefore you don't necessary have symmetry between electron 1 and 2
+ END_DOC
+ allocate(state_weights(N_states))
+ state_weights = state_average_weight
+ integer :: ispin
+ ! condition for alpha/beta spin
+ print*,''
+ print*,''
+ print*,''
+ print*,'providint state_av_act_2_rdm_ab_mo '
+ ispin = 3
+ print*,'ispin = ',ispin
+ state_av_act_2_rdm_ab_mo = 0.d0
+ call wall_time(wall_1)
+ double precision :: wall_1, wall_2
+ call orb_range_2_rdm_state_av_openmp(state_av_act_2_rdm_ab_mo,n_act_orb,n_act_orb,list_act,state_weights,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
+ call wall_time(wall_2)
+ print*,'Wall time to provide state_av_act_2_rdm_ab_mo',wall_2 - wall_1
+
+ END_PROVIDER
+
+
+ BEGIN_PROVIDER [double precision, state_av_act_2_rdm_aa_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb)]
+ implicit none
+ double precision, allocatable :: state_weights(:)
+ BEGIN_DOC
+! state_av_act_2_rdm_aa_mo(i,j,k,l) = state average physicist two-body rdm restricted to the ACTIVE indices for alpha-alpha electron pairs
+!
+! = \sum_{istate} w(istate) *
+!
+! WHERE ALL ORBITALS (i,j,k,l) BELONGS TO AN ACTIVE SPACE DEFINED BY "list_act"
+!
+! THE NORMALIZATION (i.e. sum of diagonal elements) IS SET TO N_{\alpha}^{act} * (N_{\alpha}^{act} - 1)/2
+!
+! !!!!! WARNING !!!!! ALL SLATER DETERMINANTS IN PSI_DET MUST BELONG TO AN ACTIVE SPACE DEFINED BY "list_act"
+ END_DOC
+ allocate(state_weights(N_states))
+ state_weights = state_average_weight
+ integer :: ispin
+ ! condition for alpha/beta spin
+ ispin = 1
+ state_av_act_2_rdm_aa_mo = 0.D0
+ call wall_time(wall_1)
+ double precision :: wall_1, wall_2
+ call orb_range_2_rdm_state_av_openmp(state_av_act_2_rdm_aa_mo,n_act_orb,n_act_orb,list_act,state_weights,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
+ call wall_time(wall_2)
+ print*,'Wall time to provide state_av_act_2_rdm_aa_mo',wall_2 - wall_1
+
+ END_PROVIDER
+
+ BEGIN_PROVIDER [double precision, state_av_act_2_rdm_bb_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb)]
+ implicit none
+ double precision, allocatable :: state_weights(:)
+ BEGIN_DOC
+! state_av_act_2_rdm_bb_mo(i,j,k,l) = state average physicist two-body rdm restricted to the ACTIVE indices for beta-beta electron pairs
+!
+! = \sum_{istate} w(istate) *
+!
+! WHERE ALL ORBITALS (i,j,k,l) BELONGS TO AN ACTIVE SPACE DEFINED BY "list_act"
+!
+! THE NORMALIZATION (i.e. sum of diagonal elements) IS SET TO N_{\beta}^{act} * (N_{\beta}^{act} - 1)/2
+!
+! !!!!! WARNING !!!!! ALL SLATER DETERMINANTS IN PSI_DET MUST BELONG TO AN ACTIVE SPACE DEFINED BY "list_act"
+ END_DOC
+ allocate(state_weights(N_states))
+ state_weights = state_average_weight
+ integer :: ispin
+ ! condition for alpha/beta spin
+ ispin = 2
+ state_av_act_2_rdm_bb_mo = 0.d0
+ call wall_time(wall_1)
+ double precision :: wall_1, wall_2
+ call orb_range_2_rdm_state_av_openmp(state_av_act_2_rdm_bb_mo,n_act_orb,n_act_orb,list_act,state_weights,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
+ call wall_time(wall_2)
+ print*,'Wall time to provide state_av_act_2_rdm_bb_mo',wall_2 - wall_1
+
+ END_PROVIDER
+
+
+ BEGIN_PROVIDER [double precision, state_av_act_2_rdm_spin_trace_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb)]
+ implicit none
+ BEGIN_DOC
+! state_av_act_2_rdm_spin_trace_mo(i,j,k,l) = state average physicist spin trace two-body rdm restricted to the ACTIVE indices
+!
+! = \sum_{istate} w(istate) * \sum_{sigma,sigma'}
+!
+! WHERE ALL ORBITALS (i,j,k,l) BELONGS TO AN ACTIVE SPACE DEFINED BY "list_act"
+!
+! THE NORMALIZATION (i.e. sum of diagonal elements) IS SET TO N_{elec} * (N_{elec} - 1)/2
+!
+! !!!!! WARNING !!!!! ALL SLATER DETERMINANTS IN PSI_DET MUST BELONG TO AN ACTIVE SPACE DEFINED BY "list_act"
+ END_DOC
+ double precision, allocatable :: state_weights(:)
+ allocate(state_weights(N_states))
+ state_weights = state_average_weight
+ integer :: ispin
+ ! condition for alpha/beta spin
+ ispin = 4
+ state_av_act_2_rdm_spin_trace_mo = 0.d0
+ integer :: i
+ call wall_time(wall_1)
+ double precision :: wall_1, wall_2
+ print*,'providing state_av_act_2_rdm_spin_trace_mo '
+ call orb_range_2_rdm_state_av_openmp(state_av_act_2_rdm_spin_trace_mo,n_act_orb,n_act_orb,list_act,state_weights,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
+
+ call wall_time(wall_2)
+ print*,'Time to provide state_av_act_2_rdm_spin_trace_mo',wall_2 - wall_1
+ END_PROVIDER
+
diff --git a/src/two_body_rdm/state_av_full_orb_2_rdm.irp.f b/src/two_body_rdm/state_av_full_orb_2_rdm.irp.f
new file mode 100644
index 00000000..b3a5fe65
--- /dev/null
+++ b/src/two_body_rdm/state_av_full_orb_2_rdm.irp.f
@@ -0,0 +1,537 @@
+
+ BEGIN_PROVIDER [double precision, state_av_full_occ_2_rdm_ab_mo, (n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb)]
+ implicit none
+ state_av_full_occ_2_rdm_ab_mo = 0.d0
+ integer :: i,j,k,l,iorb,jorb,korb,lorb
+ BEGIN_DOC
+! state_av_full_occ_2_rdm_ab_mo(i,j,k,l) = STATE AVERAGE physicist notation for 2RDM of alpha/beta electrons
+!
+! = \sum_{istate} w(istate) *
+!
+! WHERE ALL ORBITALS (i,j,k,l) BELONGS TO ALL OCCUPIED ORBITALS : core, inactive and active
+!
+! THE NORMALIZATION (i.e. sum of diagonal elements) IS SET TO N_{\alpha} * N_{\beta}
+!
+! !!!!! WARNING !!!!! ALL SLATER DETERMINANTS IN PSI_DET MUST BELONG TO AN ACTIVE SPACE DEFINED BY "list_act"
+!
+! !!!!! WARNING !!!!! For efficiency reasons, electron 1 is ALPHA, electron 2 is BETA
+!
+! state_av_full_occ_2_rdm_ab_mo(i,j,k,l) = i:alpha, j:beta, j:alpha, l:beta
+!
+! Therefore you don't necessary have symmetry between electron 1 and 2
+!
+! !!!!! WARNING !!!!! IF "no_core_density" then all elements involving at least one CORE MO is set to zero
+ END_DOC
+ state_av_full_occ_2_rdm_ab_mo = 0.d0
+ do i = 1, n_act_orb
+ iorb = list_act(i)
+ do j = 1, n_act_orb
+ jorb = list_act(j)
+ do k = 1, n_act_orb
+ korb = list_act(k)
+ do l = 1, n_act_orb
+ lorb = list_act(l)
+ ! alph beta alph beta
+ state_av_full_occ_2_rdm_ab_mo(lorb,korb,jorb,iorb) = &
+ state_av_act_2_rdm_ab_mo(l,k,j,i)
+ enddo
+ enddo
+ enddo
+ enddo
+ !! BETA ACTIVE - ALPHA inactive
+ !!
+ do i = 1, n_act_orb
+ iorb = list_act(i)
+ do j = 1, n_act_orb
+ jorb = list_act(j)
+ do k = 1, n_inact_orb
+ korb = list_inact(k)
+ ! alph beta alph beta
+ state_av_full_occ_2_rdm_ab_mo(korb,jorb,korb,iorb) = one_e_dm_mo_beta_average(jorb,iorb)
+ enddo
+ enddo
+ enddo
+
+ !! ALPHA ACTIVE - BETA inactive
+ !!
+ do i = 1, n_act_orb
+ iorb = list_act(i)
+ do j = 1, n_act_orb
+ jorb = list_act(j)
+ do k = 1, n_inact_orb
+ korb = list_inact(k)
+ ! alph beta alph beta
+ state_av_full_occ_2_rdm_ab_mo(jorb,korb,iorb,korb) = one_e_dm_mo_alpha_average(jorb,iorb)
+ enddo
+ enddo
+ enddo
+
+ !! ALPHA INACTIVE - BETA INACTIVE
+ !!
+ do j = 1, n_inact_orb
+ jorb = list_inact(j)
+ do k = 1, n_inact_orb
+ korb = list_inact(k)
+ ! alph beta alph beta
+ state_av_full_occ_2_rdm_ab_mo(korb,jorb,korb,jorb) = 1.D0
+ enddo
+ enddo
+
+!!!!!!!!!!!!
+!!!!!!!!!!!! if "no_core_density" then you don't put the core part
+!!!!!!!!!!!! CAN BE USED
+ if (.not.no_core_density)then
+ !! BETA ACTIVE - ALPHA CORE
+ !!
+ do i = 1, n_act_orb
+ iorb = list_act(i)
+ do j = 1, n_act_orb
+ jorb = list_act(j)
+ do k = 1, n_core_orb
+ korb = list_core(k)
+ ! alph beta alph beta
+ state_av_full_occ_2_rdm_ab_mo(korb,jorb,korb,iorb) = one_e_dm_mo_beta_average(jorb,iorb)
+ enddo
+ enddo
+ enddo
+
+ !! ALPHA ACTIVE - BETA CORE
+ !!
+ do i = 1, n_act_orb
+ iorb = list_act(i)
+ do j = 1, n_act_orb
+ jorb = list_act(j)
+ do k = 1, n_core_orb
+ korb = list_core(k)
+ ! alph beta alph beta
+ state_av_full_occ_2_rdm_ab_mo(jorb,korb,iorb,korb) = one_e_dm_mo_alpha_average(jorb,iorb)
+ enddo
+ enddo
+ enddo
+
+ !! ALPHA CORE - BETA CORE
+ !!
+ do j = 1, n_core_orb
+ jorb = list_core(j)
+ do k = 1, n_core_orb
+ korb = list_core(k)
+ ! alph beta alph beta
+ state_av_full_occ_2_rdm_ab_mo(korb,jorb,korb,jorb) = 1.D0
+ enddo
+ enddo
+ endif
+
+ END_PROVIDER
+
+
+ BEGIN_PROVIDER [double precision, state_av_full_occ_2_rdm_aa_mo, (n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb)]
+ implicit none
+ state_av_full_occ_2_rdm_aa_mo = 0.d0
+ integer :: i,j,k,l,iorb,jorb,korb,lorb
+ BEGIN_DOC
+! state_av_full_occ_2_rdm_aa_mo(i,j,k,l) = STATE AVERAGE physicist notation for 2RDM of alpha/alpha electrons
+!
+! = \sum_{istate} w(istate) *
+!
+! WHERE ALL ORBITALS (i,j,k,l) BELONGS TO ALL OCCUPIED ORBITALS : core, inactive and active
+!
+! THE NORMALIZATION (i.e. sum of diagonal elements) IS SET TO N_{\alpha} * (N_{\alpha} - 1)/2
+!
+! !!!!! WARNING !!!!! ALL SLATER DETERMINANTS IN PSI_DET MUST BELONG TO AN ACTIVE SPACE DEFINED BY "list_act"
+!
+! !!!!! WARNING !!!!! IF "no_core_density" then all elements involving at least one CORE MO is set to zero
+ END_DOC
+
+ !! PURE ACTIVE PART ALPHA-ALPHA
+ !!
+ do i = 1, n_act_orb
+ iorb = list_act(i)
+ do j = 1, n_act_orb
+ jorb = list_act(j)
+ do k = 1, n_act_orb
+ korb = list_act(k)
+ do l = 1, n_act_orb
+ lorb = list_act(l)
+ state_av_full_occ_2_rdm_aa_mo(lorb,korb,jorb,iorb) = &
+ state_av_act_2_rdm_aa_mo(l,k,j,i)
+ enddo
+ enddo
+ enddo
+ enddo
+ !! ALPHA ACTIVE - ALPHA inactive
+ !!
+ do i = 1, n_act_orb
+ iorb = list_act(i)
+ do j = 1, n_act_orb
+ jorb = list_act(j)
+ do k = 1, n_inact_orb
+ korb = list_inact(k)
+ ! 1 2 1 2 : DIRECT TERM
+ state_av_full_occ_2_rdm_aa_mo(korb,jorb,korb,iorb) += 0.5d0 * one_e_dm_mo_alpha_average(jorb,iorb)
+ state_av_full_occ_2_rdm_aa_mo(jorb,korb,iorb,korb) += 0.5d0 * one_e_dm_mo_alpha_average(jorb,iorb)
+ ! 1 2 1 2 : EXCHANGE TERM
+ state_av_full_occ_2_rdm_aa_mo(jorb,korb,korb,iorb) += -0.5d0 * one_e_dm_mo_alpha_average(jorb,iorb)
+ state_av_full_occ_2_rdm_aa_mo(korb,jorb,iorb,korb) += -0.5d0 * one_e_dm_mo_alpha_average(jorb,iorb)
+ enddo
+ enddo
+ enddo
+
+ !! ALPHA INACTIVE - ALPHA INACTIVE
+ do j = 1, n_inact_orb
+ jorb = list_inact(j)
+ do k = 1, n_inact_orb
+ korb = list_inact(k)
+ state_av_full_occ_2_rdm_aa_mo(korb,jorb,korb,jorb) += 0.5d0
+ state_av_full_occ_2_rdm_aa_mo(korb,jorb,jorb,korb) -= 0.5d0
+ enddo
+ enddo
+
+!!!!!!!!!!
+!!!!!!!!!! if "no_core_density" then you don't put the core part
+!!!!!!!!!! CAN BE USED
+ if (.not.no_core_density)then
+ !! ALPHA ACTIVE - ALPHA CORE
+ do i = 1, n_act_orb
+ iorb = list_act(i)
+ do j = 1, n_act_orb
+ jorb = list_act(j)
+ do k = 1, n_core_orb
+ korb = list_core(k)
+ ! 1 2 1 2 : DIRECT TERM
+ state_av_full_occ_2_rdm_aa_mo(korb,jorb,korb,iorb) += 0.5d0 * one_e_dm_mo_alpha_average(jorb,iorb)
+ state_av_full_occ_2_rdm_aa_mo(jorb,korb,iorb,korb) += 0.5d0 * one_e_dm_mo_alpha_average(jorb,iorb)
+ ! 1 2 1 2 : EXCHANGE TERM
+ state_av_full_occ_2_rdm_aa_mo(jorb,korb,korb,iorb) += -0.5d0 * one_e_dm_mo_alpha_average(jorb,iorb)
+ state_av_full_occ_2_rdm_aa_mo(korb,jorb,iorb,korb) += -0.5d0 * one_e_dm_mo_alpha_average(jorb,iorb)
+ enddo
+ enddo
+ enddo
+ !! ALPHA CORE - ALPHA CORE
+
+ do j = 1, n_core_orb
+ jorb = list_core(j)
+ do k = 1, n_core_orb
+ korb = list_core(k)
+ state_av_full_occ_2_rdm_aa_mo(korb,jorb,korb,jorb) += 0.5d0
+ state_av_full_occ_2_rdm_aa_mo(korb,jorb,jorb,korb) -= 0.5d0
+ enddo
+ enddo
+ endif
+
+ END_PROVIDER
+
+ BEGIN_PROVIDER [double precision, state_av_full_occ_2_rdm_bb_mo, (n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb)]
+ implicit none
+ state_av_full_occ_2_rdm_bb_mo = 0.d0
+ integer :: i,j,k,l,iorb,jorb,korb,lorb
+ BEGIN_DOC
+! state_av_full_occ_2_rdm_bb_mo(i,j,k,l) = STATE AVERAGE physicist notation for 2RDM of beta/beta electrons
+!
+! = \sum_{istate} w(istate) *
+!
+! WHERE ALL ORBITALS (i,j,k,l) BELONGS TO ALL OCCUPIED ORBITALS : core, inactive and active
+!
+! THE NORMALIZATION (i.e. sum of diagonal elements) IS SET TO N_{\beta} * (N_{\beta} - 1)/2
+!
+! !!!!! WARNING !!!!! ALL SLATER DETERMINANTS IN PSI_DET MUST BELONG TO AN ACTIVE SPACE DEFINED BY "list_act"
+!
+! !!!!! WARNING !!!!! IF "no_core_density" then all elements involving at least one CORE MO is set to zero
+ END_DOC
+
+ !! PURE ACTIVE PART beta-beta
+ !!
+ do i = 1, n_act_orb
+ iorb = list_act(i)
+ do j = 1, n_act_orb
+ jorb = list_act(j)
+ do k = 1, n_act_orb
+ korb = list_act(k)
+ do l = 1, n_act_orb
+ lorb = list_act(l)
+ state_av_full_occ_2_rdm_bb_mo(lorb,korb,jorb,iorb) = &
+ state_av_act_2_rdm_bb_mo(l,k,j,i)
+ enddo
+ enddo
+ enddo
+ enddo
+ !! beta ACTIVE - beta inactive
+ !!
+ do i = 1, n_act_orb
+ iorb = list_act(i)
+ do j = 1, n_act_orb
+ jorb = list_act(j)
+ do k = 1, n_inact_orb
+ korb = list_inact(k)
+ ! 1 2 1 2 : DIRECT TERM
+ state_av_full_occ_2_rdm_bb_mo(korb,jorb,korb,iorb) += 0.5d0 * one_e_dm_mo_beta_average(jorb,iorb)
+ state_av_full_occ_2_rdm_bb_mo(jorb,korb,iorb,korb) += 0.5d0 * one_e_dm_mo_beta_average(jorb,iorb)
+ ! 1 2 1 2 : EXCHANGE TERM
+ state_av_full_occ_2_rdm_bb_mo(jorb,korb,korb,iorb) += -0.5d0 * one_e_dm_mo_beta_average(jorb,iorb)
+ state_av_full_occ_2_rdm_bb_mo(korb,jorb,iorb,korb) += -0.5d0 * one_e_dm_mo_beta_average(jorb,iorb)
+ enddo
+ enddo
+ enddo
+
+ !! beta INACTIVE - beta INACTIVE
+ do j = 1, n_inact_orb
+ jorb = list_inact(j)
+ do k = 1, n_inact_orb
+ korb = list_inact(k)
+ state_av_full_occ_2_rdm_bb_mo(korb,jorb,korb,jorb) += 0.5d0
+ state_av_full_occ_2_rdm_bb_mo(korb,jorb,jorb,korb) -= 0.5d0
+ enddo
+ enddo
+
+!!!!!!!!!!!!
+!!!!!!!!!!!! if "no_core_density" then you don't put the core part
+!!!!!!!!!!!! CAN BE USED
+ if (.not.no_core_density)then
+ !! beta ACTIVE - beta CORE
+ do i = 1, n_act_orb
+ iorb = list_act(i)
+ do j = 1, n_act_orb
+ jorb = list_act(j)
+ do k = 1, n_core_orb
+ korb = list_core(k)
+ ! 1 2 1 2 : DIRECT TERM
+ state_av_full_occ_2_rdm_bb_mo(korb,jorb,korb,iorb) += 0.5d0 * one_e_dm_mo_beta_average(jorb,iorb)
+ state_av_full_occ_2_rdm_bb_mo(jorb,korb,iorb,korb) += 0.5d0 * one_e_dm_mo_beta_average(jorb,iorb)
+ ! 1 2 1 2 : EXCHANGE TERM
+ state_av_full_occ_2_rdm_bb_mo(jorb,korb,korb,iorb) += -0.5d0 * one_e_dm_mo_beta_average(jorb,iorb)
+ state_av_full_occ_2_rdm_bb_mo(korb,jorb,iorb,korb) += -0.5d0 * one_e_dm_mo_beta_average(jorb,iorb)
+ enddo
+ enddo
+ enddo
+ !! beta CORE - beta CORE
+
+ do j = 1, n_core_orb
+ jorb = list_core(j)
+ do k = 1, n_core_orb
+ korb = list_core(k)
+ state_av_full_occ_2_rdm_bb_mo(korb,jorb,korb,jorb) += 0.5d0
+ state_av_full_occ_2_rdm_bb_mo(korb,jorb,jorb,korb) -= 0.5d0
+ enddo
+ enddo
+ endif
+
+ END_PROVIDER
+
+ BEGIN_PROVIDER [double precision, state_av_full_occ_2_rdm_spin_trace_mo, (n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb)]
+ implicit none
+ state_av_full_occ_2_rdm_spin_trace_mo = 0.d0
+ integer :: i,j,k,l,iorb,jorb,korb,lorb
+ BEGIN_DOC
+! state_av_full_occ_2_rdm_bb_mo(i,j,k,l) = STATE AVERAGE physicist notation for 2RDM of beta/beta electrons
+!
+! = \sum_{istate} w(istate) * \sum_{sigma,sigma'}
+!
+!
+! WHERE ALL ORBITALS (i,j,k,l) BELONGS TO ALL OCCUPIED ORBITALS : core, inactive and active
+!
+! THE NORMALIZATION (i.e. sum of diagonal elements) IS SET TO N_{elec} * (N_{elec} - 1)/2
+!
+! !!!!! WARNING !!!!! ALL SLATER DETERMINANTS IN PSI_DET MUST BELONG TO AN ACTIVE SPACE DEFINED BY "list_act"
+!
+! !!!!! WARNING !!!!! IF "no_core_density" then all elements involving at least one CORE MO is set to zero
+ END_DOC
+
+ !!!!!!!!!!!!!!!!
+ !!!!!!!!!!!!!!!!
+ !! PURE ACTIVE PART SPIN-TRACE
+ do i = 1, n_act_orb
+ iorb = list_act(i)
+ do j = 1, n_act_orb
+ jorb = list_act(j)
+ do k = 1, n_act_orb
+ korb = list_act(k)
+ do l = 1, n_act_orb
+ lorb = list_act(l)
+ state_av_full_occ_2_rdm_spin_trace_mo(lorb,korb,jorb,iorb) += &
+ state_av_act_2_rdm_spin_trace_mo(l,k,j,i)
+ enddo
+ enddo
+ enddo
+ enddo
+
+ !!!!!!!!!!!!!!!!
+ !!!!!!!!!!!!!!!!
+ !!!!! BETA-BETA !!!!!
+ !! beta ACTIVE - beta inactive
+ do i = 1, n_act_orb
+ iorb = list_act(i)
+ do j = 1, n_act_orb
+ jorb = list_act(j)
+ do k = 1, n_inact_orb
+ korb = list_inact(k)
+ ! 1 2 1 2 : DIRECT TERM
+ state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,iorb) += 0.5d0 * one_e_dm_mo_beta_average(jorb,iorb)
+ state_av_full_occ_2_rdm_spin_trace_mo(jorb,korb,iorb,korb) += 0.5d0 * one_e_dm_mo_beta_average(jorb,iorb)
+ ! 1 2 1 2 : EXCHANGE TERM
+ state_av_full_occ_2_rdm_spin_trace_mo(jorb,korb,korb,iorb) += -0.5d0 * one_e_dm_mo_beta_average(jorb,iorb)
+ state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,iorb,korb) += -0.5d0 * one_e_dm_mo_beta_average(jorb,iorb)
+ enddo
+ enddo
+ enddo
+ !! beta INACTIVE - beta INACTIVE
+ do j = 1, n_inact_orb
+ jorb = list_inact(j)
+ do k = 1, n_inact_orb
+ korb = list_inact(k)
+ state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,jorb) += 0.5d0
+ state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,jorb,korb) -= 0.5d0
+ enddo
+ enddo
+ if (.not.no_core_density)then
+ !! beta ACTIVE - beta CORE
+ do i = 1, n_act_orb
+ iorb = list_act(i)
+ do j = 1, n_act_orb
+ jorb = list_act(j)
+ do k = 1, n_core_orb
+ korb = list_core(k)
+ ! 1 2 1 2 : DIRECT TERM
+ state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,iorb) += 0.5d0 * one_e_dm_mo_beta_average(jorb,iorb)
+ state_av_full_occ_2_rdm_spin_trace_mo(jorb,korb,iorb,korb) += 0.5d0 * one_e_dm_mo_beta_average(jorb,iorb)
+ ! 1 2 1 2 : EXCHANGE TERM
+ state_av_full_occ_2_rdm_spin_trace_mo(jorb,korb,korb,iorb) += -0.5d0 * one_e_dm_mo_beta_average(jorb,iorb)
+ state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,iorb,korb) += -0.5d0 * one_e_dm_mo_beta_average(jorb,iorb)
+ enddo
+ enddo
+ enddo
+ !! beta CORE - beta CORE
+ do j = 1, n_core_orb
+ jorb = list_core(j)
+ do k = 1, n_core_orb
+ korb = list_core(k)
+ state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,jorb) += 0.5d0
+ state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,jorb,korb) -= 0.5d0
+ enddo
+ enddo
+ endif
+
+ !!!!!!!!!!!!!!!!
+ !!!!!!!!!!!!!!!!
+ !!!!! ALPHA-ALPHA !!!!!
+ !! ALPHA ACTIVE - ALPHA inactive
+ do i = 1, n_act_orb
+ iorb = list_act(i)
+ do j = 1, n_act_orb
+ jorb = list_act(j)
+ do k = 1, n_inact_orb
+ korb = list_inact(k)
+ ! 1 2 1 2 : DIRECT TERM
+ state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,iorb) += 0.5d0 * one_e_dm_mo_alpha_average(jorb,iorb)
+ state_av_full_occ_2_rdm_spin_trace_mo(jorb,korb,iorb,korb) += 0.5d0 * one_e_dm_mo_alpha_average(jorb,iorb)
+ ! 1 2 1 2 : EXCHANGE TERM
+ state_av_full_occ_2_rdm_spin_trace_mo(jorb,korb,korb,iorb) += -0.5d0 * one_e_dm_mo_alpha_average(jorb,iorb)
+ state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,iorb,korb) += -0.5d0 * one_e_dm_mo_alpha_average(jorb,iorb)
+ enddo
+ enddo
+ enddo
+ !! ALPHA INACTIVE - ALPHA INACTIVE
+ do j = 1, n_inact_orb
+ jorb = list_inact(j)
+ do k = 1, n_inact_orb
+ korb = list_inact(k)
+ state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,jorb) += 0.5d0
+ state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,jorb,korb) -= 0.5d0
+ enddo
+ enddo
+ if (.not.no_core_density)then
+ !! ALPHA ACTIVE - ALPHA CORE
+ do i = 1, n_act_orb
+ iorb = list_act(i)
+ do j = 1, n_act_orb
+ jorb = list_act(j)
+ do k = 1, n_core_orb
+ korb = list_core(k)
+ ! 1 2 1 2 : DIRECT TERM
+ state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,iorb) += 0.5d0 * one_e_dm_mo_alpha_average(jorb,iorb)
+ state_av_full_occ_2_rdm_spin_trace_mo(jorb,korb,iorb,korb) += 0.5d0 * one_e_dm_mo_alpha_average(jorb,iorb)
+ ! 1 2 1 2 : EXCHANGE TERM
+ state_av_full_occ_2_rdm_spin_trace_mo(jorb,korb,korb,iorb) += -0.5d0 * one_e_dm_mo_alpha_average(jorb,iorb)
+ state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,iorb,korb) += -0.5d0 * one_e_dm_mo_alpha_average(jorb,iorb)
+ enddo
+ enddo
+ enddo
+ !! ALPHA CORE - ALPHA CORE
+ do j = 1, n_core_orb
+ jorb = list_core(j)
+ do k = 1, n_core_orb
+ korb = list_core(k)
+ state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,jorb) += 0.5d0
+ state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,jorb,korb) -= 0.5d0
+ enddo
+ enddo
+ endif
+
+ !!!!!!!!!!!!!!!!
+ !!!!!!!!!!!!!!!!
+ !!!!! ALPHA-BETA + BETA-ALPHA !!!!!
+ do i = 1, n_act_orb
+ iorb = list_act(i)
+ do j = 1, n_act_orb
+ jorb = list_act(j)
+ do k = 1, n_inact_orb
+ korb = list_inact(k)
+ ! ALPHA INACTIVE - BETA ACTIVE
+ ! alph beta alph beta
+ state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,iorb) += 0.5d0 * one_e_dm_mo_beta_average(jorb,iorb)
+ ! beta alph beta alph
+ state_av_full_occ_2_rdm_spin_trace_mo(jorb,korb,iorb,korb) += 0.5d0 * one_e_dm_mo_beta_average(jorb,iorb)
+ ! BETA INACTIVE - ALPHA ACTIVE
+ ! beta alph beta alpha
+ state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,iorb) += 0.5d0 * one_e_dm_mo_alpha_average(jorb,iorb)
+ ! alph beta alph beta
+ state_av_full_occ_2_rdm_spin_trace_mo(jorb,korb,iorb,korb) += 0.5d0 * one_e_dm_mo_alpha_average(jorb,iorb)
+ enddo
+ enddo
+ enddo
+ !! ALPHA INACTIVE - BETA INACTIVE
+ do j = 1, n_inact_orb
+ jorb = list_inact(j)
+ do k = 1, n_inact_orb
+ korb = list_inact(k)
+ ! alph beta alph beta
+ state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,jorb) += 0.5D0
+ state_av_full_occ_2_rdm_spin_trace_mo(jorb,korb,jorb,korb) += 0.5D0
+ enddo
+ enddo
+
+!!!!!!!!!!!!
+!!!!!!!!!!!! if "no_core_density" then you don't put the core part
+!!!!!!!!!!!! CAN BE USED
+ if (.not.no_core_density)then
+ do i = 1, n_act_orb
+ iorb = list_act(i)
+ do j = 1, n_act_orb
+ jorb = list_act(j)
+ do k = 1, n_core_orb
+ korb = list_core(k)
+ !! BETA ACTIVE - ALPHA CORE
+ ! alph beta alph beta
+ state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,iorb) += 0.5D0 * one_e_dm_mo_beta_average(jorb,iorb)
+ ! beta alph beta alph
+ state_av_full_occ_2_rdm_spin_trace_mo(jorb,korb,iorb,korb) += 0.5D0 * one_e_dm_mo_beta_average(jorb,iorb)
+ !! ALPHA ACTIVE - BETA CORE
+ ! alph beta alph beta
+ state_av_full_occ_2_rdm_spin_trace_mo(jorb,korb,iorb,korb) += 0.5D0 * one_e_dm_mo_alpha_average(jorb,iorb)
+ ! beta alph beta alph
+ state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,iorb) += 0.5D0 * one_e_dm_mo_alpha_average(jorb,iorb)
+ enddo
+ enddo
+ enddo
+ !! ALPHA CORE - BETA CORE
+ do j = 1, n_core_orb
+ jorb = list_core(j)
+ do k = 1, n_core_orb
+ korb = list_core(k)
+ ! alph beta alph beta
+ state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,jorb) += 0.5D0
+ state_av_full_occ_2_rdm_spin_trace_mo(jorb,korb,jorb,korb) += 0.5D0
+ enddo
+ enddo
+
+ endif
+
+ END_PROVIDER
diff --git a/src/two_body_rdm/test_2_rdm.irp.f b/src/two_body_rdm/test_2_rdm.irp.f
new file mode 100644
index 00000000..123261d8
--- /dev/null
+++ b/src/two_body_rdm/test_2_rdm.irp.f
@@ -0,0 +1,8 @@
+program test_2_rdm
+ implicit none
+ read_wf = .True.
+ touch read_wf
+ call routine_active_only
+ call routine_full_mos
+end
+
diff --git a/src/two_body_rdm/two_rdm.irp.f b/src/two_body_rdm/two_rdm.irp.f
deleted file mode 100644
index c162f365..00000000
--- a/src/two_body_rdm/two_rdm.irp.f
+++ /dev/null
@@ -1,62 +0,0 @@
- BEGIN_PROVIDER [double precision, two_rdm_alpha_beta_mo, (mo_num,mo_num,mo_num,mo_num,N_states)]
-&BEGIN_PROVIDER [double precision, two_rdm_alpha_alpha_mo, (mo_num,mo_num,mo_num,mo_num,N_states)]
-&BEGIN_PROVIDER [double precision, two_rdm_beta_beta_mo, (mo_num,mo_num,mo_num,mo_num,N_states)]
- implicit none
- BEGIN_DOC
- ! two_rdm_alpha_beta(i,j,k,l) =
- ! 1 1 2 2 = chemist notations
- ! note that no 1/2 factor is introduced in order to take into acccount for the spin symmetry
- !
- END_DOC
- integer :: dim1,dim2,dim3,dim4
- double precision :: cpu_0,cpu_1
- dim1 = mo_num
- dim2 = mo_num
- dim3 = mo_num
- dim4 = mo_num
- two_rdm_alpha_beta_mo = 0.d0
- two_rdm_alpha_alpha_mo= 0.d0
- two_rdm_beta_beta_mo = 0.d0
- print*,'providing two_rdm_alpha_beta ...'
- call wall_time(cpu_0)
- call all_two_rdm_dm_nstates(two_rdm_alpha_alpha_mo,two_rdm_beta_beta_mo,two_rdm_alpha_beta_mo,dim1,dim2,dim3,dim4,psi_coef,size(psi_coef,2),size(psi_coef,1))
- call wall_time(cpu_1)
- print*,'two_rdm_alpha_beta provided in',dabs(cpu_1-cpu_0)
-
-END_PROVIDER
-
-
- BEGIN_PROVIDER [double precision, two_rdm_alpha_beta_mo_physicist, (mo_num,mo_num,mo_num,mo_num,N_states)]
-&BEGIN_PROVIDER [double precision, two_rdm_alpha_alpha_mo_physicist, (mo_num,mo_num,mo_num,mo_num,N_states)]
-&BEGIN_PROVIDER [double precision, two_rdm_beta_beta_mo_physicist, (mo_num,mo_num,mo_num,mo_num,N_states)]
- implicit none
- BEGIN_DOC
- ! two_rdm_alpha_beta_mo_physicist,(i,j,k,l) =
- ! 1 2 1 2 = physicist notations
- ! note that no 1/2 factor is introduced in order to take into acccount for the spin symmetry
- !
- END_DOC
- integer :: i,j,k,l,istate
- double precision :: cpu_0,cpu_1
- two_rdm_alpha_beta_mo_physicist = 0.d0
- print*,'providing two_rdm_alpha_beta_mo_physicist ...'
- call wall_time(cpu_0)
- do istate = 1, N_states
- do i = 1, mo_num
- do j = 1, mo_num
- do k = 1, mo_num
- do l = 1, mo_num
- ! 1 2 1 2 1 1 2 2
- two_rdm_alpha_beta_mo_physicist(l,k,i,j,istate) = two_rdm_alpha_beta_mo(i,l,j,k,istate)
- two_rdm_alpha_alpha_mo_physicist(l,k,i,j,istate) = two_rdm_alpha_alpha_mo(i,l,j,k,istate)
- two_rdm_beta_beta_mo_physicist(l,k,i,j,istate) = two_rdm_beta_beta_mo(i,l,j,k,istate)
- enddo
- enddo
- enddo
- enddo
- enddo
- call wall_time(cpu_1)
- print*,'two_rdm_alpha_beta_mo_physicist provided in',dabs(cpu_1-cpu_0)
-
-END_PROVIDER
-
diff --git a/src/two_rdm_routines/NEED b/src/two_rdm_routines/NEED
new file mode 100644
index 00000000..711fbf96
--- /dev/null
+++ b/src/two_rdm_routines/NEED
@@ -0,0 +1 @@
+davidson_undressed
diff --git a/src/two_body_rdm/orb_range_routines.irp.f b/src/two_rdm_routines/davidson_like_2rdm.irp.f
similarity index 60%
rename from src/two_body_rdm/orb_range_routines.irp.f
rename to src/two_rdm_routines/davidson_like_2rdm.irp.f
index 058ed1c5..2e5aa4d1 100644
--- a/src/two_body_rdm/orb_range_routines.irp.f
+++ b/src/two_rdm_routines/davidson_like_2rdm.irp.f
@@ -1,4 +1,4 @@
-subroutine orb_range_two_rdm_state_av(big_array,dim1,norb,list_orb,list_orb_reverse,state_weights,ispin,u_0,N_st,sze)
+subroutine orb_range_2_rdm_openmp(big_array,dim1,norb,list_orb,ispin,u_0,N_st,sze)
use bitmasks
implicit none
BEGIN_DOC
@@ -13,13 +13,13 @@ subroutine orb_range_two_rdm_state_av(big_array,dim1,norb,list_orb,list_orb_reve
END_DOC
integer, intent(in) :: N_st,sze
integer, intent(in) :: dim1,norb,list_orb(norb),ispin
- integer, intent(in) :: list_orb_reverse(mo_num)
double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1)
- double precision, intent(in) :: u_0(sze,N_st),state_weights(N_st)
+ double precision, intent(in) :: u_0(sze,N_st)
integer :: k
double precision, allocatable :: u_t(:,:)
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: u_t
+ PROVIDE mo_two_e_integrals_in_map
allocate(u_t(N_st,N_det))
do k=1,N_st
call dset_order(u_0(1,k),psi_bilinear_matrix_order,N_det)
@@ -30,9 +30,8 @@ subroutine orb_range_two_rdm_state_av(big_array,dim1,norb,list_orb,list_orb_reve
u_t, &
size(u_t, 1), &
N_det, N_st)
-
- call orb_range_two_rdm_state_av_work(big_array,dim1,norb,list_orb,list_orb_reverse,state_weights,ispin,u_t,N_st,sze,1,N_det,0,1)
+ call orb_range_2_rdm_openmp_work(big_array,dim1,norb,list_orb,ispin,u_t,N_st,sze,1,N_det,0,1)
deallocate(u_t)
do k=1,N_st
@@ -41,7 +40,7 @@ subroutine orb_range_two_rdm_state_av(big_array,dim1,norb,list_orb,list_orb_reve
end
-subroutine orb_range_two_rdm_state_av_work(big_array,dim1,norb,list_orb,list_orb_reverse,state_weights,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
+subroutine orb_range_2_rdm_openmp_work(big_array,dim1,norb,list_orb,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
use bitmasks
implicit none
BEGIN_DOC
@@ -51,9 +50,8 @@ subroutine orb_range_two_rdm_state_av_work(big_array,dim1,norb,list_orb,list_orb
END_DOC
integer, intent(in) :: N_st,sze,istart,iend,ishift,istep
integer, intent(in) :: dim1,norb,list_orb(norb),ispin
- integer, intent(in) :: list_orb_reverse(mo_num)
double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1)
- double precision, intent(in) :: u_t(N_st,N_det),state_weights(N_st)
+ double precision, intent(in) :: u_t(N_st,N_det)
integer :: k
@@ -61,15 +59,15 @@ subroutine orb_range_two_rdm_state_av_work(big_array,dim1,norb,list_orb,list_orb
select case (N_int)
case (1)
- call orb_range_two_rdm_state_av_work_1(big_array,dim1,norb,list_orb,list_orb_reverse,state_weights,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
+ call orb_range_2_rdm_openmp_work_1(big_array,dim1,norb,list_orb,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
case (2)
- call orb_range_two_rdm_state_av_work_2(big_array,dim1,norb,list_orb,list_orb_reverse,state_weights,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
+ call orb_range_2_rdm_openmp_work_2(big_array,dim1,norb,list_orb,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
case (3)
- call orb_range_two_rdm_state_av_work_3(big_array,dim1,norb,list_orb,list_orb_reverse,state_weights,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
+ call orb_range_2_rdm_openmp_work_3(big_array,dim1,norb,list_orb,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
case (4)
- call orb_range_two_rdm_state_av_work_4(big_array,dim1,norb,list_orb,list_orb_reverse,state_weights,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
+ call orb_range_2_rdm_openmp_work_4(big_array,dim1,norb,list_orb,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
case default
- call orb_range_two_rdm_state_av_work_N_int(big_array,dim1,norb,list_orb,list_orb_reverse,state_weights,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
+ call orb_range_2_rdm_openmp_work_N_int(big_array,dim1,norb,list_orb,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
end select
end
@@ -77,8 +75,9 @@ end
BEGIN_TEMPLATE
-subroutine orb_range_two_rdm_state_av_work_$N_int(big_array,dim1,norb,list_orb,list_orb_reverse,state_weights,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
+subroutine orb_range_2_rdm_openmp_work_$N_int(big_array,dim1,norb,list_orb,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
use bitmasks
+ use omp_lib
implicit none
BEGIN_DOC
! Computes the two rdm for the N_st vectors |u_t>
@@ -87,21 +86,18 @@ subroutine orb_range_two_rdm_state_av_work_$N_int(big_array,dim1,norb,list_orb,l
! == 3 :: alpha/beta 2rdm
! == 4 :: spin traced 2rdm :: aa + bb + 0.5 (ab + ba))
! The 2rdm will be computed only on the list of orbitals list_orb, which contains norb
- ! In any cases, the state average weights will be used with an array state_weights
! Default should be 1,N_det,0,1 for istart,iend,ishift,istep
END_DOC
integer, intent(in) :: N_st,sze,istart,iend,ishift,istep
- double precision, intent(in) :: u_t(N_st,N_det),state_weights(N_st)
+ double precision, intent(in) :: u_t(N_st,N_det)
integer, intent(in) :: dim1,norb,list_orb(norb),ispin
- integer, intent(in) :: list_orb_reverse(mo_num)
double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1)
+ integer(omp_lock_kind) :: lock_2rdm
integer :: i,j,k,l
- integer :: k_a, k_b, l_a, l_b, m_a, m_b
- integer :: istate
- integer :: krow, kcol, krow_b, kcol_b
+ integer :: k_a, k_b, l_a, l_b
+ integer :: krow, kcol
integer :: lrow, lcol
- integer :: mrow, mcol
integer(bit_kind) :: spindet($N_int)
integer(bit_kind) :: tmp_det($N_int,2)
integer(bit_kind) :: tmp_det2($N_int,2)
@@ -113,11 +109,13 @@ subroutine orb_range_two_rdm_state_av_work_$N_int(big_array,dim1,norb,list_orb,l
integer, allocatable :: singles_b(:)
integer, allocatable :: idx(:), idx0(:)
integer :: maxab, n_singles_a, n_singles_b, kcol_prev
- integer*8 :: k8
- double precision :: c_average
logical :: alpha_alpha,beta_beta,alpha_beta,spin_trace
integer(bit_kind) :: orb_bitmask($N_int)
+ integer :: list_orb_reverse(mo_num)
+ integer, allocatable :: keys(:,:)
+ double precision, allocatable :: values(:,:)
+ integer :: nkeys,sze_buff
alpha_alpha = .False.
beta_beta = .False.
alpha_beta = .False.
@@ -131,51 +129,56 @@ subroutine orb_range_two_rdm_state_av_work_$N_int(big_array,dim1,norb,list_orb,l
else if(ispin == 4)then
spin_trace = .True.
else
- print*,'Wrong parameter for ispin in general_two_rdm_state_av_work'
+ print*,'Wrong parameter for ispin in general_2_rdm_state_av_openmp_work'
print*,'ispin = ',ispin
stop
endif
+
-
PROVIDE N_int
call list_to_bitstring( orb_bitmask, list_orb, norb, N_int)
-
+ sze_buff = 6 * norb + elec_alpha_num * elec_alpha_num * 60
+ list_orb_reverse = -1000
+ do i = 1, norb
+ list_orb_reverse(list_orb(i)) = i
+ enddo
maxab = max(N_det_alpha_unique, N_det_beta_unique)+1
allocate(idx0(maxab))
do i=1,maxab
idx0(i) = i
enddo
-
+ call omp_init_lock(lock_2rdm)
! Prepare the array of all alpha single excitations
! -------------------------------------------------
- PROVIDE N_int nthreads_davidson
- !!$OMP PARALLEL DEFAULT(NONE) NUM_THREADS(nthreads_davidson) &
- ! !$OMP SHARED(psi_bilinear_matrix_rows, N_det, &
- ! !$OMP psi_bilinear_matrix_columns, &
- ! !$OMP psi_det_alpha_unique, psi_det_beta_unique,&
- ! !$OMP n_det_alpha_unique, n_det_beta_unique, N_int,&
- ! !$OMP psi_bilinear_matrix_transp_rows, &
- ! !$OMP psi_bilinear_matrix_transp_columns, &
- ! !$OMP psi_bilinear_matrix_transp_order, N_st, &
- ! !$OMP psi_bilinear_matrix_order_transp_reverse, &
- ! !$OMP psi_bilinear_matrix_columns_loc, &
- ! !$OMP psi_bilinear_matrix_transp_rows_loc, &
- ! !$OMP istart, iend, istep, irp_here, v_t, s_t, &
- ! !$OMP ishift, idx0, u_t, maxab) &
- ! !$OMP PRIVATE(krow, kcol, tmp_det, spindet, k_a, k_b, i,&
- ! !$OMP lcol, lrow, l_a, l_b, &
- ! !$OMP buffer, doubles, n_doubles, &
- ! !$OMP tmp_det2, idx, l, kcol_prev, &
- ! !$OMP singles_a, n_singles_a, singles_b, &
- ! !$OMP n_singles_b, k8)
+ PROVIDE N_int nthreads_davidson elec_alpha_num
+ !$OMP PARALLEL DEFAULT(NONE) NUM_THREADS(nthreads_davidson) &
+ !$OMP SHARED(psi_bilinear_matrix_rows, N_det,lock_2rdm,&
+ !$OMP psi_bilinear_matrix_columns, &
+ !$OMP psi_det_alpha_unique, psi_det_beta_unique,&
+ !$OMP n_det_alpha_unique, n_det_beta_unique, N_int,&
+ !$OMP psi_bilinear_matrix_transp_rows, &
+ !$OMP psi_bilinear_matrix_transp_columns, &
+ !$OMP psi_bilinear_matrix_transp_order, N_st, &
+ !$OMP psi_bilinear_matrix_order_transp_reverse, &
+ !$OMP psi_bilinear_matrix_columns_loc, &
+ !$OMP psi_bilinear_matrix_transp_rows_loc,elec_alpha_num, &
+ !$OMP istart, iend, istep, irp_here,list_orb_reverse, n_states, dim1, &
+ !$OMP ishift, idx0, u_t, maxab, alpha_alpha,beta_beta,alpha_beta,spin_trace,ispin,big_array,sze_buff,orb_bitmask) &
+ !$OMP PRIVATE(krow, kcol, tmp_det, spindet, k_a, k_b, i,c_1, &
+ !$OMP lcol, lrow, l_a, l_b, &
+ !$OMP buffer, doubles, n_doubles, &
+ !$OMP tmp_det2, idx, l, kcol_prev, &
+ !$OMP singles_a, n_singles_a, singles_b, &
+ !$OMP n_singles_b, nkeys, keys, values)
! Alpha/Beta double excitations
! =============================
-
+ nkeys = 0
+ allocate( keys(4,sze_buff), values(n_st,sze_buff))
allocate( buffer($N_int,maxab), &
singles_a(maxab), &
singles_b(maxab), &
@@ -188,7 +191,7 @@ subroutine orb_range_two_rdm_state_av_work_$N_int(big_array,dim1,norb,list_orb,l
ASSERT (istart > 0)
ASSERT (istep > 0)
- !!$OMP DO SCHEDULE(dynamic,64)
+ !$OMP DO SCHEDULE(dynamic,64)
do k_a=istart+ishift,iend,istep
krow = psi_bilinear_matrix_rows(k_a)
@@ -247,22 +250,36 @@ subroutine orb_range_two_rdm_state_av_work_$N_int(big_array,dim1,norb,list_orb,l
ASSERT (lrow <= N_det_alpha_unique)
tmp_det2(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, lrow)
- c_average = 0.d0
+! print*,'nkeys before = ',nkeys
do l= 1, N_states
- c_1(l) = u_t(l,l_a)
- c_2(l) = u_t(l,k_a)
- c_average += c_1(l) * c_2(l) * state_weights(l)
+ c_1(l) = u_t(l,l_a) * u_t(l,k_a)
enddo
- call orb_range_off_diagonal_double_to_two_rdm_ab_dm(tmp_det,tmp_det2,c_average,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
+ if(alpha_beta)then
+ ! only ONE contribution
+ if (nkeys+1 .ge. sze_buff) then
+ call update_keys_values_n_states(keys,values,nkeys,dim1,n_st,big_array,lock_2rdm)
+ nkeys = 0
+ endif
+ else if (spin_trace)then
+ ! TWO contributions
+ if (nkeys+2 .ge. sze_buff) then
+ call update_keys_values_n_states(keys,values,nkeys,dim1,n_st,big_array,lock_2rdm)
+ nkeys = 0
+ endif
+ endif
+ call orb_range_off_diag_double_to_all_states_ab_dm_buffer(tmp_det,tmp_det2,c_1,N_st,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
+
enddo
endif
+ call update_keys_values_n_states(keys,values,nkeys,dim1,n_st,big_array,lock_2rdm)
+ nkeys = 0
enddo
enddo
- ! !$OMP END DO
+ !$OMP END DO
- ! !$OMP DO SCHEDULE(dynamic,64)
+ !$OMP DO SCHEDULE(dynamic,64)
do k_a=istart+ishift,iend,istep
@@ -322,21 +339,28 @@ subroutine orb_range_two_rdm_state_av_work_$N_int(big_array,dim1,norb,list_orb,l
ASSERT (lrow <= N_det_alpha_unique)
tmp_det2(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, lrow)
- c_average = 0.d0
do l= 1, N_states
- c_1(l) = u_t(l,l_a)
- c_2(l) = u_t(l,k_a)
- c_average += c_1(l) * c_2(l) * state_weights(l)
+ c_1(l) = u_t(l,l_a) * u_t(l,k_a)
enddo
if(alpha_beta.or.spin_trace.or.alpha_alpha)then
! increment the alpha/beta part for single excitations
- call orb_range_off_diagonal_single_to_two_rdm_ab_dm(tmp_det, tmp_det2,c_average,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
+ if (nkeys+ 2 * elec_alpha_num .ge. sze_buff) then
+ call update_keys_values_n_states(keys,values,nkeys,dim1,n_st,big_array,lock_2rdm)
+ nkeys = 0
+ endif
+ call orb_range_off_diag_single_to_all_states_ab_dm_buffer(tmp_det, tmp_det2,c_1,N_st,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
! increment the alpha/alpha part for single excitations
- call orb_range_off_diagonal_single_to_two_rdm_aa_dm(tmp_det,tmp_det2,c_average,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
+ if (nkeys+4 * elec_alpha_num .ge. sze_buff ) then
+ call update_keys_values_n_states(keys,values,nkeys,dim1,n_st,big_array,lock_2rdm)
+ nkeys = 0
+ endif
+ call orb_range_off_diag_single_to_all_states_aa_dm_buffer(tmp_det,tmp_det2,c_1,N_st,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
endif
enddo
+ call update_keys_values_n_states(keys,values,nkeys,dim1,n_st,big_array,lock_2rdm)
+ nkeys = 0
! Compute Hij for all alpha doubles
! ----------------------------------
@@ -349,15 +373,18 @@ subroutine orb_range_two_rdm_state_av_work_$N_int(big_array,dim1,norb,list_orb,l
lrow = psi_bilinear_matrix_rows(l_a)
ASSERT (lrow <= N_det_alpha_unique)
- c_average = 0.d0
do l= 1, N_states
- c_1(l) = u_t(l,l_a)
- c_2(l) = u_t(l,k_a)
- c_average += c_1(l) * c_2(l) * state_weights(l)
+ c_1(l) = u_t(l,l_a) * u_t(l,k_a)
enddo
- call orb_range_off_diagonal_double_to_two_rdm_aa_dm(tmp_det(1,1),psi_det_alpha_unique(1, lrow),c_average,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
+ if (nkeys+4 .ge. sze_buff) then
+ call update_keys_values_n_states(keys,values,nkeys,dim1,n_st,big_array,lock_2rdm)
+ nkeys = 0
+ endif
+ call orb_range_off_diag_double_to_all_states_aa_dm_buffer(tmp_det(1,1),psi_det_alpha_unique(1, lrow),c_1,N_st,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
enddo
endif
+ call update_keys_values_n_states(keys,values,nkeys,dim1,n_st,big_array,lock_2rdm)
+ nkeys = 0
! Single and double beta excitations
@@ -414,19 +441,26 @@ subroutine orb_range_two_rdm_state_av_work_$N_int(big_array,dim1,norb,list_orb,l
tmp_det2(1:$N_int,2) = psi_det_beta_unique (1:$N_int, lcol)
l_a = psi_bilinear_matrix_transp_order(l_b)
- c_average = 0.d0
do l= 1, N_states
- c_1(l) = u_t(l,l_a)
- c_2(l) = u_t(l,k_a)
- c_average += c_1(l) * c_2(l) * state_weights(l)
+ c_1(l) = u_t(l,l_a) * u_t(l,k_a)
enddo
if(alpha_beta.or.spin_trace.or.beta_beta)then
! increment the alpha/beta part for single excitations
- call orb_range_off_diagonal_single_to_two_rdm_ab_dm(tmp_det, tmp_det2,c_average,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
+ if (nkeys+2 * elec_alpha_num .ge. sze_buff ) then
+ call update_keys_values_n_states(keys,values,nkeys,dim1,n_st,big_array,lock_2rdm)
+ nkeys = 0
+ endif
+ call orb_range_off_diag_single_to_all_states_ab_dm_buffer(tmp_det, tmp_det2,c_1,N_st,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
! increment the beta /beta part for single excitations
- call orb_range_off_diagonal_single_to_two_rdm_bb_dm(tmp_det, tmp_det2,c_average,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
+ if (nkeys+4 * elec_alpha_num .ge. sze_buff) then
+ call update_keys_values_n_states(keys,values,nkeys,dim1,n_st,big_array,lock_2rdm)
+ nkeys = 0
+ endif
+ call orb_range_off_diag_single_to_all_states_bb_dm_buffer(tmp_det, tmp_det2,c_1,N_st,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
endif
enddo
+ call update_keys_values_n_states(keys,values,nkeys,dim1,n_st,big_array,lock_2rdm)
+ nkeys = 0
! Compute Hij for all beta doubles
! ----------------------------------
@@ -440,17 +474,21 @@ subroutine orb_range_two_rdm_state_av_work_$N_int(big_array,dim1,norb,list_orb,l
ASSERT (lcol <= N_det_beta_unique)
l_a = psi_bilinear_matrix_transp_order(l_b)
- c_average = 0.d0
do l= 1, N_states
- c_1(l) = u_t(l,l_a)
- c_2(l) = u_t(l,k_a)
- c_average += c_1(l) * c_2(l) * state_weights(l)
+ c_1(l) = u_t(l,l_a) * u_t(l,k_a)
enddo
- call orb_range_off_diagonal_double_to_two_rdm_bb_dm(tmp_det(1,2),psi_det_beta_unique(1, lcol),c_average,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
+ if (nkeys+4 .ge. sze_buff) then
+ call update_keys_values_n_states(keys,values,nkeys,dim1,n_st,big_array,lock_2rdm)
+ nkeys = 0
+ endif
+ call orb_range_off_diag_double_to_all_states_bb_dm_buffer(tmp_det(1,2),psi_det_beta_unique(1, lcol),c_1,N_st,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
+! print*,'to do orb_range_off_diag_double_to_2_rdm_bb_dm_buffer'
ASSERT (l_a <= N_det)
enddo
endif
+ call update_keys_values_n_states(keys,values,nkeys,dim1,n_st,big_array,lock_2rdm)
+ nkeys = 0
! Diagonal contribution
@@ -471,19 +509,21 @@ subroutine orb_range_two_rdm_state_av_work_$N_int(big_array,dim1,norb,list_orb,l
double precision, external :: diag_wee_mat_elem, diag_S_mat_elem
- double precision :: c_1(N_states),c_2(N_states)
- c_average = 0.d0
+ double precision :: c_1(N_states)
do l = 1, N_states
- c_1(l) = u_t(l,k_a)
- c_average += c_1(l) * c_1(l) * state_weights(l)
+ c_1(l) = u_t(l,k_a) * u_t(l,k_a)
enddo
- call orb_range_diagonal_contrib_to_all_two_rdm_dm(tmp_det,c_average,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
+ call update_keys_values_n_states(keys,values,nkeys,dim1,n_st,big_array,lock_2rdm)
+ nkeys = 0
+ call orb_range_diag_to_all_states_2_rdm_dm_buffer(tmp_det,c_1,N_states,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
+ call update_keys_values_n_states(keys,values,nkeys,dim1,n_st,big_array,lock_2rdm)
+ nkeys = 0
end do
- !!$OMP END DO
- deallocate(buffer, singles_a, singles_b, doubles, idx)
- !!$OMP END PARALLEL
+ !$OMP END DO
+ deallocate(buffer, singles_a, singles_b, doubles, idx, keys, values)
+ !$OMP END PARALLEL
end
@@ -497,3 +537,35 @@ end
END_TEMPLATE
+
+subroutine update_keys_values_n_states(keys,values,nkeys,dim1,n_st,big_array,lock_2rdm)
+ use omp_lib
+ implicit none
+ integer, intent(in) :: n_st,nkeys,dim1
+ integer, intent(in) :: keys(4,nkeys)
+ double precision, intent(in) :: values(n_st,nkeys)
+ double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1,n_st)
+
+ integer(omp_lock_kind),intent(inout):: lock_2rdm
+
+ integer :: istate
+ integer :: i,h1,h2,p1,p2
+ call omp_set_lock(lock_2rdm)
+
+! print*,'*************'
+! print*,'updating'
+! print*,'nkeys',nkeys
+ do i = 1, nkeys
+ h1 = keys(1,i)
+ h2 = keys(2,i)
+ p1 = keys(3,i)
+ p2 = keys(4,i)
+ do istate = 1, N_st
+! print*,h1,h2,p1,p2,values(istate,i)
+ big_array(h1,h2,p1,p2,istate) += values(istate,i)
+ enddo
+ enddo
+ call omp_unset_lock(lock_2rdm)
+
+end
+
diff --git a/src/two_body_rdm/orb_range_routines_omp.irp.f b/src/two_rdm_routines/davidson_like_state_av_2rdm.irp.f
similarity index 86%
rename from src/two_body_rdm/orb_range_routines_omp.irp.f
rename to src/two_rdm_routines/davidson_like_state_av_2rdm.irp.f
index b6e59540..eb247dea 100644
--- a/src/two_body_rdm/orb_range_routines_omp.irp.f
+++ b/src/two_rdm_routines/davidson_like_state_av_2rdm.irp.f
@@ -1,4 +1,4 @@
-subroutine orb_range_two_rdm_state_av_openmp(big_array,dim1,norb,list_orb,state_weights,ispin,u_0,N_st,sze)
+subroutine orb_range_2_rdm_state_av_openmp(big_array,dim1,norb,list_orb,state_weights,ispin,u_0,N_st,sze)
use bitmasks
implicit none
BEGIN_DOC
@@ -30,7 +30,7 @@ subroutine orb_range_two_rdm_state_av_openmp(big_array,dim1,norb,list_orb,state_
size(u_t, 1), &
N_det, N_st)
- call orb_range_two_rdm_state_av_openmp_work(big_array,dim1,norb,list_orb,state_weights,ispin,u_t,N_st,sze,1,N_det,0,1)
+ call orb_range_2_rdm_state_av_openmp_work(big_array,dim1,norb,list_orb,state_weights,ispin,u_t,N_st,sze,1,N_det,0,1)
deallocate(u_t)
do k=1,N_st
@@ -39,7 +39,7 @@ subroutine orb_range_two_rdm_state_av_openmp(big_array,dim1,norb,list_orb,state_
end
-subroutine orb_range_two_rdm_state_av_openmp_work(big_array,dim1,norb,list_orb,state_weights,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
+subroutine orb_range_2_rdm_state_av_openmp_work(big_array,dim1,norb,list_orb,state_weights,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
use bitmasks
implicit none
BEGIN_DOC
@@ -58,15 +58,15 @@ subroutine orb_range_two_rdm_state_av_openmp_work(big_array,dim1,norb,list_orb,s
select case (N_int)
case (1)
- call orb_range_two_rdm_state_av_openmp_work_1(big_array,dim1,norb,list_orb,state_weights,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
+ call orb_range_2_rdm_state_av_openmp_work_1(big_array,dim1,norb,list_orb,state_weights,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
case (2)
- call orb_range_two_rdm_state_av_openmp_work_2(big_array,dim1,norb,list_orb,state_weights,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
+ call orb_range_2_rdm_state_av_openmp_work_2(big_array,dim1,norb,list_orb,state_weights,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
case (3)
- call orb_range_two_rdm_state_av_openmp_work_3(big_array,dim1,norb,list_orb,state_weights,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
+ call orb_range_2_rdm_state_av_openmp_work_3(big_array,dim1,norb,list_orb,state_weights,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
case (4)
- call orb_range_two_rdm_state_av_openmp_work_4(big_array,dim1,norb,list_orb,state_weights,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
+ call orb_range_2_rdm_state_av_openmp_work_4(big_array,dim1,norb,list_orb,state_weights,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
case default
- call orb_range_two_rdm_state_av_openmp_work_N_int(big_array,dim1,norb,list_orb,state_weights,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
+ call orb_range_2_rdm_state_av_openmp_work_N_int(big_array,dim1,norb,list_orb,state_weights,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
end select
end
@@ -74,7 +74,7 @@ end
BEGIN_TEMPLATE
-subroutine orb_range_two_rdm_state_av_openmp_work_$N_int(big_array,dim1,norb,list_orb,state_weights,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
+subroutine orb_range_2_rdm_state_av_openmp_work_$N_int(big_array,dim1,norb,list_orb,state_weights,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
use bitmasks
use omp_lib
implicit none
@@ -130,7 +130,7 @@ subroutine orb_range_two_rdm_state_av_openmp_work_$N_int(big_array,dim1,norb,lis
else if(ispin == 4)then
spin_trace = .True.
else
- print*,'Wrong parameter for ispin in general_two_rdm_state_av_openmp_work'
+ print*,'Wrong parameter for ispin in general_2_rdm_state_av_openmp_work'
print*,'ispin = ',ispin
stop
endif
@@ -139,7 +139,7 @@ subroutine orb_range_two_rdm_state_av_openmp_work_$N_int(big_array,dim1,norb,lis
PROVIDE N_int
call list_to_bitstring( orb_bitmask, list_orb, norb, N_int)
- sze_buff = norb ** 3 + 6 * norb
+ sze_buff = 6 * norb + elec_alpha_num * elec_alpha_num * 60
list_orb_reverse = -1000
do i = 1, norb
list_orb_reverse(list_orb(i)) = i
@@ -270,11 +270,13 @@ subroutine orb_range_two_rdm_state_av_openmp_work_$N_int(big_array,dim1,norb,lis
nkeys = 0
endif
endif
- call orb_range_off_diag_double_to_two_rdm_ab_dm_buffer(tmp_det,tmp_det2,c_average,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
-
+ call orb_range_off_diag_double_to_2_rdm_ab_dm_buffer(tmp_det,tmp_det2,c_average,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
+
enddo
endif
+ call update_keys_values(keys,values,nkeys,dim1,big_array,lock_2rdm)
+ nkeys = 0
enddo
enddo
@@ -352,17 +354,19 @@ subroutine orb_range_two_rdm_state_av_openmp_work_$N_int(big_array,dim1,norb,lis
call update_keys_values(keys,values,nkeys,dim1,big_array,lock_2rdm)
nkeys = 0
endif
- call orb_range_off_diag_single_to_two_rdm_ab_dm_buffer(tmp_det, tmp_det2,c_average,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
+ call orb_range_off_diag_single_to_2_rdm_ab_dm_buffer(tmp_det, tmp_det2,c_average,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
! increment the alpha/alpha part for single excitations
if (nkeys+4 * elec_alpha_num .ge. sze_buff ) then
call update_keys_values(keys,values,nkeys,dim1,big_array,lock_2rdm)
nkeys = 0
endif
- call orb_range_off_diag_single_to_two_rdm_aa_dm_buffer(tmp_det,tmp_det2,c_average,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
+ call orb_range_off_diag_single_to_2_rdm_aa_dm_buffer(tmp_det,tmp_det2,c_average,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
endif
enddo
+ call update_keys_values(keys,values,nkeys,dim1,big_array,lock_2rdm)
+ nkeys = 0
! Compute Hij for all alpha doubles
! ----------------------------------
@@ -385,9 +389,11 @@ subroutine orb_range_two_rdm_state_av_openmp_work_$N_int(big_array,dim1,norb,lis
call update_keys_values(keys,values,nkeys,dim1,big_array,lock_2rdm)
nkeys = 0
endif
- call orb_range_off_diag_double_to_two_rdm_aa_dm_buffer(tmp_det(1,1),psi_det_alpha_unique(1, lrow),c_average,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
+ call orb_range_off_diag_double_to_2_rdm_aa_dm_buffer(tmp_det(1,1),psi_det_alpha_unique(1, lrow),c_average,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
enddo
endif
+ call update_keys_values(keys,values,nkeys,dim1,big_array,lock_2rdm)
+ nkeys = 0
! Single and double beta excitations
@@ -456,15 +462,17 @@ subroutine orb_range_two_rdm_state_av_openmp_work_$N_int(big_array,dim1,norb,lis
call update_keys_values(keys,values,nkeys,dim1,big_array,lock_2rdm)
nkeys = 0
endif
- call orb_range_off_diag_single_to_two_rdm_ab_dm_buffer(tmp_det, tmp_det2,c_average,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
+ call orb_range_off_diag_single_to_2_rdm_ab_dm_buffer(tmp_det, tmp_det2,c_average,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
! increment the beta /beta part for single excitations
if (nkeys+4 * elec_alpha_num .ge. sze_buff) then
call update_keys_values(keys,values,nkeys,dim1,big_array,lock_2rdm)
nkeys = 0
endif
- call orb_range_off_diag_single_to_two_rdm_bb_dm_buffer(tmp_det, tmp_det2,c_average,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
+ call orb_range_off_diag_single_to_2_rdm_bb_dm_buffer(tmp_det, tmp_det2,c_average,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
endif
enddo
+ call update_keys_values(keys,values,nkeys,dim1,big_array,lock_2rdm)
+ nkeys = 0
! Compute Hij for all beta doubles
! ----------------------------------
@@ -488,7 +496,8 @@ subroutine orb_range_two_rdm_state_av_openmp_work_$N_int(big_array,dim1,norb,lis
call update_keys_values(keys,values,nkeys,dim1,big_array,lock_2rdm)
nkeys = 0
endif
- call orb_range_off_diag_double_to_two_rdm_bb_dm_buffer(tmp_det(1,2),psi_det_beta_unique(1, lcol),c_average,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
+ call orb_range_off_diag_double_to_2_rdm_bb_dm_buffer(tmp_det(1,2),psi_det_beta_unique(1, lcol),c_average,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
+! print*,'to do orb_range_off_diag_double_to_2_rdm_bb_dm_buffer'
ASSERT (l_a <= N_det)
enddo
@@ -522,7 +531,7 @@ subroutine orb_range_two_rdm_state_av_openmp_work_$N_int(big_array,dim1,norb,lis
call update_keys_values(keys,values,nkeys,dim1,big_array,lock_2rdm)
nkeys = 0
- call orb_range_diag_to_all_two_rdm_dm_buffer(tmp_det,c_average,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
+ call orb_range_diag_to_all_2_rdm_dm_buffer(tmp_det,c_average,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
call update_keys_values(keys,values,nkeys,dim1,big_array,lock_2rdm)
nkeys = 0
diff --git a/src/two_rdm_routines/update_rdm.irp.f b/src/two_rdm_routines/update_rdm.irp.f
new file mode 100644
index 00000000..4d74280e
--- /dev/null
+++ b/src/two_rdm_routines/update_rdm.irp.f
@@ -0,0 +1,881 @@
+ subroutine orb_range_diag_to_all_states_2_rdm_dm_buffer(det_1,c_1,N_st,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
+ use bitmasks
+ BEGIN_DOC
+ ! routine that update the DIAGONAL PART of the two body rdms in a specific range of orbitals for a given determinant det_1
+ !
+ ! c_1 is the array of the contributions to the rdm for all states
+ !
+ ! orb_bitmask(N_int) is the bitmask for the orbital range, list_orb_reverse(mo_num) is the inverse range of orbitals
+ !
+ ! ispin determines which spin-spin component of the two-rdm you will update
+ !
+ ! ispin == 1 :: alpha/ alpha
+ ! ispin == 2 :: beta / beta
+ ! ispin == 3 :: alpha/ beta
+ ! ispin == 4 :: spin traced <=> total two-rdm
+ END_DOC
+ implicit none
+ integer, intent(in) :: ispin,sze_buff,N_st
+ integer, intent(in) :: list_orb_reverse(mo_num)
+ integer(bit_kind), intent(in) :: det_1(N_int,2)
+ integer(bit_kind), intent(in) :: orb_bitmask(N_int)
+ double precision, intent(in) :: c_1(N_st)
+ double precision, intent(out) :: values(N_st,sze_buff)
+ integer , intent(out) :: keys(4,sze_buff)
+ integer , intent(inout):: nkeys
+
+ integer :: occ(N_int*bit_kind_size,2)
+ integer :: n_occ_ab(2)
+ integer :: i,j,h1,h2
+ integer(bit_kind) :: det_1_act(N_int,2)
+ logical :: alpha_alpha,beta_beta,alpha_beta,spin_trace
+ do i = 1, N_int
+ det_1_act(i,1) = iand(det_1(i,1),orb_bitmask(i))
+ det_1_act(i,2) = iand(det_1(i,2),orb_bitmask(i))
+ enddo
+
+ alpha_alpha = .False.
+ beta_beta = .False.
+ alpha_beta = .False.
+ spin_trace = .False.
+ if( ispin == 1)then
+ alpha_alpha = .True.
+ else if(ispin == 2)then
+ beta_beta = .True.
+ else if(ispin == 3)then
+ alpha_beta = .True.
+ else if(ispin == 4)then
+ spin_trace = .True.
+ endif
+ call bitstring_to_list_ab(det_1_act, occ, n_occ_ab, N_int)
+ logical :: is_integer_in_string
+ integer :: i1,i2,istate
+ if(alpha_beta)then
+ do i = 1, n_occ_ab(1)
+ i1 = occ(i,1)
+ do j = 1, n_occ_ab(2)
+ i2 = occ(j,2)
+ h1 = list_orb_reverse(i1)
+ h2 = list_orb_reverse(i2)
+ ! If alpha/beta, electron 1 is alpha, electron 2 is beta
+ ! Therefore you don't necessayr have symmetry between electron 1 and 2
+ nkeys += 1
+ do istate = 1, N_st
+ values(istate,nkeys) = c_1(istate)
+ enddo
+ keys(1,nkeys) = h1
+ keys(2,nkeys) = h2
+ keys(3,nkeys) = h1
+ keys(4,nkeys) = h2
+ enddo
+ enddo
+ else if (alpha_alpha)then
+ do i = 1, n_occ_ab(1)
+ i1 = occ(i,1)
+ do j = 1, n_occ_ab(1)
+ i2 = occ(j,1)
+ h1 = list_orb_reverse(i1)
+ h2 = list_orb_reverse(i2)
+ nkeys += 1
+ do istate = 1, N_st
+ values(istate,nkeys) = 0.5d0 * c_1(istate)
+ enddo
+ keys(1,nkeys) = h1
+ keys(2,nkeys) = h2
+ keys(3,nkeys) = h1
+ keys(4,nkeys) = h2
+ nkeys += 1
+ do istate = 1, N_st
+ values(istate,nkeys) = -0.5d0 * c_1(istate)
+ enddo
+ keys(1,nkeys) = h1
+ keys(2,nkeys) = h2
+ keys(3,nkeys) = h2
+ keys(4,nkeys) = h1
+ enddo
+ enddo
+ else if (beta_beta)then
+ do i = 1, n_occ_ab(2)
+ i1 = occ(i,2)
+ do j = 1, n_occ_ab(2)
+ i2 = occ(j,2)
+ h1 = list_orb_reverse(i1)
+ h2 = list_orb_reverse(i2)
+ nkeys += 1
+ do istate = 1, N_st
+ values(istate,nkeys) = 0.5d0 * c_1(istate)
+ enddo
+ keys(1,nkeys) = h1
+ keys(2,nkeys) = h2
+ keys(3,nkeys) = h1
+ keys(4,nkeys) = h2
+ nkeys += 1
+ do istate = 1, N_st
+ values(istate,nkeys) = -0.5d0 * c_1(istate)
+ enddo
+ keys(1,nkeys) = h1
+ keys(2,nkeys) = h2
+ keys(3,nkeys) = h2
+ keys(4,nkeys) = h1
+ enddo
+ enddo
+ else if(spin_trace)then
+ ! 0.5 * (alpha beta + beta alpha)
+ do i = 1, n_occ_ab(1)
+ i1 = occ(i,1)
+ do j = 1, n_occ_ab(2)
+ i2 = occ(j,2)
+ h1 = list_orb_reverse(i1)
+ h2 = list_orb_reverse(i2)
+ nkeys += 1
+ do istate = 1, N_st
+ values(istate,nkeys) = 0.5d0 * c_1(istate)
+ enddo
+ keys(1,nkeys) = h1
+ keys(2,nkeys) = h2
+ keys(3,nkeys) = h1
+ keys(4,nkeys) = h2
+ nkeys += 1
+ do istate = 1, N_st
+ values(istate,nkeys) = 0.5d0 * c_1(istate)
+ enddo
+ keys(1,nkeys) = h2
+ keys(2,nkeys) = h1
+ keys(3,nkeys) = h2
+ keys(4,nkeys) = h1
+ enddo
+ enddo
+ do i = 1, n_occ_ab(1)
+ i1 = occ(i,1)
+ do j = 1, n_occ_ab(1)
+ i2 = occ(j,1)
+ h1 = list_orb_reverse(i1)
+ h2 = list_orb_reverse(i2)
+ nkeys += 1
+ do istate = 1, N_st
+ values(istate,nkeys) = 0.5d0 * c_1(istate)
+ enddo
+ keys(1,nkeys) = h1
+ keys(2,nkeys) = h2
+ keys(3,nkeys) = h1
+ keys(4,nkeys) = h2
+ nkeys += 1
+ do istate = 1, N_st
+ values(istate,nkeys) = -0.5d0 * c_1(istate)
+ enddo
+ keys(1,nkeys) = h1
+ keys(2,nkeys) = h2
+ keys(3,nkeys) = h2
+ keys(4,nkeys) = h1
+ enddo
+ enddo
+ do i = 1, n_occ_ab(2)
+ i1 = occ(i,2)
+ do j = 1, n_occ_ab(2)
+ i2 = occ(j,2)
+ h1 = list_orb_reverse(i1)
+ h2 = list_orb_reverse(i2)
+ nkeys += 1
+ do istate = 1, N_st
+ values(istate,nkeys) = 0.5d0 * c_1(istate)
+ enddo
+ keys(1,nkeys) = h1
+ keys(2,nkeys) = h2
+ keys(3,nkeys) = h1
+ keys(4,nkeys) = h2
+ nkeys += 1
+ do istate = 1, N_st
+ values(istate,nkeys) = -0.5d0 * c_1(istate)
+ enddo
+ keys(1,nkeys) = h1
+ keys(2,nkeys) = h2
+ keys(3,nkeys) = h2
+ keys(4,nkeys) = h1
+ enddo
+ enddo
+ endif
+ end
+
+
+ subroutine orb_range_off_diag_double_to_all_states_ab_dm_buffer(det_1,det_2,c_1,N_st,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
+ use bitmasks
+ BEGIN_DOC
+! routine that update the OFF DIAGONAL PART of the two body rdms in a specific range of orbitals for
+!
+! a given couple of determinant det_1, det_2 being a alpha/beta DOUBLE excitation with respect to one another
+!
+! c_1 is the array of the contributions to the rdm for all states
+!
+! orb_bitmask(N_int) is the bitmask for the orbital range, list_orb_reverse(mo_num) is the inverse range of orbitals
+!
+! ispin determines which spin-spin component of the two-rdm you will update
+!
+! ispin == 1 :: alpha/ alpha
+! ispin == 2 :: beta / beta
+! ispin == 3 :: alpha/ beta
+! ispin == 4 :: spin traced <=> total two-rdm
+!
+! here, only ispin == 3 or 4 will do something
+ END_DOC
+ implicit none
+ integer, intent(in) :: ispin,sze_buff,N_st
+ integer(bit_kind), intent(in) :: det_1(N_int,2),det_2(N_int,2)
+ integer, intent(in) :: list_orb_reverse(mo_num)
+ double precision, intent(in) :: c_1(N_st)
+ double precision, intent(out) :: values(N_st,sze_buff)
+ integer , intent(out) :: keys(4,sze_buff)
+ integer , intent(inout):: nkeys
+ integer :: i,j,h1,h2,p1,p2,istate
+ integer :: exc(0:2,2,2)
+ double precision :: phase
+ logical :: alpha_alpha,beta_beta,alpha_beta,spin_trace
+ logical :: is_integer_in_string
+ alpha_alpha = .False.
+ beta_beta = .False.
+ alpha_beta = .False.
+ spin_trace = .False.
+ if( ispin == 1)then
+ alpha_alpha = .True.
+ else if(ispin == 2)then
+ beta_beta = .True.
+ else if(ispin == 3)then
+ alpha_beta = .True.
+ else if(ispin == 4)then
+ spin_trace = .True.
+ endif
+ call get_double_excitation(det_1,det_2,exc,phase,N_int)
+ h1 = exc(1,1,1)
+ if(list_orb_reverse(h1).lt.0)return
+ h1 = list_orb_reverse(h1)
+ h2 = exc(1,1,2)
+ if(list_orb_reverse(h2).lt.0)return
+ h2 = list_orb_reverse(h2)
+ p1 = exc(1,2,1)
+ if(list_orb_reverse(p1).lt.0)return
+ p1 = list_orb_reverse(p1)
+ p2 = exc(1,2,2)
+ if(list_orb_reverse(p2).lt.0)return
+ p2 = list_orb_reverse(p2)
+ if(alpha_beta)then
+ nkeys += 1
+ do istate = 1, N_st
+ values(istate,nkeys) = c_1(istate) * phase
+ enddo
+ keys(1,nkeys) = h1
+ keys(2,nkeys) = h2
+ keys(3,nkeys) = p1
+ keys(4,nkeys) = p2
+ else if(spin_trace)then
+ nkeys += 1
+ do istate = 1, N_st
+ values(istate,nkeys) = 0.5d0 * c_1(istate) * phase
+ enddo
+ keys(1,nkeys) = h1
+ keys(2,nkeys) = h2
+ keys(3,nkeys) = p1
+ keys(4,nkeys) = p2
+ nkeys += 1
+ do istate = 1, N_st
+ values(istate,nkeys) = 0.5d0 * c_1(istate) * phase
+ enddo
+ keys(1,nkeys) = p1
+ keys(2,nkeys) = p2
+ keys(3,nkeys) = h1
+ keys(4,nkeys) = h2
+ endif
+ end
+
+ subroutine orb_range_off_diag_single_to_all_states_ab_dm_buffer(det_1,det_2,c_1,N_st,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
+ use bitmasks
+ BEGIN_DOC
+ ! routine that update the OFF DIAGONAL PART of the two body rdms in a specific range of orbitals for
+ !
+ ! a given couple of determinant det_1, det_2 being a SINGLE excitation with respect to one another
+ !
+ ! c_1 is supposed to be a scalar quantity, such as state averaged coef of the determinant det_1
+ !
+ ! big_array(dim1,dim1,dim1,dim1) is the two-body rdm to be updated in physicist notation
+ !
+ ! orb_bitmask(N_int) is the bitmask for the orbital range, list_orb_reverse(mo_num) is the inverse range of orbitals
+ !
+ ! ispin determines which spin-spin component of the two-rdm you will update
+ !
+ ! ispin == 1 :: alpha/ alpha
+ ! ispin == 2 :: beta / beta
+ ! ispin == 3 :: alpha/ beta
+ ! ispin == 4 :: spin traced <=> total two-rdm
+ !
+ ! here, only ispin == 3 or 4 will do something
+ END_DOC
+ implicit none
+ integer, intent(in) :: ispin,sze_buff,N_st
+ integer(bit_kind), intent(in) :: det_1(N_int,2),det_2(N_int,2)
+ integer, intent(in) :: list_orb_reverse(mo_num)
+ integer(bit_kind), intent(in) :: orb_bitmask(N_int)
+ double precision, intent(in) :: c_1(N_st)
+ double precision, intent(out) :: values(N_st,sze_buff)
+ integer , intent(out) :: keys(4,sze_buff)
+ integer , intent(inout):: nkeys
+
+ integer :: occ(N_int*bit_kind_size,2)
+ integer :: n_occ_ab(2)
+ integer :: i,j,h1,h2,p1,istate
+ integer :: exc(0:2,2,2)
+ double precision :: phase
+
+ logical :: alpha_alpha,beta_beta,alpha_beta,spin_trace
+ logical :: is_integer_in_string
+ alpha_alpha = .False.
+ beta_beta = .False.
+ alpha_beta = .False.
+ spin_trace = .False.
+ if( ispin == 1)then
+ alpha_alpha = .True.
+ else if(ispin == 2)then
+ beta_beta = .True.
+ else if(ispin == 3)then
+ alpha_beta = .True.
+ else if(ispin == 4)then
+ spin_trace = .True.
+ endif
+
+ call bitstring_to_list_ab(det_1, occ, n_occ_ab, N_int)
+ call get_single_excitation(det_1,det_2,exc,phase,N_int)
+ if(alpha_beta)then
+ if (exc(0,1,1) == 1) then
+ ! Mono alpha
+ h1 = exc(1,1,1)
+ if(.not.is_integer_in_string(h1,orb_bitmask,N_int))return
+ h1 = list_orb_reverse(h1)
+ p1 = exc(1,2,1)
+ if(.not.is_integer_in_string(p1,orb_bitmask,N_int))return
+ p1 = list_orb_reverse(p1)
+ do i = 1, n_occ_ab(2)
+ h2 = occ(i,2)
+ if(.not.is_integer_in_string(h2,orb_bitmask,N_int))cycle
+ h2 = list_orb_reverse(h2)
+ nkeys += 1
+ do istate = 1, N_st
+ values(istate,nkeys) = c_1(istate) * phase
+ enddo
+ keys(1,nkeys) = h1
+ keys(2,nkeys) = h2
+ keys(3,nkeys) = p1
+ keys(4,nkeys) = h2
+ enddo
+ else
+ ! Mono beta
+ h1 = exc(1,1,2)
+ if(.not.is_integer_in_string(h1,orb_bitmask,N_int))return
+ h1 = list_orb_reverse(h1)
+ p1 = exc(1,2,2)
+ if(.not.is_integer_in_string(p1,orb_bitmask,N_int))return
+ p1 = list_orb_reverse(p1)
+ do i = 1, n_occ_ab(1)
+ h2 = occ(i,1)
+ if(.not.is_integer_in_string(h2,orb_bitmask,N_int))cycle
+ h2 = list_orb_reverse(h2)
+ nkeys += 1
+ do istate = 1, N_st
+ values(istate,nkeys) = c_1(istate) * phase
+ enddo
+ keys(1,nkeys) = h1
+ keys(2,nkeys) = h2
+ keys(3,nkeys) = p1
+ keys(4,nkeys) = h2
+ enddo
+ endif
+ else if(spin_trace)then
+ if (exc(0,1,1) == 1) then
+ ! Mono alpha
+ h1 = exc(1,1,1)
+ if(.not.is_integer_in_string(h1,orb_bitmask,N_int))return
+ h1 = list_orb_reverse(h1)
+ p1 = exc(1,2,1)
+ if(.not.is_integer_in_string(p1,orb_bitmask,N_int))return
+ p1 = list_orb_reverse(p1)
+ do i = 1, n_occ_ab(2)
+ h2 = occ(i,2)
+ if(.not.is_integer_in_string(h2,orb_bitmask,N_int))cycle
+ h2 = list_orb_reverse(h2)
+ nkeys += 1
+ do istate = 1, N_st
+ values(istate,nkeys) = 0.5d0 * c_1(istate) * phase
+ enddo
+ keys(1,nkeys) = h1
+ keys(2,nkeys) = h2
+ keys(3,nkeys) = p1
+ keys(4,nkeys) = h2
+ nkeys += 1
+ do istate = 1, N_st
+ values(istate,nkeys) = 0.5d0 * c_1(istate) * phase
+ enddo
+ keys(1,nkeys) = h2
+ keys(2,nkeys) = h1
+ keys(3,nkeys) = h2
+ keys(4,nkeys) = p1
+ enddo
+ else
+ ! Mono beta
+ h1 = exc(1,1,2)
+ if(.not.is_integer_in_string(h1,orb_bitmask,N_int))return
+ h1 = list_orb_reverse(h1)
+ p1 = exc(1,2,2)
+ if(.not.is_integer_in_string(p1,orb_bitmask,N_int))return
+ p1 = list_orb_reverse(p1)
+ do i = 1, n_occ_ab(1)
+ h2 = occ(i,1)
+ if(.not.is_integer_in_string(h2,orb_bitmask,N_int))cycle
+ h2 = list_orb_reverse(h2)
+ nkeys += 1
+ do istate = 1, N_st
+ values(istate,nkeys) = 0.5d0 * c_1(istate) * phase
+ enddo
+ keys(1,nkeys) = h1
+ keys(2,nkeys) = h2
+ keys(3,nkeys) = p1
+ keys(4,nkeys) = h2
+ nkeys += 1
+ do istate = 1, N_st
+ values(istate,nkeys) = 0.5d0 * c_1(istate) * phase
+ enddo
+ keys(1,nkeys) = h2
+ keys(2,nkeys) = h1
+ keys(3,nkeys) = h2
+ keys(4,nkeys) = p1
+ enddo
+ endif
+ endif
+ end
+
+ subroutine orb_range_off_diag_single_to_all_states_aa_dm_buffer(det_1,det_2,c_1,N_st,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
+ BEGIN_DOC
+ ! routine that update the OFF DIAGONAL PART of the two body rdms in a specific range of orbitals for
+ !
+ ! a given couple of determinant det_1, det_2 being a ALPHA SINGLE excitation with respect to one another
+ !
+ ! c_1 is supposed to be a scalar quantity, such as state averaged coef of the determinant det_1
+ !
+ ! big_array(dim1,dim1,dim1,dim1) is the two-body rdm to be updated in physicist notation
+ !
+ ! orb_bitmask(N_int) is the bitmask for the orbital range, list_orb_reverse(mo_num) is the inverse range of orbitals
+ !
+ ! ispin determines which spin-spin component of the two-rdm you will update
+ !
+ ! ispin == 1 :: alpha/ alpha
+ ! ispin == 2 :: beta / beta
+ ! ispin == 3 :: alpha/ beta
+ ! ispin == 4 :: spin traced <=> total two-rdm
+ !
+ ! here, only ispin == 1 or 4 will do something
+ END_DOC
+ use bitmasks
+ implicit none
+ integer, intent(in) :: ispin,sze_buff,N_st
+ integer(bit_kind), intent(in) :: det_1(N_int,2),det_2(N_int,2)
+ integer, intent(in) :: list_orb_reverse(mo_num)
+ integer(bit_kind), intent(in) :: orb_bitmask(N_int)
+ double precision, intent(in) :: c_1(N_st)
+ double precision, intent(out) :: values(N_st,sze_buff)
+ integer , intent(out) :: keys(4,sze_buff)
+ integer , intent(inout):: nkeys
+
+ integer :: occ(N_int*bit_kind_size,2)
+ integer :: n_occ_ab(2)
+ integer :: i,j,h1,h2,p1,istate
+ integer :: exc(0:2,2,2)
+ double precision :: phase
+
+ logical :: alpha_alpha,beta_beta,alpha_beta,spin_trace
+ logical :: is_integer_in_string
+ alpha_alpha = .False.
+ beta_beta = .False.
+ alpha_beta = .False.
+ spin_trace = .False.
+ if( ispin == 1)then
+ alpha_alpha = .True.
+ else if(ispin == 2)then
+ beta_beta = .True.
+ else if(ispin == 3)then
+ alpha_beta = .True.
+ else if(ispin == 4)then
+ spin_trace = .True.
+ endif
+
+ call bitstring_to_list_ab(det_1, occ, n_occ_ab, N_int)
+ call get_single_excitation(det_1,det_2,exc,phase,N_int)
+ if(alpha_alpha.or.spin_trace)then
+ if (exc(0,1,1) == 1) then
+ ! Mono alpha
+ h1 = exc(1,1,1)
+ if(.not.is_integer_in_string(h1,orb_bitmask,N_int))return
+ h1 = list_orb_reverse(h1)
+ p1 = exc(1,2,1)
+ if(.not.is_integer_in_string(p1,orb_bitmask,N_int))return
+ p1 = list_orb_reverse(p1)
+ do i = 1, n_occ_ab(1)
+ h2 = occ(i,1)
+ if(.not.is_integer_in_string(h2,orb_bitmask,N_int))cycle
+ h2 = list_orb_reverse(h2)
+
+ nkeys += 1
+ do istate = 1, N_st
+ values(istate,nkeys) = 0.5d0 * c_1(istate) * phase
+ enddo
+ keys(1,nkeys) = h1
+ keys(2,nkeys) = h2
+ keys(3,nkeys) = p1
+ keys(4,nkeys) = h2
+
+ nkeys += 1
+ do istate = 1, N_st
+ values(istate,nkeys) = - 0.5d0 * c_1(istate) * phase
+ enddo
+ keys(1,nkeys) = h1
+ keys(2,nkeys) = h2
+ keys(3,nkeys) = h2
+ keys(4,nkeys) = p1
+
+ nkeys += 1
+ do istate = 1, N_st
+ values(istate,nkeys) = 0.5d0 * c_1(istate) * phase
+ enddo
+ keys(1,nkeys) = h2
+ keys(2,nkeys) = h1
+ keys(3,nkeys) = h2
+ keys(4,nkeys) = p1
+
+ nkeys += 1
+ do istate = 1, N_st
+ values(istate,nkeys) = - 0.5d0 * c_1(istate) * phase
+ enddo
+ keys(1,nkeys) = h2
+ keys(2,nkeys) = h1
+ keys(3,nkeys) = p1
+ keys(4,nkeys) = h2
+ enddo
+ else
+ return
+ endif
+ endif
+ end
+
+ subroutine orb_range_off_diag_single_to_all_states_bb_dm_buffer(det_1,det_2,c_1,N_st,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
+ use bitmasks
+ BEGIN_DOC
+ ! routine that update the OFF DIAGONAL PART of the two body rdms in a specific range of orbitals for
+ !
+ ! a given couple of determinant det_1, det_2 being a BETA SINGLE excitation with respect to one another
+ !
+ ! c_1 is supposed to be a scalar quantity, such as state averaged coef of the determinant det_1
+ !
+ ! big_array(dim1,dim1,dim1,dim1) is the two-body rdm to be updated in physicist notation
+ !
+ ! orb_bitmask(N_int) is the bitmask for the orbital range, list_orb_reverse(mo_num) is the inverse range of orbitals
+ !
+ ! ispin determines which spin-spin component of the two-rdm you will update
+ !
+ ! ispin == 1 :: alpha/ alpha
+ ! ispin == 2 :: beta / beta
+ ! ispin == 3 :: alpha/ beta
+ ! ispin == 4 :: spin traced <=> total two-rdm
+ !
+ ! here, only ispin == 2 or 4 will do something
+ END_DOC
+ implicit none
+ integer, intent(in) :: ispin,sze_buff,N_st
+ integer(bit_kind), intent(in) :: det_1(N_int,2),det_2(N_int,2)
+ integer, intent(in) :: list_orb_reverse(mo_num)
+ integer(bit_kind), intent(in) :: orb_bitmask(N_int)
+ double precision, intent(in) :: c_1(N_st)
+ double precision, intent(out) :: values(N_st,sze_buff)
+ integer , intent(out) :: keys(4,sze_buff)
+ integer , intent(inout):: nkeys
+
+ integer :: occ(N_int*bit_kind_size,2)
+ integer :: n_occ_ab(2)
+ integer :: i,j,h1,h2,p1,istate
+ integer :: exc(0:2,2,2)
+ double precision :: phase
+ logical :: alpha_alpha,beta_beta,alpha_beta,spin_trace
+ logical :: is_integer_in_string
+ alpha_alpha = .False.
+ beta_beta = .False.
+ alpha_beta = .False.
+ spin_trace = .False.
+ if( ispin == 1)then
+ alpha_alpha = .True.
+ else if(ispin == 2)then
+ beta_beta = .True.
+ else if(ispin == 3)then
+ alpha_beta = .True.
+ else if(ispin == 4)then
+ spin_trace = .True.
+ endif
+
+
+ call bitstring_to_list_ab(det_1, occ, n_occ_ab, N_int)
+ call get_single_excitation(det_1,det_2,exc,phase,N_int)
+ if(beta_beta.or.spin_trace)then
+ if (exc(0,1,1) == 1) then
+ return
+ else
+ ! Mono beta
+ h1 = exc(1,1,2)
+ if(.not.is_integer_in_string(h1,orb_bitmask,N_int))return
+ h1 = list_orb_reverse(h1)
+ p1 = exc(1,2,2)
+ if(.not.is_integer_in_string(p1,orb_bitmask,N_int))return
+ p1 = list_orb_reverse(p1)
+ do i = 1, n_occ_ab(2)
+ h2 = occ(i,2)
+ if(.not.is_integer_in_string(h2,orb_bitmask,N_int))cycle
+ h2 = list_orb_reverse(h2)
+ nkeys += 1
+ do istate = 1, N_st
+ values(istate,nkeys) = 0.5d0 * c_1(istate) * phase
+ enddo
+ keys(1,nkeys) = h1
+ keys(2,nkeys) = h2
+ keys(3,nkeys) = p1
+ keys(4,nkeys) = h2
+
+ nkeys += 1
+ do istate = 1, N_st
+ values(istate,nkeys) = - 0.5d0 * c_1(istate) * phase
+ enddo
+ keys(1,nkeys) = h1
+ keys(2,nkeys) = h2
+ keys(3,nkeys) = h2
+ keys(4,nkeys) = p1
+
+ nkeys += 1
+ do istate = 1, N_st
+ values(istate,nkeys) = 0.5d0 * c_1(istate) * phase
+ enddo
+ keys(1,nkeys) = h2
+ keys(2,nkeys) = h1
+ keys(3,nkeys) = h2
+ keys(4,nkeys) = p1
+
+ nkeys += 1
+ do istate = 1, N_st
+ values(istate,nkeys) = - 0.5d0 * c_1(istate) * phase
+ enddo
+ keys(1,nkeys) = h2
+ keys(2,nkeys) = h1
+ keys(3,nkeys) = p1
+ keys(4,nkeys) = h2
+ enddo
+ endif
+ endif
+ end
+
+
+ subroutine orb_range_off_diag_double_to_all_states_aa_dm_buffer(det_1,det_2,c_1,N_st,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
+ use bitmasks
+ BEGIN_DOC
+ ! routine that update the OFF DIAGONAL PART of the two body rdms in a specific range of orbitals for
+ !
+ ! a given couple of determinant det_1, det_2 being a ALPHA/ALPHA DOUBLE excitation with respect to one another
+ !
+ ! c_1 is supposed to be a scalar quantity, such as state averaged coef of the determinant det_1
+ !
+ ! big_array(dim1,dim1,dim1,dim1) is the two-body rdm to be updated in physicist notation
+ !
+ ! orb_bitmask(N_int) is the bitmask for the orbital range, list_orb_reverse(mo_num) is the inverse range of orbitals
+ !
+ ! ispin determines which spin-spin component of the two-rdm you will update
+ !
+ ! ispin == 1 :: alpha/ alpha
+ ! ispin == 2 :: beta / beta
+ ! ispin == 3 :: alpha/ beta
+ ! ispin == 4 :: spin traced <=> total two-rdm
+ !
+ ! here, only ispin == 1 or 4 will do something
+ END_DOC
+ implicit none
+ integer, intent(in) :: ispin,sze_buff,N_st
+ integer(bit_kind), intent(in) :: det_1(N_int),det_2(N_int)
+ integer, intent(in) :: list_orb_reverse(mo_num)
+ double precision, intent(in) :: c_1(N_st)
+ double precision, intent(out) :: values(N_st,sze_buff)
+ integer , intent(out) :: keys(4,sze_buff)
+ integer , intent(inout):: nkeys
+
+
+ integer :: i,j,h1,h2,p1,p2,istate
+ integer :: exc(0:2,2)
+ double precision :: phase
+
+ logical :: alpha_alpha,beta_beta,alpha_beta,spin_trace
+ logical :: is_integer_in_string
+ alpha_alpha = .False.
+ beta_beta = .False.
+ alpha_beta = .False.
+ spin_trace = .False.
+ if( ispin == 1)then
+ alpha_alpha = .True.
+ else if(ispin == 2)then
+ beta_beta = .True.
+ else if(ispin == 3)then
+ alpha_beta = .True.
+ else if(ispin == 4)then
+ spin_trace = .True.
+ endif
+ call get_double_excitation_spin(det_1,det_2,exc,phase,N_int)
+ h1 =exc(1,1)
+ if(list_orb_reverse(h1).lt.0)return
+ h1 = list_orb_reverse(h1)
+ h2 =exc(2,1)
+ if(list_orb_reverse(h2).lt.0)return
+ h2 = list_orb_reverse(h2)
+ p1 =exc(1,2)
+ if(list_orb_reverse(p1).lt.0)return
+ p1 = list_orb_reverse(p1)
+ p2 =exc(2,2)
+ if(list_orb_reverse(p2).lt.0)return
+ p2 = list_orb_reverse(p2)
+ if(alpha_alpha.or.spin_trace)then
+ nkeys += 1
+
+ do istate = 1, N_st
+ values(istate,nkeys) = 0.5d0 * c_1(istate) * phase
+ enddo
+ keys(1,nkeys) = h1
+ keys(2,nkeys) = h2
+ keys(3,nkeys) = p1
+ keys(4,nkeys) = p2
+
+ nkeys += 1
+ do istate = 1, N_st
+ values(istate,nkeys) = - 0.5d0 * c_1(istate) * phase
+ enddo
+ keys(1,nkeys) = h1
+ keys(2,nkeys) = h2
+ keys(3,nkeys) = p2
+ keys(4,nkeys) = p1
+
+ nkeys += 1
+ do istate = 1, N_st
+ values(istate,nkeys) = 0.5d0 * c_1(istate) * phase
+ enddo
+ keys(1,nkeys) = h2
+ keys(2,nkeys) = h1
+ keys(3,nkeys) = p2
+ keys(4,nkeys) = p1
+
+ nkeys += 1
+ do istate = 1, N_st
+ values(istate,nkeys) = - 0.5d0 * c_1(istate) * phase
+ enddo
+ keys(1,nkeys) = h2
+ keys(2,nkeys) = h1
+ keys(3,nkeys) = p1
+ keys(4,nkeys) = p2
+ endif
+ end
+
+ subroutine orb_range_off_diag_double_to_all_states_bb_dm_buffer(det_1,det_2,c_1,N_st,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
+ use bitmasks
+ BEGIN_DOC
+ ! routine that update the OFF DIAGONAL PART of the two body rdms in a specific range of orbitals for
+ !
+ ! a given couple of determinant det_1, det_2 being a BETA /BETA DOUBLE excitation with respect to one another
+ !
+ ! c_1 is supposed to be a scalar quantity, such as state averaged coef of the determinant det_1
+ !
+ ! big_array(dim1,dim1,dim1,dim1) is the two-body rdm to be updated in physicist notation
+ !
+ ! orb_bitmask(N_int) is the bitmask for the orbital range, list_orb_reverse(mo_num) is the inverse range of orbitals
+ !
+ ! ispin determines which spin-spin component of the two-rdm you will update
+ !
+ ! ispin == 1 :: alpha/ alpha
+ ! ispin == 2 :: beta / beta
+ ! ispin == 3 :: alpha/ beta
+ ! ispin == 4 :: spin traced <=> total two-rdm
+ !
+ ! here, only ispin == 2 or 4 will do something
+ END_DOC
+ implicit none
+
+ integer, intent(in) :: ispin,sze_buff,N_st
+ integer(bit_kind), intent(in) :: det_1(N_int),det_2(N_int)
+ integer, intent(in) :: list_orb_reverse(mo_num)
+ double precision, intent(in) :: c_1(N_st)
+ double precision, intent(out) :: values(N_st,sze_buff)
+ integer , intent(out) :: keys(4,sze_buff)
+ integer , intent(inout):: nkeys
+
+ integer :: i,j,h1,h2,p1,p2,istate
+ integer :: exc(0:2,2)
+ double precision :: phase
+ logical :: alpha_alpha,beta_beta,alpha_beta,spin_trace
+ logical :: is_integer_in_string
+ alpha_alpha = .False.
+ beta_beta = .False.
+ alpha_beta = .False.
+ spin_trace = .False.
+ if( ispin == 1)then
+ alpha_alpha = .True.
+ else if(ispin == 2)then
+ beta_beta = .True.
+ else if(ispin == 3)then
+ alpha_beta = .True.
+ else if(ispin == 4)then
+ spin_trace = .True.
+ endif
+
+ call get_double_excitation_spin(det_1,det_2,exc,phase,N_int)
+ h1 =exc(1,1)
+ if(list_orb_reverse(h1).lt.0)return
+ h1 = list_orb_reverse(h1)
+ h2 =exc(2,1)
+ if(list_orb_reverse(h2).lt.0)return
+ h2 = list_orb_reverse(h2)
+ p1 =exc(1,2)
+ if(list_orb_reverse(p1).lt.0)return
+ p1 = list_orb_reverse(p1)
+ p2 =exc(2,2)
+ if(list_orb_reverse(p2).lt.0)return
+ p2 = list_orb_reverse(p2)
+ if(beta_beta.or.spin_trace)then
+ nkeys += 1
+ do istate = 1, N_st
+ values(istate,nkeys) = 0.5d0 * c_1(istate) * phase
+ enddo
+ keys(1,nkeys) = h1
+ keys(2,nkeys) = h2
+ keys(3,nkeys) = p1
+ keys(4,nkeys) = p2
+
+ nkeys += 1
+ do istate = 1, N_st
+ values(istate,nkeys) = - 0.5d0 * c_1(istate) * phase
+ enddo
+ keys(1,nkeys) = h1
+ keys(2,nkeys) = h2
+ keys(3,nkeys) = p2
+ keys(4,nkeys) = p1
+
+ nkeys += 1
+ do istate = 1, N_st
+ values(istate,nkeys) = 0.5d0 * c_1(istate) * phase
+ enddo
+ keys(1,nkeys) = h2
+ keys(2,nkeys) = h1
+ keys(3,nkeys) = p2
+ keys(4,nkeys) = p1
+
+ nkeys += 1
+ do istate = 1, N_st
+ values(istate,nkeys) = - 0.5d0 * c_1(istate) * phase
+ enddo
+ keys(1,nkeys) = h2
+ keys(2,nkeys) = h1
+ keys(3,nkeys) = p1
+ keys(4,nkeys) = p2
+ endif
+ end
+
diff --git a/src/two_body_rdm/compute_orb_range_omp.irp.f b/src/two_rdm_routines/update_state_av_rdm.irp.f
similarity index 90%
rename from src/two_body_rdm/compute_orb_range_omp.irp.f
rename to src/two_rdm_routines/update_state_av_rdm.irp.f
index 0ba934d7..35024331 100644
--- a/src/two_body_rdm/compute_orb_range_omp.irp.f
+++ b/src/two_rdm_routines/update_state_av_rdm.irp.f
@@ -1,4 +1,4 @@
- subroutine orb_range_diag_to_all_two_rdm_dm_buffer(det_1,c_1,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
+ subroutine orb_range_diag_to_all_2_rdm_dm_buffer(det_1,c_1,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
use bitmasks
BEGIN_DOC
! routine that update the DIAGONAL PART of the two body rdms in a specific range of orbitals for a given determinant det_1
@@ -57,6 +57,8 @@
i2 = occ(j,2)
h1 = list_orb_reverse(i1)
h2 = list_orb_reverse(i2)
+ ! If alpha/beta, electron 1 is alpha, electron 2 is beta
+ ! Therefore you don't necessayr have symmetry between electron 1 and 2
nkeys += 1
values(nkeys) = c_1
keys(1,nkeys) = h1
@@ -173,7 +175,7 @@
end
- subroutine orb_range_off_diag_double_to_two_rdm_ab_dm_buffer(det_1,det_2,c_1,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
+ subroutine orb_range_off_diag_double_to_2_rdm_ab_dm_buffer(det_1,det_2,c_1,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
use bitmasks
BEGIN_DOC
! routine that update the OFF DIAGONAL PART of the two body rdms in a specific range of orbitals for
@@ -255,7 +257,7 @@
endif
end
- subroutine orb_range_off_diag_single_to_two_rdm_ab_dm_buffer(det_1,det_2,c_1,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
+ subroutine orb_range_off_diag_single_to_2_rdm_ab_dm_buffer(det_1,det_2,c_1,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
use bitmasks
BEGIN_DOC
! routine that update the OFF DIAGONAL PART of the two body rdms in a specific range of orbitals for
@@ -281,6 +283,7 @@
integer, intent(in) :: ispin,sze_buff
integer(bit_kind), intent(in) :: det_1(N_int,2),det_2(N_int,2)
integer, intent(in) :: list_orb_reverse(mo_num)
+ integer(bit_kind), intent(in) :: orb_bitmask(N_int)
double precision, intent(in) :: c_1
double precision, intent(out) :: values(sze_buff)
integer , intent(out) :: keys(4,sze_buff)
@@ -314,14 +317,14 @@
if (exc(0,1,1) == 1) then
! Mono alpha
h1 = exc(1,1,1)
- if(list_orb_reverse(h1).lt.0)return
+ if(.not.is_integer_in_string(h1,orb_bitmask,N_int))return
h1 = list_orb_reverse(h1)
p1 = exc(1,2,1)
- if(list_orb_reverse(p1).lt.0)return
+ if(.not.is_integer_in_string(p1,orb_bitmask,N_int))return
p1 = list_orb_reverse(p1)
do i = 1, n_occ_ab(2)
h2 = occ(i,2)
- if(list_orb_reverse(h2).lt.0)return
+ if(.not.is_integer_in_string(h2,orb_bitmask,N_int))cycle
h2 = list_orb_reverse(h2)
nkeys += 1
values(nkeys) = c_1 * phase
@@ -333,14 +336,14 @@
else
! Mono beta
h1 = exc(1,1,2)
- if(list_orb_reverse(h1).lt.0)return
+ if(.not.is_integer_in_string(h1,orb_bitmask,N_int))return
h1 = list_orb_reverse(h1)
p1 = exc(1,2,2)
- if(list_orb_reverse(p1).lt.0)return
+ if(.not.is_integer_in_string(p1,orb_bitmask,N_int))return
p1 = list_orb_reverse(p1)
do i = 1, n_occ_ab(1)
h2 = occ(i,1)
- if(list_orb_reverse(h2).lt.0)return
+ if(.not.is_integer_in_string(h2,orb_bitmask,N_int))cycle
h2 = list_orb_reverse(h2)
nkeys += 1
values(nkeys) = c_1 * phase
@@ -354,14 +357,14 @@
if (exc(0,1,1) == 1) then
! Mono alpha
h1 = exc(1,1,1)
- if(list_orb_reverse(h1).lt.0)return
+ if(.not.is_integer_in_string(h1,orb_bitmask,N_int))return
h1 = list_orb_reverse(h1)
p1 = exc(1,2,1)
- if(list_orb_reverse(p1).lt.0)return
+ if(.not.is_integer_in_string(p1,orb_bitmask,N_int))return
p1 = list_orb_reverse(p1)
do i = 1, n_occ_ab(2)
h2 = occ(i,2)
- if(list_orb_reverse(h2).lt.0)return
+ if(.not.is_integer_in_string(h2,orb_bitmask,N_int))cycle
h2 = list_orb_reverse(h2)
nkeys += 1
values(nkeys) = 0.5d0 * c_1 * phase
@@ -379,19 +382,15 @@
else
! Mono beta
h1 = exc(1,1,2)
- if(list_orb_reverse(h1).lt.0)return
+ if(.not.is_integer_in_string(h1,orb_bitmask,N_int))return
h1 = list_orb_reverse(h1)
p1 = exc(1,2,2)
- if(list_orb_reverse(p1).lt.0)return
+ if(.not.is_integer_in_string(p1,orb_bitmask,N_int))return
p1 = list_orb_reverse(p1)
- !print*,'****************'
- !print*,'****************'
- !print*,'h1,p1',h1,p1
do i = 1, n_occ_ab(1)
h2 = occ(i,1)
- if(list_orb_reverse(h2).lt.0)return
+ if(.not.is_integer_in_string(h2,orb_bitmask,N_int))cycle
h2 = list_orb_reverse(h2)
- ! print*,'h2 = ',h2
nkeys += 1
values(nkeys) = 0.5d0 * c_1 * phase
keys(1,nkeys) = h1
@@ -409,7 +408,7 @@
endif
end
- subroutine orb_range_off_diag_single_to_two_rdm_aa_dm_buffer(det_1,det_2,c_1,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
+ subroutine orb_range_off_diag_single_to_2_rdm_aa_dm_buffer(det_1,det_2,c_1,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
BEGIN_DOC
! routine that update the OFF DIAGONAL PART of the two body rdms in a specific range of orbitals for
!
@@ -435,6 +434,7 @@
integer, intent(in) :: ispin,sze_buff
integer(bit_kind), intent(in) :: det_1(N_int,2),det_2(N_int,2)
integer, intent(in) :: list_orb_reverse(mo_num)
+ integer(bit_kind), intent(in) :: orb_bitmask(N_int)
double precision, intent(in) :: c_1
double precision, intent(out) :: values(sze_buff)
integer , intent(out) :: keys(4,sze_buff)
@@ -468,14 +468,14 @@
if (exc(0,1,1) == 1) then
! Mono alpha
h1 = exc(1,1,1)
- if(list_orb_reverse(h1).lt.0)return
+ if(.not.is_integer_in_string(h1,orb_bitmask,N_int))return
h1 = list_orb_reverse(h1)
p1 = exc(1,2,1)
- if(list_orb_reverse(p1).lt.0)return
+ if(.not.is_integer_in_string(p1,orb_bitmask,N_int))return
p1 = list_orb_reverse(p1)
do i = 1, n_occ_ab(1)
h2 = occ(i,1)
- if(list_orb_reverse(h2).lt.0)return
+ if(.not.is_integer_in_string(h2,orb_bitmask,N_int))cycle
h2 = list_orb_reverse(h2)
nkeys += 1
@@ -512,7 +512,7 @@
endif
end
- subroutine orb_range_off_diag_single_to_two_rdm_bb_dm_buffer(det_1,det_2,c_1,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
+ subroutine orb_range_off_diag_single_to_2_rdm_bb_dm_buffer(det_1,det_2,c_1,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
use bitmasks
BEGIN_DOC
! routine that update the OFF DIAGONAL PART of the two body rdms in a specific range of orbitals for
@@ -538,6 +538,7 @@
integer, intent(in) :: ispin,sze_buff
integer(bit_kind), intent(in) :: det_1(N_int,2),det_2(N_int,2)
integer, intent(in) :: list_orb_reverse(mo_num)
+ integer(bit_kind), intent(in) :: orb_bitmask(N_int)
double precision, intent(in) :: c_1
double precision, intent(out) :: values(sze_buff)
integer , intent(out) :: keys(4,sze_buff)
@@ -573,14 +574,14 @@
else
! Mono beta
h1 = exc(1,1,2)
- if(list_orb_reverse(h1).lt.0)return
+ if(.not.is_integer_in_string(h1,orb_bitmask,N_int))return
h1 = list_orb_reverse(h1)
p1 = exc(1,2,2)
- if(list_orb_reverse(p1).lt.0)return
+ if(.not.is_integer_in_string(p1,orb_bitmask,N_int))return
p1 = list_orb_reverse(p1)
do i = 1, n_occ_ab(2)
h2 = occ(i,2)
- if(list_orb_reverse(h2).lt.0)return
+ if(.not.is_integer_in_string(h2,orb_bitmask,N_int))cycle
h2 = list_orb_reverse(h2)
nkeys += 1
values(nkeys) = 0.5d0 * c_1 * phase
@@ -615,7 +616,7 @@
end
- subroutine orb_range_off_diag_double_to_two_rdm_aa_dm_buffer(det_1,det_2,c_1,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
+ subroutine orb_range_off_diag_double_to_2_rdm_aa_dm_buffer(det_1,det_2,c_1,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
use bitmasks
BEGIN_DOC
! routine that update the OFF DIAGONAL PART of the two body rdms in a specific range of orbitals for
@@ -710,7 +711,7 @@
endif
end
- subroutine orb_range_off_diag_double_to_two_rdm_bb_dm_buffer(det_1,det_2,c_1,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
+ subroutine orb_range_off_diag_double_to_2_rdm_bb_dm_buffer(det_1,det_2,c_1,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
use bitmasks
BEGIN_DOC
! routine that update the OFF DIAGONAL PART of the two body rdms in a specific range of orbitals for
diff --git a/src/utils/extrapolation.irp.f b/src/utils/extrapolation.irp.f
index feb550bb..6af4c0b7 100644
--- a/src/utils/extrapolation.irp.f
+++ b/src/utils/extrapolation.irp.f
@@ -23,7 +23,7 @@ subroutine extrapolate_data(N_data, data, pt2, output)
x(i,2) = pt2_rev(i)
enddo
do ifit=2,N_data
- call get_pseudo_inverse(x,size(x,1),ifit,2,x_inv,size(x_inv,1))
+ call get_pseudo_inverse(x,size(x,1),ifit,2,x_inv,size(x_inv,1),1.d-10)
ab = matmul(x_inv(1:2,1:ifit),y(1:ifit))
output(ifit) = ab(1)
enddo
diff --git a/src/utils/integration.irp.f b/src/utils/integration.irp.f
index 3ff1bb42..c907e425 100644
--- a/src/utils/integration.irp.f
+++ b/src/utils/integration.irp.f
@@ -75,7 +75,6 @@ subroutine give_explicit_poly_and_gaussian(P_new,P_center,p,fact_k,iorder,alpha,
P_new(0,1) = 0.d0
P_new(0,2) = 0.d0
P_new(0,3) = 0.d0
-
!DIR$ FORCEINLINE
call gaussian_product(alpha,A_center,beta,B_center,fact_k,p,P_center)
if (fact_k < thresh) then
diff --git a/src/utils/linear_algebra.irp.f b/src/utils/linear_algebra.irp.f
index 778e59c7..f8d9e7c0 100644
--- a/src/utils/linear_algebra.irp.f
+++ b/src/utils/linear_algebra.irp.f
@@ -47,14 +47,14 @@ subroutine svd_complex(A,LDA,U,LDU,D,Vt,LDVt,m,n)
implicit none
BEGIN_DOC
! Compute A = U.D.Vt
- !
+ !
! LDx : leftmost dimension of x
!
! Dimension of A is m x n
! A,U,Vt are complex*16
! D is double precision
END_DOC
-
+
integer, intent(in) :: LDA, LDU, LDVt, m, n
complex*16, intent(in) :: A(LDA,n)
complex*16, intent(out) :: U(LDU,m)
@@ -63,12 +63,12 @@ subroutine svd_complex(A,LDA,U,LDU,D,Vt,LDVt,m,n)
complex*16,allocatable :: work(:)
double precision,allocatable :: rwork(:)
integer :: info, lwork, i, j, k, lrwork
-
+
complex*16,allocatable :: A_tmp(:,:)
- allocate (A_tmp(LDA,n))
+ allocate (A_tmp(LDA,n))
A_tmp = A
lrwork = 5*min(m,n)
-
+
! Find optimal size for temp arrays
allocate(work(1),rwork(lrwork))
lwork = -1
@@ -76,25 +76,25 @@ subroutine svd_complex(A,LDA,U,LDU,D,Vt,LDVt,m,n)
D, U, LDU, Vt, LDVt, work, lwork, rwork, info)
lwork = int(work(1))
deallocate(work)
-
+
allocate(work(lwork))
call zgesvd('A','A', m, n, A_tmp, LDA, &
D, U, LDU, Vt, LDVt, work, lwork, rwork, info)
deallocate(work,rwork,A_tmp)
-
+
if (info /= 0) then
print *, info, ': SVD failed'
stop
endif
-
+
end
-
-subroutine ortho_canonical_complex(overlap,LDA,N,C,LDC,m)
+
+subroutine ortho_canonical_complex(overlap,LDA,N,C,LDC,m,cutoff)
implicit none
BEGIN_DOC
! Compute C_new=C_old.U.s^-1/2 canonical orthogonalization.
!
- ! overlap : overlap matrix
+ ! overlap : overlap matrix
!
! LDA : leftmost dimension of overlap array
!
@@ -108,10 +108,11 @@ subroutine ortho_canonical_complex(overlap,LDA,N,C,LDC,m)
! m : Coefficients matrix is MxN, ( array is (LDC,N) )
!
END_DOC
-
+
integer, intent(in) :: lda, ldc, n
integer, intent(out) :: m
complex*16, intent(in) :: overlap(lda,n)
+ double precision, intent(in) :: cutoff
complex*16, intent(inout) :: C(ldc,n)
complex*16, allocatable :: U(:,:)
complex*16, allocatable :: Vt(:,:)
@@ -119,59 +120,55 @@ subroutine ortho_canonical_complex(overlap,LDA,N,C,LDC,m)
complex*16, allocatable :: S(:,:)
!DIR$ ATTRIBUTES ALIGN : 64 :: U, Vt, D
integer :: info, i, j
-
+ double precision :: local_cutoff
+
if (n < 2) then
return
endif
-
+
allocate (U(ldc,n), Vt(lda,n), D(n), S(lda,n))
-
+
call svd_complex(overlap,lda,U,ldc,D,Vt,lda,n,n)
-
+
D(:) = dsqrt(D(:))
+ local_cutoff = dsqrt(cutoff)*D(1) ! such that D(i)/D(1) > dsqrt(cutoff) is kept
m=n
do i=1,n
- if ( D(i) >= 1.d-6 ) then
+ if ( D(i) >= local_cutoff ) then
D(i) = 1.d0/D(i)
else
m = i-1
- print *, 'Removed Linear dependencies below:', 1.d0/D(m)
+ print *, 'Removed Linear dependencies below:', local_cutoff
exit
endif
enddo
- do i=m+1,n
+ do i=m+1,n
D(i) = 0.d0
- enddo
-
- do i=1,m
- if ( D(i) >= 1.d5 ) then
- print *, 'Warning: Basis set may have linear dependence problems'
- endif
enddo
-
+
do j=1,n
do i=1,n
S(i,j) = U(i,j)*D(j)
enddo
enddo
-
+
do j=1,n
do i=1,n
U(i,j) = C(i,j)
enddo
enddo
-
+
call zgemm('N','N',n,n,n,(1.d0,0.d0),U,size(U,1),S,size(S,1),(0.d0,0.d0),C,size(C,1))
- deallocate (U, Vt, D, S)
-
-end
-
-
+ deallocate (U, Vt, D, S)
+
+end
+
+
subroutine ortho_qr_complex_old(A,LDA,m,n)
implicit none
BEGIN_DOC
! Orthogonalization using Q.R factorization
- !
+ !
! A : matrix to orthogonalize
!
! LDA : leftmost dimension of A
@@ -183,7 +180,7 @@ subroutine ortho_qr_complex_old(A,LDA,m,n)
END_DOC
integer, intent(in) :: m,n, LDA
complex*16, intent(inout) :: A(LDA,n)
-
+
integer :: lwork, info
integer, allocatable :: jpvt(:)
complex*16, allocatable :: tau(:), work(:)
@@ -270,7 +267,7 @@ subroutine ortho_qr_unblocked_complex(A,LDA,m,n)
END_DOC
integer, intent(in) :: m,n, LDA
complex*16, intent(inout) :: A(LDA,n)
-
+
integer :: info
complex*16, allocatable :: tau(:), work(:)
@@ -287,13 +284,13 @@ subroutine ortho_qr_unblocked_complex(A,LDA,m,n)
endif
deallocate(work,tau)
end
-
-subroutine ortho_lowdin_complex(overlap,LDA,N,C,LDC,m)
+
+subroutine ortho_lowdin_complex(overlap,LDA,N,C,LDC,m,cutoff)
implicit none
BEGIN_DOC
! Compute C_new=C_old.S^-1/2 orthogonalization.
!
- ! overlap : overlap matrix
+ ! overlap : overlap matrix
!
! LDA : leftmost dimension of overlap array
!
@@ -307,7 +304,7 @@ subroutine ortho_lowdin_complex(overlap,LDA,N,C,LDC,m)
! M : Coefficients matrix is MxN, ( array is (LDC,N) )
!
END_DOC
-
+
integer, intent(in) :: LDA, ldc, n, m
complex*16, intent(in) :: overlap(lda,n)
complex*16, intent(inout) :: C(ldc,n)
@@ -315,8 +312,10 @@ subroutine ortho_lowdin_complex(overlap,LDA,N,C,LDC,m)
complex*16, allocatable :: Vt(:,:)
double precision, allocatable :: D(:)
complex*16, allocatable :: S(:,:)
- integer :: info, i, j, k
-
+ double precision, intent(in) :: cutoff
+ double precision :: local_cutoff
+ integer :: info, i, j, k, mm
+
if (n < 2) then
return
endif
@@ -324,27 +323,32 @@ subroutine ortho_lowdin_complex(overlap,LDA,N,C,LDC,m)
allocate(U(ldc,n),Vt(lda,n),S(lda,n),D(n))
call svd_complex(overlap,lda,U,ldc,D,Vt,lda,n,n)
-
- !$OMP PARALLEL DEFAULT(NONE) &
- !$OMP SHARED(S,U,D,Vt,n,C,m) &
- !$OMP PRIVATE(i,j,k)
-
- !$OMP DO
+ D(:) = dsqrt(D(:))
+ local_cutoff = dsqrt(cutoff)*D(1) ! such that D(i)/D(1) > dsqrt(cutoff) is kept
+ mm=n
do i=1,n
- if ( D(i) < 1.d-6 ) then
- D(i) = 0.d0
+ if ( D(i) >= local_cutoff) then
+ D(i) = 1.d0/D(i)
else
- D(i) = 1.d0/dsqrt(D(i))
+ mm = mm-1
+ D(i) = 0.d0
endif
do j=1,n
S(j,i) = (0.d0,0.d0)
enddo
enddo
- !$OMP END DO
+
+ if (mm < n) then
+ print *, 'Removed Linear dependencies below ', local_cutoff
+ endif
+
+ !$OMP PARALLEL DEFAULT(NONE) &
+ !$OMP SHARED(S,U,D,Vt,n,C,m,local_cutoff) &
+ !$OMP PRIVATE(i,j,k)
do k=1,n
if (D(k) /= 0.d0) then
- !$OMP DO
+ !$OMP DO SCHEDULE(STATIC)
do j=1,n
do i=1,n
S(i,j) = S(i,j) + U(i,k)*D(k)*Vt(k,j)
@@ -353,7 +357,7 @@ subroutine ortho_lowdin_complex(overlap,LDA,N,C,LDC,m)
!$OMP END DO NOWAIT
endif
enddo
-
+
!$OMP BARRIER
!$OMP DO
do j=1,n
@@ -362,11 +366,11 @@ subroutine ortho_lowdin_complex(overlap,LDA,N,C,LDC,m)
enddo
enddo
!$OMP END DO
-
+
!$OMP END PARALLEL
call zgemm('N','N',m,n,n,(1.d0,0.d0),U,size(U,1),S,size(S,1),(0.d0,0.d0),C,size(C,1))
-
+
deallocate(U,Vt,S,D)
end
@@ -399,15 +403,16 @@ subroutine get_inverse_complex(A,LDA,m,C,LDC)
end
-subroutine get_pseudo_inverse_complex(A,LDA,m,n,C,LDC)
+subroutine get_pseudo_inverse_complex(A,LDA,m,n,C,LDC,cutoff)
implicit none
BEGIN_DOC
! Find C = A^-1
END_DOC
integer, intent(in) :: m,n, LDA, LDC
complex*16, intent(in) :: A(LDA,n)
+ double precision, intent(in) :: cutoff
complex*16, intent(out) :: C(LDC,m)
-
+
double precision, allocatable :: D(:), rwork(:)
complex*16, allocatable :: U(:,:), Vt(:,:), work(:), A_tmp(:,:)
integer :: info, lwork
@@ -432,15 +437,15 @@ subroutine get_pseudo_inverse_complex(A,LDA,m,n,C,LDC)
print *, info, ':: SVD failed'
stop 1
endif
-
+
do i=1,n
- if (D(i)/D(1) > 1.d-10) then
+ if (D(i) > cutoff*D(1)) then
D(i) = 1.d0/D(i)
else
D(i) = 0.d0
endif
enddo
-
+
C = (0.d0,0.d0)
do i=1,m
do j=1,n
@@ -449,9 +454,9 @@ subroutine get_pseudo_inverse_complex(A,LDA,m,n,C,LDC)
enddo
enddo
enddo
-
+
deallocate(U,D,Vt,work,A_tmp,rwork)
-
+
end
subroutine lapack_diagd_diag_in_place_complex(eigvalues,eigvectors,nmax,n)
@@ -534,7 +539,7 @@ subroutine lapack_diagd_diag_in_place_complex(eigvalues,eigvectors,nmax,n)
end
subroutine lapack_diagd_diag_complex(eigvalues,eigvectors,H,nmax,n)
- implicit none
+ implicit none
BEGIN_DOC
! Diagonalize matrix H(complex)
!
@@ -676,7 +681,7 @@ subroutine lapack_diagd_complex(eigvalues,eigvectors,H,nmax,n)
allocate (work(lwork),iwork(liwork),rwork(lrwork))
call ZHEEVD( 'V', 'U', n, A, nmax, eigenvalues, work, lwork, &
rwork, lrwork, iwork, liwork, info )
- deallocate(work,iwork,rwork)
+ deallocate(work,iwork,rwork)
if (info < 0) then
@@ -699,7 +704,7 @@ subroutine lapack_diagd_complex(eigvalues,eigvectors,H,nmax,n)
end
subroutine lapack_diag_complex(eigvalues,eigvectors,H,nmax,n)
- implicit none
+ implicit none
BEGIN_DOC
! Diagonalize matrix H (complex)
!
@@ -754,10 +759,10 @@ subroutine lapack_diag_complex(eigvalues,eigvectors,H,nmax,n)
do j=1,n
print *, H(i,j)
enddo
- enddo
+ enddo
stop 1
end if
-
+
eigvectors = (0.d0,0.d0)
eigvalues = 0.d0
do j = 1, n
@@ -767,12 +772,12 @@ subroutine lapack_diag_complex(eigvalues,eigvectors,H,nmax,n)
enddo
enddo
deallocate(A,eigenvalues)
-end
-
+end
+
subroutine matrix_vector_product_complex(u0,u1,matrix,sze,lda)
implicit none
BEGIN_DOC
-! performs u1 += u0 * matrix
+! performs u1 += u0 * matrix
END_DOC
integer, intent(in) :: sze,lda
complex*16, intent(in) :: u0(sze)
@@ -786,7 +791,7 @@ subroutine matrix_vector_product_complex(u0,u1,matrix,sze,lda)
call zhemv('U', sze, (1.d0,0.d0), matrix, lda, u0, incx, (1.d0,0.d0), u1, incy)
end
-subroutine ortho_canonical(overlap,LDA,N,C,LDC,m)
+subroutine ortho_canonical(overlap,LDA,N,C,LDC,m,cutoff)
implicit none
BEGIN_DOC
! Compute C_new=C_old.U.s^-1/2 canonical orthogonalization.
@@ -809,6 +814,7 @@ subroutine ortho_canonical(overlap,LDA,N,C,LDC,m)
integer, intent(in) :: lda, ldc, n
integer, intent(out) :: m
double precision, intent(in) :: overlap(lda,n)
+ double precision, intent(in) :: cutoff
double precision, intent(inout) :: C(ldc,n)
double precision, allocatable :: U(:,:)
double precision, allocatable :: Vt(:,:)
@@ -816,6 +822,7 @@ subroutine ortho_canonical(overlap,LDA,N,C,LDC,m)
double precision, allocatable :: S(:,:)
!DIR$ ATTRIBUTES ALIGN : 64 :: U, Vt, D
integer :: info, i, j
+ double precision :: local_cutoff
if (n < 2) then
return
@@ -826,13 +833,14 @@ subroutine ortho_canonical(overlap,LDA,N,C,LDC,m)
call svd(overlap,lda,U,ldc,D,Vt,lda,n,n)
D(:) = dsqrt(D(:))
+ local_cutoff = dsqrt(cutoff)*D(1) ! such that D(i)/D(1) > dsqrt(cutoff) is kept
m=n
do i=1,n
- if ( D(i) >= 1.d-6 ) then
+ if ( D(i) >= local_cutoff ) then
D(i) = 1.d0/D(i)
else
m = i-1
- print *, 'Removed Linear dependencies below:', 1.d0/D(m)
+ print *, 'Removed Linear dependencies below:', local_cutoff
exit
endif
enddo
@@ -840,12 +848,6 @@ subroutine ortho_canonical(overlap,LDA,N,C,LDC,m)
D(i) = 0.d0
enddo
- do i=1,m
- if ( D(i) >= 1.d5 ) then
- print *, 'Warning: Basis set may have linear dependence problems'
- endif
- enddo
-
do j=1,n
do i=1,n
S(i,j) = U(i,j)*D(j)
@@ -899,7 +901,7 @@ subroutine ortho_qr(A,LDA,m,n)
call dorgqr(m, n, n, A, LDA, TAU, WORK, LWORK, INFO)
! /!\ int(WORK(1)) becomes negative when WORK(1) > 2147483648
LWORK=max(n,int(WORK(1)))
-
+
deallocate(WORK)
allocate(WORK(LWORK))
call dorgqr(m, n, n, A, LDA, TAU, WORK, LWORK, INFO)
@@ -933,7 +935,7 @@ subroutine ortho_qr_unblocked(A,LDA,m,n)
deallocate(WORK,TAU)
end
-subroutine ortho_lowdin(overlap,LDA,N,C,LDC,m)
+subroutine ortho_lowdin(overlap,LDA,N,C,LDC,m,cutoff)
implicit none
BEGIN_DOC
! Compute C_new=C_old.S^-1/2 orthogonalization.
@@ -955,12 +957,14 @@ subroutine ortho_lowdin(overlap,LDA,N,C,LDC,m)
integer, intent(in) :: LDA, ldc, n, m
double precision, intent(in) :: overlap(lda,n)
+ double precision, intent(in) :: cutoff
double precision, intent(inout) :: C(ldc,n)
double precision, allocatable :: U(:,:)
double precision, allocatable :: Vt(:,:)
double precision, allocatable :: D(:)
double precision, allocatable :: S(:,:)
- integer :: info, i, j, k
+ integer :: info, i, j, k, mm
+ double precision :: local_cutoff
if (n < 2) then
return
@@ -969,23 +973,28 @@ subroutine ortho_lowdin(overlap,LDA,N,C,LDC,m)
allocate(U(ldc,n),Vt(lda,n),S(lda,n),D(n))
call svd(overlap,lda,U,ldc,D,Vt,lda,n,n)
-
- !$OMP PARALLEL DEFAULT(NONE) &
- !$OMP SHARED(S,U,D,Vt,n,C,m) &
- !$OMP PRIVATE(i,j,k)
-
- !$OMP DO
+ D(:) = dsqrt(D(:))
+ local_cutoff = dsqrt(cutoff)*D(1) ! such that D(i)/D(1) > dsqrt(cutoff) is kept
+ mm=n
do i=1,n
- if ( D(i) < 1.d-6 ) then
- D(i) = 0.d0
+ if ( D(i) >= local_cutoff) then
+ D(i) = 1.d0/D(i)
else
- D(i) = 1.d0/dsqrt(D(i))
+ mm = mm-1
+ D(i) = 0.d0
endif
do j=1,n
S(j,i) = 0.d0
enddo
enddo
- !$OMP END DO
+
+ if (mm < n) then
+ print *, 'Removed Linear dependencies below ', local_cutoff
+ endif
+
+ !$OMP PARALLEL DEFAULT(NONE) &
+ !$OMP SHARED(S,U,D,Vt,n,C,m,cutoff) &
+ !$OMP PRIVATE(i,j,k)
do k=1,n
if (D(k) /= 0.d0) then
@@ -1045,13 +1054,14 @@ subroutine get_inverse(A,LDA,m,C,LDC)
deallocate(ipiv,work)
end
-subroutine get_pseudo_inverse(A,LDA,m,n,C,LDC)
+subroutine get_pseudo_inverse(A,LDA,m,n,C,LDC,cutoff)
implicit none
BEGIN_DOC
! Find C = A^-1
END_DOC
integer, intent(in) :: m,n, LDA, LDC
double precision, intent(in) :: A(LDA,n)
+ double precision, intent(in) :: cutoff
double precision, intent(out) :: C(LDC,m)
double precision, allocatable :: U(:,:), D(:), Vt(:,:), work(:), A_tmp(:,:)
@@ -1079,7 +1089,7 @@ subroutine get_pseudo_inverse(A,LDA,m,n,C,LDC)
endif
do i=1,n
- if (D(i)/D(1) > 1.d-10) then
+ if (D(i)/D(1) > cutoff) then
D(i) = 1.d0/D(i)
else
D(i) = 0.d0
@@ -1112,7 +1122,7 @@ subroutine find_rotation(A,LDA,B,m,C,n)
double precision, allocatable :: A_inv(:,:)
allocate(A_inv(LDA,n))
- call get_pseudo_inverse(A,LDA,m,n,A_inv,LDA)
+ call get_pseudo_inverse(A,LDA,m,n,A_inv,LDA,1.d-10)
integer :: i,j,k
call dgemm('N','N',n,n,m,1.d0,A_inv,n,B,LDA,0.d0,C,n)
diff --git a/src/utils/need.irp.f b/src/utils/need.irp.f
deleted file mode 100644
index d3bedc30..00000000
--- a/src/utils/need.irp.f
+++ /dev/null
@@ -1,205 +0,0 @@
-
- double precision function SABpartial(zA,zB,A,B,nA,nB,gamA,gamB,l)
- implicit double precision(a-h,o-z)
- dimension nA(3),nB(3)
- dimension A(3),B(3)
- gamtot=gamA+gamB
- SABpartial=1.d0
-
- u=gamA/gamtot*A(l)+gamB/gamtot*B(l)
- arg=gamtot*u**2-gamA*A(l)**2-gamB*B(l)**2
- alpha=dexp(arg)
- &/gamtot**((1.d0+dfloat(nA(l))+dfloat(nB(l)))/2.d0)
- wA=dsqrt(gamtot)*(u-A(l))
- wB=dsqrt(gamtot)*(u-B(l))
- boundA=dsqrt(gamtot)*(zA-u)
- boundB=dsqrt(gamtot)*(zB-u)
-
- accu=0.d0
- do n=0,nA(l)
- do m=0,nB(l)
- integ=nA(l)+nB(l)-n-m
- accu=accu
- & +wA**n*wB**m*binom(nA(l),n)*binom(nB(l),m)
- & *(rinteg(integ,boundB)-rinteg(integ,boundA))
- enddo
- enddo
- SABpartial=SABpartial*accu*alpha
- end
-
- double precision function rintgauss(n)
- implicit double precision(a-h,o-z)
- rintgauss=dsqrt(dacos(-1.d0))
- if(n.eq.0)return
- if(n.eq.1)then
- rintgauss=0.d0
- return
- endif
- if(iand(n,1).eq.1)then
- rintgauss=0.d0
- return
- endif
- rintgauss=rintgauss/2.d0**(n/2)
- rintgauss=rintgauss*ddfact2(n-1)
- end
-
- double precision function rinteg(n,u)
- implicit double precision(a-h,o-z)
- include 'constants.include.F'
- ichange=1
- factor=1.d0
- if(u.lt.0.d0)then
- u=-u
- factor=(-1.d0)**(n+1)
- ichange=-1
- endif
- if(iand(n,1).eq.0)then
- rinteg=0.d0
- do l=0,n-2,2
- prod=b_coef(l,u)
- do k=l+2,n-2,2
- prod=prod*a_coef(k)
- enddo
- rinteg=rinteg+prod
- enddo
- prod=dsqrt(pi)/2.d0*erf0(u)
- do k=0,n-2,2
- prod=prod*a_coef(k)
- enddo
- rinteg=rinteg+prod
- endif
-
- if(iand(n,1).eq.1)then
- rinteg=0.d0
- do l=1,n-2,2
- prod=b_coef(l,u)
- do k=l+2,n-2,2
- prod=prod*a_coef(k)
- enddo
- rinteg=rinteg+prod
- enddo
- prod=0.5d0*(1.d0-dexp(-u**2))
- do k=1,n-2,2
- prod=prod*a_coef(k)
- enddo
- rinteg=rinteg+prod
- endif
-
- rinteg=rinteg*factor
-
- if(ichange.eq.-1)u=-u
-
- end
-
- double precision function erf0(x)
- implicit double precision (a-h,o-z)
- if(x.lt.0.d0)then
- erf0=-gammp(0.5d0,x**2)
- else
- erf0=gammp(0.5d0,x**2)
- endif
- end
-
-
- double precision function gammp(a,x)
- implicit double precision (a-h,o-z)
- if(x.lt.0..or.a.le.0.)stop 'error in gammp'
- if(x.lt.a+1.)then
- call gser(gammp,a,x,gln)
- else
- call gcf(gammcf,a,x,gln)
- gammp=1.-gammcf
- endif
- return
- end
-
-
- subroutine gser(gamser,a,x,gln)
- implicit double precision (a-h,o-z)
- parameter (itmax=100,eps=3.e-7)
- gln=gammln(a)
- if(x.le.0.)then
- if(x.lt.0.) stop 'error in gser'
- gamser=0.
- return
- endif
- ap=a
- sum=1./a
- del=sum
- do 11 n=1,itmax
- ap=ap+1.
- del=del*x/ap
- sum=sum+del
- if(abs(del).lt.abs(sum)*eps)go to 1
-11 continue
- stop 'a too large, itmax too small'
-1 gamser=sum*exp(-x+a*log(x)-gln)
- return
- end
-
- subroutine gcf(gammcf,a,x,gln)
- implicit double precision (a-h,o-z)
- parameter (itmax=100,eps=3.e-7)
- gln=gammln(a)
- gold=0.
- a0=1.
- a1=x
- b0=0.
- b1=1.
- fac=1.
- do 11 n=1,itmax
- an=float(n)
- ana=an-a
- a0=(a1+a0*ana)*fac
- b0=(b1+b0*ana)*fac
- anf=an*fac
- a1=x*a0+anf*a1
- b1=x*b0+anf*b1
- if(a1.ne.0.)then
- fac=1./a1
- g=b1*fac
- if(abs((g-gold)/g).lt.eps)go to 1
- gold=g
- endif
-11 continue
- stop 'a too large, itmax too small'
-1 gammcf=exp(-x+a*log(x)-gln)*g
- return
- end
-
- double precision function ddfact2(n)
- implicit double precision(a-h,o-z)
- if(iand(n,1).eq.0)stop 'error in ddfact2'
- ddfact2=1.d0
- do i=1,n,2
- ddfact2=ddfact2*dfloat(i)
- enddo
- end
-
- double precision function a_coef(n)
- implicit double precision(a-h,o-z)
- a_coef=dfloat(n+1)/2.d0
- end
-
- double precision function b_coef(n,u)
- implicit double precision(a-h,o-z)
- b_coef=-0.5d0*u**(n+1)*dexp(-u**2)
- end
-
- double precision function gammln(xx)
- implicit double precision (a-h,o-z)
- real*8 cof(6),stp,half,one,fpf,x,tmp,ser
- data cof,stp/76.18009173d0,-86.50532033d0,24.01409822d0,
- * -1.231739516d0,.120858003d-2,-.536382d-5,2.50662827465d0/
- data half,one,fpf/0.5d0,1.0d0,5.5d0/
- x=xx-one
- tmp=x+fpf
- tmp=(x+half)*log(tmp)-tmp
- ser=one
- do 11 j=1,6
- x=x+one
- ser=ser+cof(j)/x
-11 continue
- gammln=tmp+log(stp*ser)
- return
- end
diff --git a/src/utils/prim_in_r.irp.f b/src/utils/prim_in_r.irp.f
new file mode 100644
index 00000000..e0d124da
--- /dev/null
+++ b/src/utils/prim_in_r.irp.f
@@ -0,0 +1,42 @@
+double precision function primitive_value_explicit(power_prim,center_prim,alpha,r)
+ implicit none
+ BEGIN_DOC
+! Evaluates at "r" a primitive of type :
+! (x - center_prim(1))**power_prim(1) (y - center_prim(2))**power_prim(2) * (z - center_prim(3))**power_prim(3)
+!
+! exp(-alpha * [(x - center_prim(1))**2 + (y - center_prim(2))**2 + (z - center_prim(3))**2] )
+ END_DOC
+ integer, intent(in) :: power_prim(3)
+ double precision, intent(in) :: center_prim(3),alpha
+ double precision, intent(in) :: r(3)
+
+ double precision :: dx,dy,dz,r2
+ dx = (r(1) - center_prim(1))
+ dy = (r(2) - center_prim(2))
+ dz = (r(3) - center_prim(3))
+ r2 = dx*dx + dy*dy + dz*dz
+ dx = dx**power_prim(1)
+ dy = dy**power_prim(2)
+ dz = dz**power_prim(3)
+
+ primitive_value_explicit = dexp(-alpha*r2) * dx * dy * dz
+
+end
+
+double precision function give_pol_in_r(r,pol,center, alpha,iorder, max_dim)
+ implicit none
+ integer, intent(in) :: iorder(3), max_dim
+ double precision :: r(3), center(3), alpha,pol(0:max_dim,3)
+ integer :: i,m
+ double precision :: gauss(3), x
+ gauss = 0.d0
+
+ do m = 1, 3
+ x = r(m) - center(m)
+ do i = 0, iorder(m)
+ gauss(m) += pol(i,m) * dexp(-alpha *x*x ) * x**i
+ enddo
+ enddo
+ give_pol_in_r = gauss(1) * gauss(2) * gauss(3)
+
+end
diff --git a/src/utils/shank.irp.f b/src/utils/shank.irp.f
new file mode 100644
index 00000000..d459399f
--- /dev/null
+++ b/src/utils/shank.irp.f
@@ -0,0 +1,54 @@
+double precision function shank_general(array,n,nmax)
+ implicit none
+ integer, intent(in) :: n,nmax
+ double precision, intent(in) :: array(0:nmax) ! array of the partial sums
+ integer :: ntmp,i
+ double precision :: sum(0:nmax),shank1(0:nmax)
+ if(n.lt.3)then
+ print*,'You asked to Shank a sum but the order is smaller than 3 ...'
+ print*,'n = ',n
+ print*,'stopping ....'
+ stop
+ endif
+ ntmp = n
+ sum = array
+ i = 0
+ do while(ntmp.ge.2)
+ i += 1
+! print*,'i = ',i
+ call shank(sum,ntmp,nmax,shank1)
+ ntmp = ntmp - 2
+ sum = shank1
+ shank_general = shank1(ntmp)
+ enddo
+end
+
+
+subroutine shank(array,n,nmax,shank1)
+ implicit none
+ integer, intent(in) :: n,nmax
+ double precision, intent(in) :: array(0:nmax)
+ double precision, intent(out) :: shank1(0:nmax)
+ integer :: i,j
+ double precision :: shank_function
+ do i = 1, n-1
+ shank1(i-1) = shank_function(array,i,nmax)
+ enddo
+end
+
+double precision function shank_function(array,i,n)
+ implicit none
+ integer, intent(in) :: i,n
+ double precision, intent(in) :: array(0:n)
+ double precision :: b_n, b_n1
+ b_n = array(i) - array(i-1)
+ b_n1 = array(i+1) - array(i)
+ if(dabs(b_n1-b_n).lt.1.d-12)then
+ shank_function = array(i+1)
+ else
+ shank_function = array(i+1) - b_n1*b_n1/(b_n1-b_n)
+ endif
+
+end
+
+
diff --git a/src/utils_complex/NEED b/src/utils_complex/NEED
index 7b1c3363..49c1d899 100644
--- a/src/utils_complex/NEED
+++ b/src/utils_complex/NEED
@@ -1,3 +1,4 @@
ao_two_e_ints
ao_one_e_ints
mo_two_e_ints
+
diff --git a/src/utils_complex/create_ezfio_complex_3idx.py b/src/utils_complex/create_ezfio_complex_3idx.py
index 0360cfe8..afbe33e2 100755
--- a/src/utils_complex/create_ezfio_complex_3idx.py
+++ b/src/utils_complex/create_ezfio_complex_3idx.py
@@ -34,6 +34,8 @@ def convert_kpts(filename,qph5path):
# need to change if we want to truncate orbital space within pyscf
ezfio.set_ao_basis_ao_num(ao_num)
ezfio.set_mo_basis_mo_num(mo_num)
+ ezfio.set_ao_basis_ao_num_per_kpt(ao_num//kpt_num)
+ ezfio.set_mo_basis_mo_num_per_kpt(mo_num//kpt_num)
ezfio.electrons_elec_alpha_num = elec_alpha_num
ezfio.electrons_elec_beta_num = elec_beta_num
@@ -70,6 +72,8 @@ def convert_kpts(filename,qph5path):
ezfio.set_nuclei_nucl_charge(nucl_charge)
ezfio.set_nuclei_nucl_coord(nucl_coord)
+ if isinstance(nucl_label[0],bytes):
+ nucl_label = list(map(lambda x:x.decode(),nucl_label))
ezfio.set_nuclei_nucl_label(nucl_label)
ezfio.set_nuclei_io_nuclear_repulsion('Read')
@@ -145,12 +149,12 @@ def convert_kpts(filename,qph5path):
ezfio.set_mo_one_e_ints_mo_integrals_kinetic_kpts(kin_mo_reim)
ezfio.set_mo_one_e_ints_mo_integrals_overlap_kpts(ovlp_mo_reim)
#ezfio.set_mo_one_e_ints_mo_integrals_n_e_complex(ne_mo_reim)
- ezfio.set_mo_one_e_ints_mo_integrals_e_n_kpts(ne_mo_reim)
+ ezfio.set_mo_one_e_ints_mo_integrals_n_e_kpts(ne_mo_reim)
ezfio.set_mo_one_e_ints_io_mo_integrals_kinetic('Read')
ezfio.set_mo_one_e_ints_io_mo_integrals_overlap('Read')
#ezfio.set_mo_one_e_ints_io_mo_integrals_n_e('Read')
- ezfio.set_mo_one_e_ints_io_mo_integrals_e_n('Read')
+ ezfio.set_mo_one_e_ints_io_mo_integrals_n_e('Read')
##########################################
# #
@@ -258,6 +262,8 @@ def convert_cplx(filename,qph5path):
ezfio.set_nuclei_nucl_charge(nucl_charge)
ezfio.set_nuclei_nucl_coord(nucl_coord)
+ if isinstance(nucl_label[0],bytes):
+ nucl_label = list(map(lambda x:x.decode(),nucl_label))
ezfio.set_nuclei_nucl_label(nucl_label)
ezfio.set_nuclei_io_nuclear_repulsion('Read')
@@ -331,12 +337,12 @@ def convert_cplx(filename,qph5path):
ezfio.set_mo_one_e_ints_mo_integrals_kinetic_complex(kin_mo_reim)
#ezfio.set_mo_one_e_ints_mo_integrals_overlap_complex(ovlp_mo_reim)
#ezfio.set_mo_one_e_ints_mo_integrals_n_e_complex(ne_mo_reim)
- ezfio.set_mo_one_e_ints_mo_integrals_e_n_complex(ne_mo_reim)
+ ezfio.set_mo_one_e_ints_mo_integrals_n_e_complex(ne_mo_reim)
ezfio.set_mo_one_e_ints_io_mo_integrals_kinetic('Read')
#ezfio.set_mo_one_e_ints_io_mo_integrals_overlap('Read')
#ezfio.set_mo_one_e_ints_io_mo_integrals_n_e('Read')
- ezfio.set_mo_one_e_ints_io_mo_integrals_e_n('Read')
+ ezfio.set_mo_one_e_ints_io_mo_integrals_n_e('Read')
##########################################
# #
diff --git a/src/zmq/f77_zmq.h b/src/zmq/f77_zmq_free.h
similarity index 100%
rename from src/zmq/f77_zmq.h
rename to src/zmq/f77_zmq_free.h
diff --git a/src/zmq/f77_zmq_module.f90 b/src/zmq/f77_zmq_module.f90
index d0f551fa..1e4a5af3 100644
--- a/src/zmq/f77_zmq_module.f90
+++ b/src/zmq/f77_zmq_module.f90
@@ -1,4 +1,4 @@
module f77_zmq
- include 'f77_zmq.h'
+ include 'f77_zmq_free.h'
end module
diff --git a/src/zmq/utils.irp.f b/src/zmq/utils.irp.f
index fc6f2ba6..503dedd2 100644
--- a/src/zmq/utils.irp.f
+++ b/src/zmq/utils.irp.f
@@ -241,10 +241,10 @@ IRP_ENDIF
stop 'Unable to set ZMQ_LINGER on pull socket'
endif
- rc = f77_zmq_setsockopt(new_zmq_pull_socket,ZMQ_RCVHWM,10,4)
- if (rc /= 0) then
- stop 'Unable to set ZMQ_RCVHWM on pull socket'
- endif
+! rc = f77_zmq_setsockopt(new_zmq_pull_socket,ZMQ_RCVHWM,10,4)
+! if (rc /= 0) then
+! stop 'Unable to set ZMQ_RCVHWM on pull socket'
+! endif
integer :: icount
@@ -316,10 +316,10 @@ IRP_ENDIF
stop 'Unable to set ZMQ_LINGER on push socket'
endif
- rc = f77_zmq_setsockopt(new_zmq_push_socket,ZMQ_SNDHWM,1,4)
- if (rc /= 0) then
- stop 'Unable to set ZMQ_SNDHWM on push socket'
- endif
+! rc = f77_zmq_setsockopt(new_zmq_push_socket,ZMQ_SNDHWM,1,4)
+! if (rc /= 0) then
+! stop 'Unable to set ZMQ_SNDHWM on push socket'
+! endif
rc = f77_zmq_setsockopt(new_zmq_push_socket,ZMQ_IMMEDIATE,1,4)
if (rc /= 0) then
@@ -585,15 +585,15 @@ subroutine end_parallel_job(zmq_to_qp_run_socket,zmq_socket_pull,name_in)
stop 'Wrong end of job'
endif
- do i=3600,1,-1
+ do i=360,1,-1
rc = f77_zmq_send(zmq_to_qp_run_socket, 'end_job '//trim(zmq_state),8+len(trim(zmq_state)),0)
rc = f77_zmq_recv(zmq_to_qp_run_socket, message, 512, 0)
if (trim(message(1:13)) == 'error waiting') then
+ call sleep(1)
cycle
else if (message(1:2) == 'ok') then
exit
endif
- call sleep(1)
end do
if (i==0) then
print *, '.. Forcing kill ..'
diff --git a/tests/bats_to_sh.py b/tests/bats_to_sh.py
index 89bf1eb5..7194af77 100755
--- a/tests/bats_to_sh.py
+++ b/tests/bats_to_sh.py
@@ -1,11 +1,11 @@
-#!/usr/bin/env python2
+#!/usr/bin/env python3
import sys
with open(sys.argv[1],'r') as f:
raw_data = f.read()
-print "set -x"
+print("set -x")
output = []
inside = False
@@ -25,9 +25,9 @@ for i in raw_data:
level -= 1
output.append(new_i)
-print "".join(output).replace("@test ",
+print("".join(output).replace("@test ",
"""[[ -z $BATS_TEST_NUMBER ]] && BATS_TEST_NUMBER=0 || ((++BATS_TEST_NUMBER)) ;
-export BATS_TEST_DESCRIPTION=""").replace("skip","return")
+export BATS_TEST_DESCRIPTION=""").replace("skip","return"))
diff --git a/tests/input/be.xyz b/tests/input/be.xyz
new file mode 100644
index 00000000..17f22818
--- /dev/null
+++ b/tests/input/be.xyz
@@ -0,0 +1 @@
+Be
diff --git a/tests/input/f.xyz b/tests/input/f.xyz
new file mode 100644
index 00000000..cf84443e
--- /dev/null
+++ b/tests/input/f.xyz
@@ -0,0 +1 @@
+F
diff --git a/tests/input/lif.xyz b/tests/input/lif.xyz
new file mode 100644
index 00000000..5584fb30
--- /dev/null
+++ b/tests/input/lif.xyz
@@ -0,0 +1,4 @@
+2
+
+Li 0. 0. 1.56359565
+F 0. 0. 0.
diff --git a/tests/input/o2_cas.gms.out b/tests/input/o2_cas.gms.out
new file mode 100644
index 00000000..922e3392
--- /dev/null
+++ b/tests/input/o2_cas.gms.out
@@ -0,0 +1,2385 @@
+----- GAMESS execution script 'rungms' -----
+This job is running on host quad7
+under operating system Linux at Wed Nov 6 15:30:05 CET 2019
+Available scratch disk space (Kbyte units) at beginning of the job is
+Filesystem 1K-blocks Used Available Use% Mounted on
+/dev/sda1 1922860892 1818125764 7059404 100% /scr
+GAMESS temporary binary files will be written to /scr/giner
+GAMESS supplementary output files will be written to /scr/giner
+Copying input file 2.2816.CAS.inp to your run's scratch directory...
+
+ Distributed Data Interface kickoff program.
+ Initiating 1 compute processes on 1 nodes to run the following command:
+ /opt/gamess/gamess.00.x 2.2816.CAS
+
+ ******************************************************
+ * GAMESS VERSION = 5 DEC 2014 (R1) *
+ * FROM IOWA STATE UNIVERSITY *
+ * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, *
+ * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, *
+ * K.A.NGUYEN, S.J.SU, T.L.WINDUS, *
+ * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY *
+ * J.COMPUT.CHEM. 14, 1347-1363(1993) *
+ **************** 64 BIT LINUX VERSION ****************
+
+ SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY
+ AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT
+ CONTRIBUTIONS TO THE CODE:
+ IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA,
+ ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ,
+ BRETT BODE, KURT BRORSEN, CALEB CARLIN, GALINA CHABAN, WEI CHEN,
+ CHEOL HO CHOI, PAUL DAY, ALBERT DEFUSCO, NUWAN DESILVA, TIM DUDLEY,
+ DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN,
+ DAN KEMP, GRANT MERRILL, NORIYUKI MINEZAWA, JONATHAN MULLIN,
+ TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON,
+ MIKE PAK, SPENCER PRUITT, LUKE ROSKOP, JIM SHOEMAKER, LYUDMILA SLIPCHENKO,
+ TONY SMITH, SAROM SOK, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB,
+ PENG XU, SOOHAENG YOO, FEDERICO ZAHARIEV
+
+ ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS:
+ IOWA STATE UNIVERSITY:
+ JOE IVANIC, AARON WEST, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG
+ UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA,
+ TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA,
+ KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI
+ UNIVERSITY OF AARHUS: FRANK JENSEN
+ UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI
+ NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER
+ UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI
+ UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH
+ UNIVERSITY OF ALBERTA: TOBY ZENG, MARIUSZ KLOBUKOWSKI
+ UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN
+ MIE UNIVERSITY: HIROAKI UMEDA
+ NAT. INST. OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY: KAZUO KITAURA
+ MICHIGAN STATE UNIVERSITY:
+ KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ,
+ WEI LI, PIOTR PIECUCH
+ UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI
+ FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX:
+ OLIVIER QUINET, BENOIT CHAMPAGNE
+ UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN
+ INSTITUTE FOR MOLECULAR SCIENCE:
+ KAZUYA ISHIMURA, MICHIO KATOUDA, AND SHIGERU NAGASE
+ UNIVERSITY OF NOTRE DAME: ANNA POMOGAEVA, DAN CHIPMAN
+ KYUSHU UNIVERSITY:
+ HARUYUKI NAKANO,
+ FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI,
+ HIROTOSHI MORI AND EISAKU MIYOSHI
+ PENNSYLVANIA STATE UNIVERSITY:
+ TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE,
+ SHARON HAMMES-SCHIFFER
+ WASEDA UNIVERSITY:
+ MASATO KOBAYASHI, TOMOKO AKAMA, TSUGUKI TOUMA,
+ TAKESHI YOSHIKAWA, YASUHIRO IKABATA, HIROMI NAKAI
+ NANJING UNIVERSITY: SHUHUA LI
+ UNIVERSITY OF NEBRASKA:
+ PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI
+ UNIVERSITY OF ZURICH: ROBERTO PEVERATI, KIM BALDRIDGE
+ N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY:
+ MARIA BARYSZ
+ UNIVERSITY OF COPENHAGEN: CASPER STEINMANN
+ TOKYO INSTITUTE OF TECHNOLOGY: HIROYA NAKATA
+ NAGOYA UNIVERSITY: YOSHIO NISHIMOTO, STEPHAN IRLE
+
+ EXECUTION OF GAMESS BEGUN Wed Nov 6 15:30:05 2019
+
+ ECHO OF THE FIRST FEW INPUT CARDS -
+ INPUT CARD> $CONTRL
+ INPUT CARD> EXETYP= RUN
+ INPUT CARD> COORD= UNIQUE UNITS=BOHR
+ INPUT CARD> RUNTYP= ENERGY
+ INPUT CARD> SCFTYP=MCSCF
+ INPUT CARD> CITYP=NONE
+ INPUT CARD> MULT= 3
+ INPUT CARD> ICHARG= 0
+ INPUT CARD> MAXIT=100
+ INPUT CARD> ISPHER = 1
+ INPUT CARD> $END
+ INPUT CARD>
+ INPUT CARD> $SYSTEM MEMORY=2757400000
+ INPUT CARD> $END
+ INPUT CARD>
+ INPUT CARD> $GUESS
+ INPUT CARD> GUESS=MOREAD
+ INPUT CARD> NORB=10
+ INPUT CARD> PRTMO=.T.
+ INPUT CARD> $END
+ INPUT CARD> PURIFY=.TRUE.
+ INPUT CARD>
+ INPUT CARD> $SCF
+ INPUT CARD> DIRSCF=.T.
+ INPUT CARD> $END
+ INPUT CARD>
+ INPUT CARD> $TRANS DIRTRF=.TRUE. $END
+ INPUT CARD>
+ INPUT CARD> $MCSCF
+ INPUT CARD> FOCAS=.T. SOSCF=.F. FULLNR=.T.
+ INPUT CARD> FORS=.T.
+ INPUT CARD> CISTEP=GUGA EKT=.F. QUAD=.F. JACOBI=.f.
+ INPUT CARD> MAXIT=1000
+ INPUT CARD> $END
+ INPUT CARD>
+ INPUT CARD> $DRT
+ INPUT CARD> NMCC=2 NDOC=5 NALP=2 NVAL=1 NEXT=0 ISTSYM=2
+ INPUT CARD> FORS=.TRUE.
+ INPUT CARD> GROUP=D4H
+ INPUT CARD> MXNINT=600000
+ INPUT CARD> NPRT=2
+ INPUT CARD> $END
+ INPUT CARD>
+ INPUT CARD> $GUGDIA
+ INPUT CARD> PRTTOL=0.0001
+ INPUT CARD> NSTATE=1
+ INPUT CARD> ITERMX=500
+ INPUT CARD> NIMPRV=1
+ INPUT CARD> $END
+ INPUT CARD>
+ 2757400000 WORDS OF MEMORY AVAILABLE
+
+ BASIS OPTIONS
+ -------------
+ GBASIS=ACCD IGAUSS= 0 POLAR=NONE
+ NDFUNC= 0 NFFUNC= 0 DIFFSP= F
+ NPFUNC= 0 DIFFS= F BASNAM=
+
+
+ RUN TITLE
+ ---------
+ O_2 curve R=2.2816
+
+ THE POINT GROUP OF THE MOLECULE IS DNH
+ THE ORDER OF THE PRINCIPAL AXIS IS 4
+
+ ATOM ATOMIC COORDINATES (BOHR)
+ CHARGE X Y Z
+ O 8.0 0.0000000000 0.0000000000 -1.1408000000
+ O 8.0 0.0000000000 0.0000000000 1.1408000000
+
+ INTERNUCLEAR DISTANCES (ANGS.)
+ ------------------------------
+
+ 1 O 2 O
+
+ 1 O 0.0000000 1.2073708 *
+ 2 O 1.2073708 * 0.0000000
+
+ * ... LESS THAN 3.000
+
+
+ ATOMIC BASIS SET
+ ----------------
+ THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED
+ THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY
+
+ SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S)
+
+ O
+
+ 10 S 1 11720.0000000 0.000709645947
+ 10 S 2 1759.0000000 0.005467272292
+ 10 S 3 400.8000000 0.027823118610
+ 10 S 4 113.7000000 0.104747739711
+ 10 S 5 37.0300000 0.282920846357
+ 10 S 6 13.2700000 0.448495238698
+ 10 S 7 5.0250000 0.270816885213
+ 10 S 8 1.0130000 0.015450291607
+
+ 11 S 9 11720.0000000 -0.000314443412
+ 11 S 10 1759.0000000 -0.002482137681
+ 11 S 11 400.8000000 -0.012316355382
+ 11 S 12 113.7000000 -0.050538917344
+ 11 S 13 37.0300000 -0.139384903316
+ 11 S 14 13.2700000 -0.325077494818
+ 11 S 15 5.0250000 -0.229848307588
+ 11 S 16 1.0130000 1.095379346788
+
+ 12 S 17 0.3023000 1.000000000000
+
+ 13 P 18 17.7000000 0.062679166282
+ 13 P 19 3.8540000 0.333536565879
+ 13 P 20 1.0460000 0.741239641640
+
+ 14 P 21 0.2753000 1.000000000000
+
+ 15 D 22 1.1850000 1.000000000000
+
+ 16 S 23 0.0789600 1.000000000000
+
+ 17 P 24 0.0685600 1.000000000000
+
+ 18 D 25 0.3320000 1.000000000000
+
+ TOTAL NUMBER OF BASIS SET SHELLS = 18
+ NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 50
+ NOTE: THIS RUN WILL RESTRICT THE MO VARIATION SPACE TO SPHERICAL HARMONICS.
+ THE NUMBER OF ORBITALS KEPT IN THE VARIATIONAL SPACE WILL BE PRINTED LATER.
+ NUMBER OF ELECTRONS = 16
+ CHARGE OF MOLECULE = 0
+ SPIN MULTIPLICITY = 3
+ NUMBER OF OCCUPIED ORBITALS (ALPHA) = 9
+ NUMBER OF OCCUPIED ORBITALS (BETA ) = 7
+ TOTAL NUMBER OF ATOMS = 2
+ THE NUCLEAR REPULSION ENERGY IS 28.0504908836
+
+ THIS MOLECULE IS RECOGNIZED AS BEING LINEAR,
+ ORBITAL LZ DEGENERACY TOLERANCE ETOLLZ= 1.00E-06
+
+ $CONTRL OPTIONS
+ ---------------
+ SCFTYP=MCSCF RUNTYP=ENERGY EXETYP=RUN
+ MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE
+ DFTTYP=NONE TDDFT =NONE
+ MULT = 3 ICHARG= 0 NZVAR = 0 COORD =UNIQUE
+ PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F
+ ISPHER= 1 NOSYM = 0 MAXIT = 100 UNITS =BOHR
+ PLTORB= F MOLPLT= F AIMPAC= F FRIEND=
+ NPRINT= 7 IREST = 0 GEOM =INPUT
+ NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9
+ INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06
+
+ $SYSTEM OPTIONS
+ ---------------
+ REPLICATED MEMORY= 2757400000 WORDS (ON EVERY NODE).
+ DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE,
+ MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR.
+ TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 2757400000 WORDS.
+ TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS.
+ PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F
+ MXSEQ2= 300 MXSEQ3= 150 mem10= 0
+
+ ----------------
+ PROPERTIES INPUT
+ ----------------
+
+ MOMENTS FIELD POTENTIAL DENSITY
+ IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0
+ WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI
+ OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH
+ IEMINT= 0 IEFINT= 0 IEDINT= 0
+ MORB = 0
+
+ -------------------------------
+ INTEGRAL TRANSFORMATION OPTIONS
+ -------------------------------
+ NWORD = 0
+ CUTOFF = 1.0E-09 MPTRAN = 0
+ DIRTRF = T AOINTS =DUP
+
+ ----------------------
+ MCSCF INPUT PARAMETERS
+ ----------------------
+ CONVERGER SELECTION: FOCAS = F SOSCF = F FULLNR = T QUD = F JACOBI = F
+ SECULAR EQUATION METHOD CISTEP = GUGA
+ --- GENERAL INPUT OPTIONS:
+ MAXIT = 1000 MICIT = 1 ACURCY= 1.000E-05
+ DAMP = 0.000 CANONC= T ENGTOL= 1.000E-10
+ EKT = F NPUNCH= 2 NWORD = 0
+ REGENERATE CI AFTER CONVERGENCE = NONE
+ DIABATIZATION AFTER CONVERGENCE = F
+ --- INPUT FOR FULLNR CONVERGER:
+ METHOD=DM2 FORS = T DROPC = T
+ LINSER= F FCORE = F NORB = 50
+
+ ----------------------
+ INTEGRAL INPUT OPTIONS
+ ----------------------
+ NOPK = 1 NORDER= 0 SCHWRZ= T
+
+ ------------------------------------------
+ THE POINT GROUP IS DNH, NAXIS= 4, ORDER=16
+ ------------------------------------------
+
+ -- VARIATIONAL SPACE WILL BE RESTRICTED TO PURE SPHERICAL HARMONICS ONLY --
+ AFTER EXCLUDING CONTAMINANT COMBINATIONS FROM THE CARTESIAN GAUSSIAN BASIS
+ SET, THE NUMBER OF SPHERICAL HARMONICS KEPT IN THE VARIATION SPACE IS 46
+
+ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
+ A1G = 9 A1U = 0 B1G = 2 B1U = 2 A2G = 0
+ A2U = 9 B2G = 2 B2U = 2 EG = 5 EU = 5
+
+ ..... DONE SETTING UP THE RUN .....
+ STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
+ TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 66.67%
+
+ ********************
+ 1 ELECTRON INTEGRALS
+ ********************
+ TIME TO DO DIPOLE INTEGRALS= 0.00
+ ...... END OF ONE-ELECTRON INTEGRALS ......
+ STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
+ TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 66.67%
+
+ -------------
+ GUESS OPTIONS
+ -------------
+ GUESS =MOREAD NORB = 10 NORDER= 0
+ MIX = F PRTMO = T PUNMO = F
+ TOLZ = 1.0E-08 TOLE = 1.0E-05
+ SYMDEN= F PURIFY= F
+
+ INITIAL GUESS ORBITALS GENERATED BY MOREAD ROUTINE.
+
+ STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX
+ NUMBER OF CARTESIAN ATOMIC ORBITALS= 50
+ NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 4
+ NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0
+ TOTAL NUMBER OF MOS IN VARIATION SPACE= 46
+ EIGENVALUES ARE DIAGONAL OF 1E- H IN MO BASIS
+
+ SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S).
+ 10 ORBITALS ARE OCCUPIED ( 2 CORE ORBITALS).
+ 1=A2U 2=A1G 3=A1G 4=A2U 5=EU 6=EU 7=A1G
+ 8=EG 9=EG 10=A2U 11=A1G 12=A1G 13=A1G 14=A1G
+ 15=A1G 16=A1G 17=B1G 18=B1G 19=B1U 20=B1U 21=A2U
+ 22=A2U 23=A2U 24=A2U 25=A2U 26=A2U 27=B2G 28=B2G
+ 29=B2U 30=B2U 31=EG 32=EG 33=EG 34=EG 35=EG
+ 36=EG 37=EG 38=EG 39=EU 40=EU 41=EU 42=EU
+ 43=EU 44=EU 45=EU 46=EU
+
+ ----------------------
+ INITIAL GUESS ORBITALS
+ ----------------------
+
+ 1 2 3 4 5
+ -35.4451 -35.4293 -10.4508 -9.8215 -9.6626
+ A2U A1G A1G A2U EU
+ 1 O 1 S 0.708324 0.707265 0.032601 -0.019302 0.000000
+ 2 O 1 S -0.007561 -0.016087 0.346026 -0.354559 0.000000
+ 3 O 1 S -0.029276 -0.019525 0.339756 -0.539802 0.000000
+ 4 O 1 X 0.000000 0.000000 0.000000 -0.000000 0.450278
+ 5 O 1 Y 0.000000 0.000000 0.000000 -0.000000 0.000000
+ 6 O 1 Z 0.004673 0.004839 -0.045787 0.134452 0.000000
+ 7 O 1 X 0.000000 0.000000 0.000000 -0.000000 0.267105
+ 8 O 1 Y 0.000000 0.000000 0.000000 -0.000000 0.000000
+ 9 O 1 Z -0.009591 0.002300 -0.054573 -0.025908 0.000000
+ 10 O 1 XX -0.000357 0.000239 -0.005190 -0.004822 0.000000
+ 11 O 1 YY -0.000357 0.000239 -0.005190 -0.004822 0.000000
+ 12 O 1 ZZ 0.000714 -0.000477 0.010380 0.009644 0.000000
+ 13 O 1 XY 0.000000 0.000000 0.000000 -0.000000 0.000000
+ 14 O 1 XZ 0.000000 0.000000 0.000000 -0.000000 0.026719
+ 15 O 1 YZ 0.000000 0.000000 0.000000 -0.000000 0.000000
+ 16 O 1 S -0.008434 -0.000571 0.016470 -0.118896 0.000000
+ 17 O 1 X 0.000000 0.000000 0.000000 -0.000000 0.012215
+ 18 O 1 Y 0.000000 0.000000 0.000000 -0.000000 0.000000
+ 19 O 1 Z -0.001643 0.000456 -0.006533 -0.019870 0.000000
+ 20 O 1 XX 0.001571 0.000498 -0.001158 0.010408 0.000000
+ 21 O 1 YY 0.001571 0.000498 -0.001158 0.010408 0.000000
+ 22 O 1 ZZ -0.003141 -0.000995 0.002316 -0.020816 0.000000
+ 23 O 1 XY 0.000000 0.000000 0.000000 -0.000000 0.000000
+ 24 O 1 XZ 0.000000 0.000000 0.000000 -0.000000 0.015154
+ 25 O 1 YZ 0.000000 0.000000 0.000000 -0.000000 0.000000
+ 26 O 2 S -0.708324 0.707265 0.032601 0.019302 0.000000
+ 27 O 2 S 0.007561 -0.016087 0.346026 0.354559 0.000000
+ 28 O 2 S 0.029276 -0.019525 0.339756 0.539802 0.000000
+ 29 O 2 X 0.000000 0.000000 0.000000 -0.000000 0.450278
+ 30 O 2 Y 0.000000 0.000000 0.000000 -0.000000 0.000000
+ 31 O 2 Z 0.004673 -0.004839 0.045787 0.134452 0.000000
+ 32 O 2 X 0.000000 0.000000 0.000000 -0.000000 0.267105
+ 33 O 2 Y 0.000000 0.000000 0.000000 -0.000000 0.000000
+ 34 O 2 Z -0.009591 -0.002300 0.054573 -0.025908 0.000000
+ 35 O 2 XX 0.000357 0.000239 -0.005190 0.004822 0.000000
+ 36 O 2 YY 0.000357 0.000239 -0.005190 0.004822 0.000000
+ 37 O 2 ZZ -0.000714 -0.000477 0.010380 -0.009644 0.000000
+ 38 O 2 XY 0.000000 0.000000 0.000000 -0.000000 0.000000
+ 39 O 2 XZ 0.000000 0.000000 0.000000 -0.000000 -0.026719
+ 40 O 2 YZ 0.000000 0.000000 0.000000 -0.000000 0.000000
+ 41 O 2 S 0.008434 -0.000571 0.016470 0.118896 0.000000
+ 42 O 2 X 0.000000 0.000000 0.000000 -0.000000 0.012215
+ 43 O 2 Y 0.000000 0.000000 0.000000 -0.000000 0.000000
+ 44 O 2 Z -0.001643 -0.000456 0.006533 -0.019870 0.000000
+ 45 O 2 XX -0.001571 0.000498 -0.001158 -0.010408 0.000000
+ 46 O 2 YY -0.001571 0.000498 -0.001158 -0.010408 0.000000
+ 47 O 2 ZZ 0.003141 -0.000995 0.002316 0.020816 0.000000
+ 48 O 2 XY 0.000000 0.000000 0.000000 -0.000000 0.000000
+ 49 O 2 XZ 0.000000 0.000000 0.000000 -0.000000 -0.015154
+ 50 O 2 YZ 0.000000 0.000000 0.000000 -0.000000 0.000000
+
+ 6 7 8 9 10
+ -9.6626 -10.7403 -9.6208 -9.6208 -10.8558
+ EU A1G EG EG A2U
+ 1 O 1 S 0.000000 0.000977 0.000000 0.000000 0.036758
+ 2 O 1 S 0.000000 -0.036274 0.000000 0.000000 0.247488
+ 3 O 1 S 0.000000 0.103046 0.000000 0.000000 0.378732
+ 4 O 1 X 0.000000 -0.000000 0.000000 0.537801 0.000000
+ 5 O 1 Y 0.450278 -0.000000 0.537801 0.000000 0.000000
+ 6 O 1 Z 0.000000 -0.487804 0.000000 0.000000 0.721421
+ 7 O 1 X 0.000000 -0.000000 0.000000 0.391495 0.000000
+ 8 O 1 Y 0.267105 -0.000000 0.391495 0.000000 0.000000
+ 9 O 1 Z 0.000000 -0.236119 0.000000 0.000000 0.319259
+ 10 O 1 XX 0.000000 0.015775 0.000000 0.000000 0.005605
+ 11 O 1 YY 0.000000 0.015775 0.000000 0.000000 0.005605
+ 12 O 1 ZZ 0.000000 -0.031551 0.000000 0.000000 -0.011210
+ 13 O 1 XY 0.000000 -0.000000 0.000000 0.000000 0.000000
+ 14 O 1 XZ 0.000000 -0.000000 0.000000 -0.005587 0.000000
+ 15 O 1 YZ 0.026719 -0.000000 -0.005587 0.000000 0.000000
+ 16 O 1 S 0.000000 0.033621 0.000000 0.000000 0.174666
+ 17 O 1 X 0.000000 -0.000000 0.000000 0.045273 0.000000
+ 18 O 1 Y 0.012215 -0.000000 0.045273 0.000000 0.000000
+ 19 O 1 Z 0.000000 0.001872 0.000000 0.000000 0.035620
+ 20 O 1 XX 0.000000 0.012476 0.000000 0.000000 -0.001038
+ 21 O 1 YY 0.000000 0.012476 0.000000 0.000000 -0.001038
+ 22 O 1 ZZ 0.000000 -0.024952 0.000000 0.000000 0.002077
+ 23 O 1 XY 0.000000 -0.000000 0.000000 0.000000 0.000000
+ 24 O 1 XZ 0.000000 -0.000000 0.000000 0.012132 0.000000
+ 25 O 1 YZ 0.015154 -0.000000 0.012132 0.000000 0.000000
+ 26 O 2 S 0.000000 0.000977 0.000000 0.000000 -0.036758
+ 27 O 2 S 0.000000 -0.036274 0.000000 0.000000 -0.247488
+ 28 O 2 S 0.000000 0.103046 0.000000 0.000000 -0.378732
+ 29 O 2 X 0.000000 -0.000000 0.000000 -0.537801 0.000000
+ 30 O 2 Y 0.450278 -0.000000 -0.537801 0.000000 0.000000
+ 31 O 2 Z 0.000000 0.487804 0.000000 0.000000 0.721421
+ 32 O 2 X 0.000000 -0.000000 0.000000 -0.391495 0.000000
+ 33 O 2 Y 0.267105 -0.000000 -0.391495 0.000000 0.000000
+ 34 O 2 Z 0.000000 0.236119 0.000000 0.000000 0.319259
+ 35 O 2 XX 0.000000 0.015775 0.000000 0.000000 -0.005605
+ 36 O 2 YY 0.000000 0.015775 0.000000 0.000000 -0.005605
+ 37 O 2 ZZ 0.000000 -0.031551 0.000000 0.000000 0.011210
+ 38 O 2 XY 0.000000 -0.000000 0.000000 0.000000 0.000000
+ 39 O 2 XZ 0.000000 -0.000000 0.000000 -0.005587 0.000000
+ 40 O 2 YZ -0.026719 -0.000000 -0.005587 0.000000 0.000000
+ 41 O 2 S 0.000000 0.033621 0.000000 0.000000 -0.174666
+ 42 O 2 X 0.000000 -0.000000 0.000000 -0.045273 0.000000
+ 43 O 2 Y 0.012215 -0.000000 -0.045273 0.000000 0.000000
+ 44 O 2 Z 0.000000 -0.001872 0.000000 0.000000 0.035620
+ 45 O 2 XX 0.000000 0.012476 0.000000 0.000000 0.001038
+ 46 O 2 YY 0.000000 0.012476 0.000000 0.000000 0.001038
+ 47 O 2 ZZ 0.000000 -0.024952 0.000000 0.000000 -0.002077
+ 48 O 2 XY 0.000000 -0.000000 0.000000 0.000000 0.000000
+ 49 O 2 XZ 0.000000 -0.000000 0.000000 0.012132 0.000000
+ 50 O 2 YZ -0.015154 -0.000000 0.012132 0.000000 0.000000
+
+ 11 12 13 14 15
+ -4.2765 -6.0557 -3.5045 -5.4231 -5.6474
+ A1G A1G A1G A1G A1G
+ 1 O 1 S -0.228072 0.594168 -0.017520 -0.040828 -0.077507
+ 2 O 1 S -0.564901 1.267086 -0.026319 -0.107816 -0.311021
+ 3 O 1 S 1.812663 -0.464594 -0.127201 -0.005296 -0.075737
+ 4 O 1 X -0.000000 0.000000 0.000000 -0.000000 0.000000
+ 5 O 1 Y -0.000000 0.000000 0.000000 -0.000000 0.000000
+ 6 O 1 Z 0.288920 0.431784 -0.381844 0.465878 0.091100
+ 7 O 1 X -0.000000 0.000000 0.000000 -0.000000 0.000000
+ 8 O 1 Y -0.000000 0.000000 0.000000 -0.000000 0.000000
+ 9 O 1 Z -0.560721 -0.645529 0.739702 -0.414621 -0.122992
+ 10 O 1 XX -0.117736 -0.099601 -0.043224 0.203583 -0.207937
+ 11 O 1 YY -0.117736 -0.099601 -0.043224 0.203583 -0.207937
+ 12 O 1 ZZ 0.235472 0.199203 0.086448 -0.407166 0.415873
+ 13 O 1 XY -0.000000 0.000000 0.000000 -0.000000 0.000000
+ 14 O 1 XZ -0.000000 0.000000 0.000000 -0.000000 0.000000
+ 15 O 1 YZ -0.000000 0.000000 0.000000 -0.000000 0.000000
+ 16 O 1 S -0.791708 0.067986 0.459263 0.284255 0.457270
+ 17 O 1 X -0.000000 0.000000 0.000000 -0.000000 0.000000
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+ 6 O 1 Z -0.000000 0.000000 -0.000000 -0.000000 -0.000000
+ 7 O 1 X -0.012133 -0.074094 -0.000000 -0.000000 -0.000000
+ 8 O 1 Y -0.000000 0.000000 0.845739 0.269329 -0.012133
+ 9 O 1 Z -0.000000 0.000000 -0.000000 -0.000000 -0.000000
+ 10 O 1 XX -0.000000 0.000000 -0.000000 -0.000000 -0.000000
+ 11 O 1 YY -0.000000 0.000000 -0.000000 -0.000000 -0.000000
+ 12 O 1 ZZ -0.000000 0.000000 -0.000000 -0.000000 -0.000000
+ 13 O 1 XY -0.000000 0.000000 -0.000000 -0.000000 -0.000000
+ 14 O 1 XZ 0.257397 0.325326 -0.000000 -0.000000 -0.000000
+ 15 O 1 YZ -0.000000 0.000000 0.318169 -0.593758 0.257397
+ 16 O 1 S -0.000000 0.000000 -0.000000 -0.000000 -0.000000
+ 17 O 1 X 0.421986 -0.258584 -0.000000 -0.000000 -0.000000
+ 18 O 1 Y -0.000000 0.000000 -0.443764 -0.157442 0.421986
+ 19 O 1 Z -0.000000 0.000000 -0.000000 -0.000000 -0.000000
+ 20 O 1 XX -0.000000 0.000000 -0.000000 -0.000000 -0.000000
+ 21 O 1 YY -0.000000 0.000000 -0.000000 -0.000000 -0.000000
+ 22 O 1 ZZ -0.000000 0.000000 -0.000000 -0.000000 -0.000000
+ 23 O 1 XY -0.000000 0.000000 -0.000000 -0.000000 -0.000000
+ 24 O 1 XZ 0.111296 0.298104 -0.000000 -0.000000 -0.000000
+ 25 O 1 YZ -0.000000 0.000000 -0.483619 0.608685 0.111296
+ 26 O 2 S -0.000000 0.000000 -0.000000 -0.000000 -0.000000
+ 27 O 2 S -0.000000 0.000000 -0.000000 -0.000000 -0.000000
+ 28 O 2 S -0.000000 0.000000 -0.000000 -0.000000 -0.000000
+ 29 O 2 X -0.347779 0.023421 -0.000000 -0.000000 -0.000000
+ 30 O 2 Y -0.000000 0.000000 -0.487921 -0.380824 -0.347779
+ 31 O 2 Z -0.000000 0.000000 -0.000000 -0.000000 -0.000000
+ 32 O 2 X -0.012133 -0.074094 -0.000000 -0.000000 -0.000000
+ 33 O 2 Y -0.000000 0.000000 0.845739 0.269329 -0.012133
+ 34 O 2 Z -0.000000 0.000000 -0.000000 -0.000000 -0.000000
+ 35 O 2 XX -0.000000 0.000000 -0.000000 -0.000000 -0.000000
+ 36 O 2 YY -0.000000 0.000000 -0.000000 -0.000000 -0.000000
+ 37 O 2 ZZ -0.000000 0.000000 -0.000000 -0.000000 -0.000000
+ 38 O 2 XY -0.000000 0.000000 -0.000000 -0.000000 -0.000000
+ 39 O 2 XZ -0.257397 -0.325326 -0.000000 -0.000000 -0.000000
+ 40 O 2 YZ -0.000000 0.000000 -0.318169 0.593758 -0.257397
+ 41 O 2 S -0.000000 0.000000 -0.000000 -0.000000 -0.000000
+ 42 O 2 X 0.421986 -0.258584 -0.000000 -0.000000 -0.000000
+ 43 O 2 Y -0.000000 0.000000 -0.443764 -0.157442 0.421986
+ 44 O 2 Z -0.000000 0.000000 -0.000000 -0.000000 -0.000000
+ 45 O 2 XX -0.000000 0.000000 -0.000000 -0.000000 -0.000000
+ 46 O 2 YY -0.000000 0.000000 -0.000000 -0.000000 -0.000000
+ 47 O 2 ZZ -0.000000 0.000000 -0.000000 -0.000000 -0.000000
+ 48 O 2 XY -0.000000 0.000000 -0.000000 -0.000000 -0.000000
+ 49 O 2 XZ -0.111296 -0.298104 -0.000000 -0.000000 -0.000000
+ 50 O 2 YZ -0.000000 0.000000 0.483619 -0.608685 -0.111296
+
+ 46
+ -6.0614
+ EU
+ 1 O 1 S 0.000000
+ 2 O 1 S 0.000000
+ 3 O 1 S 0.000000
+ 4 O 1 X 0.000000
+ 5 O 1 Y 0.023421
+ 6 O 1 Z 0.000000
+ 7 O 1 X 0.000000
+ 8 O 1 Y -0.074094
+ 9 O 1 Z 0.000000
+ 10 O 1 XX 0.000000
+ 11 O 1 YY 0.000000
+ 12 O 1 ZZ 0.000000
+ 13 O 1 XY 0.000000
+ 14 O 1 XZ 0.000000
+ 15 O 1 YZ 0.325326
+ 16 O 1 S 0.000000
+ 17 O 1 X 0.000000
+ 18 O 1 Y -0.258584
+ 19 O 1 Z 0.000000
+ 20 O 1 XX 0.000000
+ 21 O 1 YY 0.000000
+ 22 O 1 ZZ 0.000000
+ 23 O 1 XY 0.000000
+ 24 O 1 XZ 0.000000
+ 25 O 1 YZ 0.298104
+ 26 O 2 S 0.000000
+ 27 O 2 S 0.000000
+ 28 O 2 S 0.000000
+ 29 O 2 X 0.000000
+ 30 O 2 Y 0.023421
+ 31 O 2 Z 0.000000
+ 32 O 2 X 0.000000
+ 33 O 2 Y -0.074094
+ 34 O 2 Z 0.000000
+ 35 O 2 XX 0.000000
+ 36 O 2 YY 0.000000
+ 37 O 2 ZZ 0.000000
+ 38 O 2 XY 0.000000
+ 39 O 2 XZ 0.000000
+ 40 O 2 YZ -0.325326
+ 41 O 2 S 0.000000
+ 42 O 2 X 0.000000
+ 43 O 2 Y -0.258584
+ 44 O 2 Z 0.000000
+ 45 O 2 XX 0.000000
+ 46 O 2 YY 0.000000
+ 47 O 2 ZZ 0.000000
+ 48 O 2 XY 0.000000
+ 49 O 2 XZ 0.000000
+ 50 O 2 YZ -0.298104
+ ...... END OF INITIAL ORBITAL SELECTION ......
+ STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
+ TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00%
+
+ ----------------------
+ AO INTEGRAL TECHNOLOGY
+ ----------------------
+ S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY
+ KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR).
+ S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY
+ KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE).
+ S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5,
+ ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED
+ SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER).
+ S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY
+ MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY).
+
+ --------------------
+ 2 ELECTRON INTEGRALS
+ --------------------
+
+ DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK.
+ DIRECT TRANSFORMATION SKIPS AO INTEGRAL STORAGE ON DISK.
+ ...... END OF TWO-ELECTRON INTEGRALS .....
+ STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
+ TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 80.00%
+
+ -----------------
+ MCSCF CALCULATION
+ -----------------
+
+ ----- NUCLEAR ENERGY ----- = 28.0504908836
+
+ ----------------------- ----------------------------
+ GUGA DISTINCT ROW TABLE WRITTEN BY B.R.BROOKS,P.SAXE
+ ----------------------- ----------------------------
+
+ GROUP=D4H NPRT= 2
+ FORS= T INTACT= F
+ FOCI= F MXNINT= 600000
+ SOCI= F MXNEME= 10000
+ IEXCIT= 0
+
+ -CORE- -INTERNAL- -EXTERNAL-
+ NFZC= 0 NDOC= 5 NEXT= 0
+ NMCC= 2 NAOS= 0 NFZV= 0
+ NBOS= 0
+ NALP= 2
+ NVAL= 1
+
+ THE MAXIMUM ELECTRON EXCITATION WILL BE 4
+
+ SYMMETRIES FOR THE 2 CORE, 8 ACTIVE, 0 EXTERNAL MO-S ARE
+ CORE= A2U A1G
+ ACTIVE= A1G A2U EU EU A1G EG EG A2U
+ DOC DOC DOC DOC DOC ALP ALP VAL
+
+ MOLECULAR CHARGE = 0
+ NUMBER OF ALPHA ELECTRONS = 9
+ NUMBER OF BETA ELECTRONS = 7
+
+ THE ELECTRONIC STATE IS 3-A2G
+ THE ELECTRONIC STATE IS 3-B2G
+
+ UNABLE TO MAKE AN UNAMBIGUOUS DETERMINATION OF THE
+ SPATIAL SYMMETRY IN THIS NONABELIAN GROUP.
+
+ THE DISTINCT ROW TABLE HAS 64 ROWS.
+ THE WAVEFUNCTION CONTAINS 48 WALKS (CSF-S).
+
+
+ DETERMINANT CONTRIBUTION TO CSF'S (BETA IS MINUS)
+ -------------------------------------------------
+ CASE VECTOR = 1
+ 12244444
+
+ FOR MS=S-0
+ CSF 1: C( 1)= 1.000000 : 5 6 4 -4 7 -7 3 -3 9 -9 8 -8
+ CASE VECTOR = 2
+ 14444422
+
+ FOR MS=S-0
+ CSF 2: C( 1)= 1.000000 : 5 -5 6 -6 4 -4 7 -7 3 -3 9 8
+ CASE VECTOR = 3
+ 22234444
+
+ FOR MS=S-0
+ CSF 3: C( 1)=-0.288675 : -10 5 6 4 7 -7 3 -3 9 -9 8 -8
+ C( 2)=-0.288675 : 10 -5 6 4 7 -7 3 -3 9 -9 8 -8
+ C( 3)=-0.288675 : 10 5 -6 4 7 -7 3 -3 9 -9 8 -8
+ C( 4)= 0.866025 : 10 5 6 -4 7 -7 3 -3 9 -9 8 -8
+ CASE VECTOR = 4
+ 22324444
+
+ FOR MS=S-0
+ CSF 4: C( 1)= 0.408248 : -10 5 6 4 7 -7 3 -3 9 -9 8 -8
+ C( 2)= 0.408248 : 10 -5 6 4 7 -7 3 -3 9 -9 8 -8
+ C( 3)=-0.816497 : 10 5 -6 4 7 -7 3 -3 9 -9 8 -8
+ CASE VECTOR = 5
+ 22442443
+
+ FOR MS=S-0
+ CSF 5: C( 1)=-0.288675 : -10 5 6 -6 4 -4 7 3 -3 9 -9 8
+ C( 2)=-0.288675 : 10 -5 6 -6 4 -4 7 3 -3 9 -9 8
+ C( 3)=-0.288675 : 10 5 6 -6 4 -4 -7 3 -3 9 -9 8
+ C( 4)= 0.866025 : 10 5 6 -6 4 -4 7 3 -3 9 -9 -8
+ CASE VECTOR = 6
+ 22443442
+
+ FOR MS=S-0
+ CSF 6: C( 1)= 0.408248 : -10 5 6 -6 4 -4 7 3 -3 9 -9 8
+ C( 2)= 0.408248 : 10 -5 6 -6 4 -4 7 3 -3 9 -9 8
+ C( 3)=-0.816497 : 10 5 6 -6 4 -4 -7 3 -3 9 -9 8
+ CASE VECTOR = 7
+ 22444243
+
+ FOR MS=S-0
+ CSF 7: C( 1)= 0.288675 : -10 5 6 -6 4 -4 7 -7 3 9 -9 8
+ C( 2)= 0.288675 : 10 -5 6 -6 4 -4 7 -7 3 9 -9 8
+ C( 3)= 0.288675 : 10 5 6 -6 4 -4 7 -7 -3 9 -9 8
+ C( 4)=-0.866025 : 10 5 6 -6 4 -4 7 -7 3 9 -9 -8
+ CASE VECTOR = 8
+ 22444342
+
+ FOR MS=S-0
+ CSF 8: C( 1)=-0.408248 : -10 5 6 -6 4 -4 7 -7 3 9 -9 8
+ C( 2)=-0.408248 : 10 -5 6 -6 4 -4 7 -7 3 9 -9 8
+ C( 3)= 0.816497 : 10 5 6 -6 4 -4 7 -7 -3 9 -9 8
+ CASE VECTOR = 9
+ 23224444
+
+ FOR MS=S-0
+ CSF 9: C( 1)=-0.707107 : -10 5 6 4 7 -7 3 -3 9 -9 8 -8
+ C( 2)= 0.707107 : 10 -5 6 4 7 -7 3 -3 9 -9 8 -8
+ CASE VECTOR = 10
+ 23442442
+
+ FOR MS=S-0
+ CSF 10: C( 1)=-0.707107 : -10 5 6 -6 4 -4 7 3 -3 9 -9 8
+ C( 2)= 0.707107 : 10 -5 6 -6 4 -4 7 3 -3 9 -9 8
+ CASE VECTOR = 11
+ 23444242
+
+ FOR MS=S-0
+ CSF 11: C( 1)= 0.707107 : -10 5 6 -6 4 -4 7 -7 3 9 -9 8
+ C( 2)=-0.707107 : 10 -5 6 -6 4 -4 7 -7 3 9 -9 8
+ CASE VECTOR = 12
+ 24242434
+
+ FOR MS=S-0
+ CSF 12: C( 1)=-0.288675 : -10 5 -5 6 4 -4 7 3 -3 9 8 -8
+ C( 2)=-0.288675 : 10 5 -5 -6 4 -4 7 3 -3 9 8 -8
+ C( 3)=-0.288675 : 10 5 -5 6 4 -4 -7 3 -3 9 8 -8
+ C( 4)= 0.866025 : 10 5 -5 6 4 -4 7 3 -3 -9 8 -8
+ CASE VECTOR = 13
+ 24243424
+
+ FOR MS=S-0
+ CSF 13: C( 1)= 0.408248 : -10 5 -5 6 4 -4 7 3 -3 9 8 -8
+ C( 2)= 0.408248 : 10 5 -5 -6 4 -4 7 3 -3 9 8 -8
+ C( 3)=-0.816497 : 10 5 -5 6 4 -4 -7 3 -3 9 8 -8
+ CASE VECTOR = 14
+ 24244234
+
+ FOR MS=S-0
+ CSF 14: C( 1)= 0.288675 : -10 5 -5 6 4 -4 7 -7 3 9 8 -8
+ C( 2)= 0.288675 : 10 5 -5 -6 4 -4 7 -7 3 9 8 -8
+ C( 3)= 0.288675 : 10 5 -5 6 4 -4 7 -7 -3 9 8 -8
+ C( 4)=-0.866025 : 10 5 -5 6 4 -4 7 -7 3 -9 8 -8
+ CASE VECTOR = 15
+ 24244324
+
+ FOR MS=S-0
+ CSF 15: C( 1)=-0.408248 : -10 5 -5 6 4 -4 7 -7 3 9 8 -8
+ C( 2)=-0.408248 : 10 5 -5 -6 4 -4 7 -7 3 9 8 -8
+ C( 3)= 0.816497 : 10 5 -5 6 4 -4 7 -7 -3 9 8 -8
+ CASE VECTOR = 16
+ 24342424
+
+ FOR MS=S-0
+ CSF 16: C( 1)=-0.707107 : -10 5 -5 6 4 -4 7 3 -3 9 8 -8
+ C( 2)= 0.707107 : 10 5 -5 -6 4 -4 7 3 -3 9 8 -8
+ CASE VECTOR = 17
+ 24344224
+
+ FOR MS=S-0
+ CSF 17: C( 1)= 0.707107 : -10 5 -5 6 4 -4 7 -7 3 9 8 -8
+ C( 2)=-0.707107 : 10 5 -5 -6 4 -4 7 -7 3 9 8 -8
+ CASE VECTOR = 18
+ 24424423
+
+ FOR MS=S-0
+ CSF 18: C( 1)=-0.288675 : -10 5 -5 6 -6 4 7 -7 3 -3 9 8
+ C( 2)=-0.288675 : 10 5 -5 6 -6 -4 7 -7 3 -3 9 8
+ C( 3)=-0.288675 : 10 5 -5 6 -6 4 7 -7 3 -3 -9 8
+ C( 4)= 0.866025 : 10 5 -5 6 -6 4 7 -7 3 -3 9 -8
+ CASE VECTOR = 19
+ 24424432
+
+ FOR MS=S-0
+ CSF 19: C( 1)= 0.408248 : -10 5 -5 6 -6 4 7 -7 3 -3 9 8
+ C( 2)= 0.408248 : 10 5 -5 6 -6 -4 7 -7 3 -3 9 8
+ C( 3)=-0.816497 : 10 5 -5 6 -6 4 7 -7 3 -3 -9 8
+ CASE VECTOR = 20
+ 24434422
+
+ FOR MS=S-0
+ CSF 20: C( 1)=-0.707107 : -10 5 -5 6 -6 4 7 -7 3 -3 9 8
+ C( 2)= 0.707107 : 10 5 -5 6 -6 -4 7 -7 3 -3 9 8
+ CASE VECTOR = 21
+ 41444422
+
+ FOR MS=S-0
+ CSF 21: C( 1)= 1.000000 : 10-10 6 -6 4 -4 7 -7 3 -3 9 8
+ CASE VECTOR = 22
+ 42214444
+
+ FOR MS=S-0
+ CSF 22: C( 1)= 1.000000 : 10-10 5 6 7 -7 3 -3 9 -9 8 -8
+ CASE VECTOR = 23
+ 42241444
+
+ FOR MS=S-0
+ CSF 23: C( 1)= 1.000000 : 10-10 5 6 4 -4 3 -3 9 -9 8 -8
+ CASE VECTOR = 24
+ 42242344
+
+ FOR MS=S-0
+ CSF 24: C( 1)=-0.288675 : 10-10 -5 6 4 -4 7 3 9 -9 8 -8
+ C( 2)=-0.288675 : 10-10 5 -6 4 -4 7 3 9 -9 8 -8
+ C( 3)=-0.288675 : 10-10 5 6 4 -4 -7 3 9 -9 8 -8
+ C( 4)= 0.866025 : 10-10 5 6 4 -4 7 -3 9 -9 8 -8
+ CASE VECTOR = 25
+ 42243244
+
+ FOR MS=S-0
+ CSF 25: C( 1)= 0.408248 : 10-10 -5 6 4 -4 7 3 9 -9 8 -8
+ C( 2)= 0.408248 : 10-10 5 -6 4 -4 7 3 9 -9 8 -8
+ C( 3)=-0.816497 : 10-10 5 6 4 -4 -7 3 9 -9 8 -8
+ CASE VECTOR = 26
+ 42244144
+
+ FOR MS=S-0
+ CSF 26: C( 1)= 1.000000 : 10-10 5 6 4 -4 7 -7 9 -9 8 -8
+ CASE VECTOR = 27
+ 42244414
+
+ FOR MS=S-0
+ CSF 27: C( 1)= 1.000000 : 10-10 5 6 4 -4 7 -7 3 -3 8 -8
+ CASE VECTOR = 28
+ 42244441
+
+ FOR MS=S-0
+ CSF 28: C( 1)= 1.000000 : 10-10 5 6 4 -4 7 -7 3 -3 9 -9
+ CASE VECTOR = 29
+ 42342244
+
+ FOR MS=S-0
+ CSF 29: C( 1)=-0.707107 : 10-10 -5 6 4 -4 7 3 9 -9 8 -8
+ C( 2)= 0.707107 : 10-10 5 -6 4 -4 7 3 9 -9 8 -8
+ CASE VECTOR = 30
+ 42422443
+
+ FOR MS=S-0
+ CSF 30: C( 1)= 0.288675 : 10-10 -5 6 -6 4 7 3 -3 9 -9 8
+ C( 2)= 0.288675 : 10-10 5 6 -6 -4 7 3 -3 9 -9 8
+ C( 3)= 0.288675 : 10-10 5 6 -6 4 -7 3 -3 9 -9 8
+ C( 4)=-0.866025 : 10-10 5 6 -6 4 7 3 -3 9 -9 -8
+ CASE VECTOR = 31
+ 42423442
+
+ FOR MS=S-0
+ CSF 31: C( 1)=-0.408248 : 10-10 -5 6 -6 4 7 3 -3 9 -9 8
+ C( 2)=-0.408248 : 10-10 5 6 -6 -4 7 3 -3 9 -9 8
+ C( 3)= 0.816497 : 10-10 5 6 -6 4 -7 3 -3 9 -9 8
+ CASE VECTOR = 32
+ 42424243
+
+ FOR MS=S-0
+ CSF 32: C( 1)=-0.288675 : 10-10 -5 6 -6 4 7 -7 3 9 -9 8
+ C( 2)=-0.288675 : 10-10 5 6 -6 -4 7 -7 3 9 -9 8
+ C( 3)=-0.288675 : 10-10 5 6 -6 4 7 -7 -3 9 -9 8
+ C( 4)= 0.866025 : 10-10 5 6 -6 4 7 -7 3 9 -9 -8
+ CASE VECTOR = 33
+ 42424342
+
+ FOR MS=S-0
+ CSF 33: C( 1)= 0.408248 : 10-10 -5 6 -6 4 7 -7 3 9 -9 8
+ C( 2)= 0.408248 : 10-10 5 6 -6 -4 7 -7 3 9 -9 8
+ C( 3)=-0.816497 : 10-10 5 6 -6 4 7 -7 -3 9 -9 8
+ CASE VECTOR = 34
+ 42432442
+
+ FOR MS=S-0
+ CSF 34: C( 1)= 0.707107 : 10-10 -5 6 -6 4 7 3 -3 9 -9 8
+ C( 2)=-0.707107 : 10-10 5 6 -6 -4 7 3 -3 9 -9 8
+ CASE VECTOR = 35
+ 42434242
+
+ FOR MS=S-0
+ CSF 35: C( 1)=-0.707107 : 10-10 -5 6 -6 4 7 -7 3 9 -9 8
+ C( 2)= 0.707107 : 10-10 5 6 -6 -4 7 -7 3 9 -9 8
+ CASE VECTOR = 36
+ 44144422
+
+ FOR MS=S-0
+ CSF 36: C( 1)= 1.000000 : 10-10 5 -5 4 -4 7 -7 3 -3 9 8
+ CASE VECTOR = 37
+ 44222434
+
+ FOR MS=S-0
+ CSF 37: C( 1)= 0.288675 : 10-10 5 -5 -6 4 7 3 -3 9 8 -8
+ C( 2)= 0.288675 : 10-10 5 -5 6 -4 7 3 -3 9 8 -8
+ C( 3)= 0.288675 : 10-10 5 -5 6 4 -7 3 -3 9 8 -8
+ C( 4)=-0.866025 : 10-10 5 -5 6 4 7 3 -3 -9 8 -8
+ CASE VECTOR = 38
+ 44223424
+
+ FOR MS=S-0
+ CSF 38: C( 1)=-0.408248 : 10-10 5 -5 -6 4 7 3 -3 9 8 -8
+ C( 2)=-0.408248 : 10-10 5 -5 6 -4 7 3 -3 9 8 -8
+ C( 3)= 0.816497 : 10-10 5 -5 6 4 -7 3 -3 9 8 -8
+ CASE VECTOR = 39
+ 44224234
+
+ FOR MS=S-0
+ CSF 39: C( 1)=-0.288675 : 10-10 5 -5 -6 4 7 -7 3 9 8 -8
+ C( 2)=-0.288675 : 10-10 5 -5 6 -4 7 -7 3 9 8 -8
+ C( 3)=-0.288675 : 10-10 5 -5 6 4 7 -7 -3 9 8 -8
+ C( 4)= 0.866025 : 10-10 5 -5 6 4 7 -7 3 -9 8 -8
+ CASE VECTOR = 40
+ 44224324
+
+ FOR MS=S-0
+ CSF 40: C( 1)= 0.408248 : 10-10 5 -5 -6 4 7 -7 3 9 8 -8
+ C( 2)= 0.408248 : 10-10 5 -5 6 -4 7 -7 3 9 8 -8
+ C( 3)=-0.816497 : 10-10 5 -5 6 4 7 -7 -3 9 8 -8
+ CASE VECTOR = 41
+ 44232424
+
+ FOR MS=S-0
+ CSF 41: C( 1)= 0.707107 : 10-10 5 -5 -6 4 7 3 -3 9 8 -8
+ C( 2)=-0.707107 : 10-10 5 -5 6 -4 7 3 -3 9 8 -8
+ CASE VECTOR = 42
+ 44234224
+
+ FOR MS=S-0
+ CSF 42: C( 1)=-0.707107 : 10-10 5 -5 -6 4 7 -7 3 9 8 -8
+ C( 2)= 0.707107 : 10-10 5 -5 6 -4 7 -7 3 9 8 -8
+ CASE VECTOR = 43
+ 44414422
+
+ FOR MS=S-0
+ CSF 43: C( 1)= 1.000000 : 10-10 5 -5 6 -6 7 -7 3 -3 9 8
+ CASE VECTOR = 44
+ 44441422
+
+ FOR MS=S-0
+ CSF 44: C( 1)= 1.000000 : 10-10 5 -5 6 -6 4 -4 3 -3 9 8
+ CASE VECTOR = 45
+ 44442223
+
+ FOR MS=S-0
+ CSF 45: C( 1)=-0.288675 : 10-10 5 -5 6 -6 4 -4 -7 3 9 8
+ C( 2)=-0.288675 : 10-10 5 -5 6 -6 4 -4 7 -3 9 8
+ C( 3)=-0.288675 : 10-10 5 -5 6 -6 4 -4 7 3 -9 8
+ C( 4)= 0.866025 : 10-10 5 -5 6 -6 4 -4 7 3 9 -8
+ CASE VECTOR = 46
+ 44442232
+
+ FOR MS=S-0
+ CSF 46: C( 1)= 0.408248 : 10-10 5 -5 6 -6 4 -4 -7 3 9 8
+ C( 2)= 0.408248 : 10-10 5 -5 6 -6 4 -4 7 -3 9 8
+ C( 3)=-0.816497 : 10-10 5 -5 6 -6 4 -4 7 3 -9 8
+ CASE VECTOR = 47
+ 44442322
+
+ FOR MS=S-0
+ CSF 47: C( 1)=-0.707107 : 10-10 5 -5 6 -6 4 -4 -7 3 9 8
+ C( 2)= 0.707107 : 10-10 5 -5 6 -6 4 -4 7 -3 9 8
+ CASE VECTOR = 48
+ 44444122
+
+ FOR MS=S-0
+ CSF 48: C( 1)= 1.000000 : 10-10 5 -5 6 -6 4 -4 7 -7 9 8
+
+ TOTAL NUMBER OF INTEGRALS = 140
+ NUMBER OF INTEGRALS/GROUP = 140
+ NUMBER OF INTEGRAL GROUPS = 1
+ MAXIMUM RECORD SIZES ARE 500 FOR UNIT 11 48 FOR UNIT 12
+ 30001 FOR UNIT 15 30001 FOR UNIT 16
+ ...... END OF -DRT- GENERATION ......
+ STEP CPU TIME = 9.36 TOTAL CPU TIME = 9.4 ( 0.2 MIN)
+ TOTAL WALL CLOCK TIME= 9.4 SECONDS, CPU UTILIZATION IS 99.79%
+
+ EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION
+ SCHWARZ INEQUALITY OVERHEAD: 1275 INTEGRALS, T= 0.00
+
+ --------------------------------------------
+ PARTIAL TWO ELECTRON INTEGRAL TRANSFORMATION
+ --------------------------------------------
+
+ NUMBER OF CORE MOLECULAR ORBITALS = 2
+ NUMBER OF OCCUPIED MOLECULAR ORBITALS = 10
+ TOTAL NUMBER OF MOLECULAR ORBITALS = 46
+ TOTAL NUMBER OF ATOMIC ORBITALS = 50
+ THRESHOLD FOR KEEPING TRANSFORMED 2E- INTEGRALS = 1.000E-09
+ AO INTEGRALS WILL BE CALCULATED IN DIRECT MODE...
+
+ PLAN A: REQUIREMENTS FOR FULLY IN-MEMORY TRANSFORMATION:
+ # OF WORDS AVAILABLE = 2757400000
+ # OF WORDS NEEDED = 755840
+
+ CHOOSING IN MEMORY PARTIAL TRANSFORMATION...
+ DIRECT TRANSFORMATION SKIPS AO INTEGRAL STORAGE ON DISK.
+ TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT = 15580
+ ----- FROZEN CORE ENERGY = -130.3920236175
+ ... END OF INTEGRAL TRANSFORMATION ...
+ STEP CPU TIME = 0.13 TOTAL CPU TIME = 9.5 ( 0.2 MIN)
+ TOTAL WALL CLOCK TIME= 9.6 SECONDS, CPU UTILIZATION IS 99.79%
+
+ ------------------------
+ GUGA-CI INTEGRAL SORTING
+ ------------------------
+
+ 630273 WORDS NEEDED TO SORT 140 GUGA INTEGRALS IN MEMORY
+2757400000 WORDS ARE AVAILABLE
+ CHOOSING IN-MEMORY SORTING...
+ IN CORE ALGORITHM SORTED 10 NON-ZERO 1E- INTEGRALS
+ IN CORE ALGORITHM SORTED 122 NON-ZERO 2E- INTEGRALS
+ ...... END OF INTEGRAL SORTING ......
+ STEP CPU TIME = 0.00 TOTAL CPU TIME = 9.5 ( 0.2 MIN)
+ TOTAL WALL CLOCK TIME= 9.6 SECONDS, CPU UTILIZATION IS 99.79%
+
+ ------------------------- ---------------------------------------
+ ENERGY MATRIX CALCULATION WRITTEN BY B.R.BROOKS,W.D.LAIDIG,P.SAXE
+ ------------------------- ---------------------------------------
+
+ COMPUTING THE HAMILTONIAN FOR THE 48 CSF-S...
+
+ 1851 IS THE TOTAL NUMBER OF GENERATED LOOPS
+ 1851 WERE CREATED BY THE LOOP-DRIVEN ALGORITHM
+ 0 WERE CREATED IMPLICITLY
+
+ 1848 IS THE TOTAL NUMBER OF PROCESSED LOOPS
+ 954 DIAGONAL LOOPS ARE STORED ON WORK15 IN 1 BUFFERS OF 10000 ELEMENTS.
+ 894 OFF DIAGONAL LOOPS ARE STORED ON WORK16 IN 1 BUFFERS OF 10000 ELEMENTS.
+ ...... END OF ENERGY MATRIX CALCULATION ......
+ STEP CPU TIME = 0.00 TOTAL CPU TIME = 9.5 ( 0.2 MIN)
+ TOTAL WALL CLOCK TIME= 9.6 SECONDS, CPU UTILIZATION IS 99.69%
+
+ -----------------------------------------
+ DAVIDSON METHOD CI-MATRIX DIAGONALIZATION
+ WRITTEN BY STEVE ELBERT
+ -----------------------------------------
+ NUMBER OF STATES REQUESTED = 1
+ MAX. NUMB. OF EXPAN. VEC = 30
+ MAX. NUMB. IMPROVED STATES = 1
+ MAX. NUMB. OF ITERATIONS = 500
+ CONVERGENCE CRITERION = 1.0E-05
+
+ CHOOSING TO SOLVE SECULAR EQUATION IN MEMORY
+ NUMBER OF WORDS AVAILABLE = 2757400000
+ NUMBER OF WORDS USED = 32826
+ ENERGY MATRIX BUFFER SIZE = 10000
+ SOLUTION FOUND WITH DIRECT METHOD
+
+ STATE # 1 ENERGY = -149.724354222
+
+ CSF COEF OCCUPANCY (IGNORING CORE)
+ --- ---- --------- --------- -----
+ 1 -0.153748 22112220
+ 2 0.969927 22222110
+ 4 0.003504 21112221
+ 5 0.004565 22121121
+ 6 -0.102676 22121121
+ 7 0.004483 12122121
+ 8 0.002229 12122121
+ 9 -0.006070 21112221
+ 10 0.038423 22121121
+ 11 -0.011569 12122121
+ 12 -0.004565 22211211
+ 13 0.102676 22211211
+ 14 -0.004483 12212211
+ 15 -0.002229 12212211
+ 16 -0.038423 22211211
+ 17 0.011569 12212211
+ 18 0.023948 21222111
+ 19 -0.033868 21222111
+ 20 -0.001719 21222111
+ 21 -0.016377 22022112
+ 22 0.002128 20112222
+ 23 0.035935 22110222
+ 24 0.000545 12111222
+ 25 -0.000115 12111222
+ 26 0.001380 02112222
+ 27 -0.000206 22112202
+ 28 -0.000206 22112022
+ 30 0.001876 21121122
+ 31 0.006754 21121122
+ 32 -0.000329 11122122
+ 33 -0.004426 11122122
+ 34 -0.000135 21121122
+ 35 -0.002525 11122122
+ 36 -0.016377 22202112
+ 37 -0.001876 21211212
+ 38 -0.006754 21211212
+ 39 0.000329 11212212
+ 40 0.004426 11212212
+ 41 0.000135 21211212
+ 42 0.002525 11212212
+ 43 -0.022549 20222112
+ 44 -0.081291 22220112
+ 45 -0.002421 12221112
+ 46 0.003424 12221112
+ 47 -0.009914 12221112
+ 48 -0.014718 02222112
+ ...... END OF CI-MATRIX DIAGONALIZATION ......
+ STEP CPU TIME = 0.00 TOTAL CPU TIME = 9.5 ( 0.2 MIN)
+ TOTAL WALL CLOCK TIME= 9.6 SECONDS, CPU UTILIZATION IS 99.69%
+
+ -------------------------------------
+ 2-PARTICLE DENSITY MATRIX CALCULATION
+ -------------------------------------
+ 2 BODY DENSITY IS AN AVERAGE OF 1 STATE(S).
+ STATE WEIGHT ENERGY
+ 1 1.000000 -149.7243542217
+ 1851 -DM2- LOOPS WERE GENERATED
+ 1851 WERE CREATED BY THE LOOP-DRIVEN ALGORITHM
+ 0 WERE CREATED IMPLICITLY
+ 1 RECORDS OF LENGTH600000 WRITTEN TO FILE 15
+ ...... END OF 2-PARTICLE DENSITY MATRIX CALCULATION ......
+ STEP CPU TIME = 0.01 TOTAL CPU TIME = 9.5 ( 0.2 MIN)
+ TOTAL WALL CLOCK TIME= 9.6 SECONDS, CPU UTILIZATION IS 99.79%
+
+ ----------------------------------
+ 2-PARTICLE DENSITY MATRIX LABELING
+ ----------------------------------
+ 646643 WORDS NEEDED TO LABEL DM2 MATRIX
+ 1 RECORDS OF LENGTH600000 READ FROM FILE 15
+ 1 RECORDS OF LENGTH 15000 WRITTEN TO FILE 16
+ ...... END OF 2-PARTICLE DENSITY MATRIX LABELING ......
+ STEP CPU TIME = 0.00 TOTAL CPU TIME = 9.5 ( 0.2 MIN)
+ TOTAL WALL CLOCK TIME= 9.6 SECONDS, CPU UTILIZATION IS 99.79%
+
+ --------------
+ -DM2- ORDERING
+ --------------
+ 30703 WORDS NEEDED (2757400000 AVAILABLE) TO ORDER DM2 IN MEMORY
+ CHOOSING IN MEMORY ORDERING...
+ 1 RECORDS OF LENGTH 15000 READ FROM FILE 16
+ 122 DM2 VALUES IN 1 RECORDS OF LENGTH 15000 WRITTEN TO FILE 15
+ ...... END OF -DM2- ORDERING ......
+ STEP CPU TIME = 0.00 TOTAL CPU TIME = 9.5 ( 0.2 MIN)
+ TOTAL WALL CLOCK TIME= 9.6 SECONDS, CPU UTILIZATION IS 99.79%
+
+ -------------------------------- -----------------------------
+ MCHF NEWTON-RAPHSON OPTIMIZATION CODE WRITTEN BY MICHEL DUPUIS
+ -------------------------------- -----------------------------
+ FORMING FOCK OPERATOR OVER ACTIVE ORBITAL DENSITY, MEMORY= 86207
+ STEP CPU TIME = 0.05 TOTAL CPU TIME = 9.6 ( 0.2 MIN)
+ TOTAL WALL CLOCK TIME= 9.6 SECONDS, CPU UTILIZATION IS 99.79%
+ MEMORY DEMAND FOR 2 ELECTRON NTN-RPH CONTRIBUTIONS
+ METHOD=DM2 NEEDS 100105 WORDS
+ METHOD=TEI NEEDS 36629 WORDS
+ TOTAL AVAILABLE MEMORY IS2757400000 WORDS
+ CHOOSING DM2 DRIVEN METHOD...
+ FORMING -LGR- + -COU- + -EXC- FROM (IJ//KL) INTEGRALS
+ STEP CPU TIME = 0.00 TOTAL CPU TIME = 9.6 ( 0.2 MIN)
+ TOTAL WALL CLOCK TIME= 9.6 SECONDS, CPU UTILIZATION IS 99.79%
+ FORMING -LGR- + -COU- + -EXC- FROM (AJ//KL) INTEGRALS
+ STEP CPU TIME = 0.01 TOTAL CPU TIME = 9.6 ( 0.2 MIN)
+ TOTAL WALL CLOCK TIME= 9.6 SECONDS, CPU UTILIZATION IS 99.90%
+ FORMING -COU- FROM (AB//KL) INTEGRALS
+ STEP CPU TIME = 0.00 TOTAL CPU TIME = 9.6 ( 0.2 MIN)
+ TOTAL WALL CLOCK TIME= 9.6 SECONDS, CPU UTILIZATION IS 99.90%
+ FORMING -EXC- FROM (AJ//BL) INTEGRALS
+ ..... DONE WITH 2 ELECTRON CONTRIBUTIONS .....
+ STEP CPU TIME = 0.00 TOTAL CPU TIME = 9.6 ( 0.2 MIN)
+ TOTAL WALL CLOCK TIME= 9.6 SECONDS, CPU UTILIZATION IS 99.90%
+ ..... DONE WITH 1 ELECTRON CONTRIBUTIONS .....
+ STEP CPU TIME = 0.00 TOTAL CPU TIME = 9.6 ( 0.2 MIN)
+ TOTAL WALL CLOCK TIME= 9.6 SECONDS, CPU UTILIZATION IS 99.90%
+ NUMBER OF INDEPENDENT ORBITAL ROTATION PARAMETERS = 54
+ ..... DONE SOLVING NEWTON-RAPHSON EQUATIONS .....
+ STEP CPU TIME = 0.00 TOTAL CPU TIME = 9.6 ( 0.2 MIN)
+ TOTAL WALL CLOCK TIME= 9.6 SECONDS, CPU UTILIZATION IS 99.90%
+ ..... DONE WITH NTN-RPH ORBITAL ROTATIONS .....
+ STEP CPU TIME = 0.00 TOTAL CPU TIME = 9.6 ( 0.2 MIN)
+ TOTAL WALL CLOCK TIME= 9.6 SECONDS, CPU UTILIZATION IS 99.90%
+ MAXIMUM MEMORY USED BY NTN-RPH CODE WAS 100105 WORDS.
+
+ ITER TOTAL ENERGY DEL(E) LAGRANGIAN ASYMMETRY SQCDF MICIT DAMP
+ 1 -149.724354222 -0.724354222 0.000002 10 1 0.000E+00 1 0.0000
+ 2 -149.724354222 0.000000000 0.000002 10 1 0.000E+00 1 0.0000
+
+ --------------------
+ LAGRANGIAN CONVERGED
+ --------------------
+
+ FINAL MCSCF ENERGY IS -149.7243542217 AFTER 2 ITERATIONS
+
+ -MCCI- BASED ON OPTIMIZED ORBITALS
+ ----------------------------------
+
+ PLEASE NOTE: IF THE ACTIVE ORBITALS ARE CANONICALIZED BELOW,
+ THE FOLLOWING CI EXPANSION COEFFICIENTS AND THE DENSITY DO NOT
+ CORRESPOND TO THE PRINTED ORBITALS. THE PRINTED EXPANSIONS MATCH
+ THE ORBITALS USED DURING THE LAST ITERATION. IF YOU WISH TO SEE
+ CI EXPANSIONS BASED ON THE CANONICAL (OR NATURAL) ORBITALS, YOU
+ MUST RUN A CI CALCULATION WITH THAT ORBITAL CHOICE READ IN $VEC.
+
+ STATE # 1 ENERGY = -149.724354222
+
+ CSF COEF OCCUPANCY (IGNORING CORE)
+ --- ---- --------- --------- -----
+ 1 -0.153748 22112220
+ 2 0.969927 22222110
+ 6 -0.102676 22121121
+ 13 0.102676 22211211
+ 44 -0.081291 22220112
+
+ DENSITY MATRIX OVER ACTIVE MO-S
+
+ 1 2 3 4 5
+
+ 1 1.9990768
+ 2 0.0000000 1.9970510
+ 3 0.0000000 0.0000000 1.9622042
+ 4 0.0000000 0.0000000 0.0000000 1.9622042
+ 5 0.0000000 0.0000000 0.0000000 0.0000000 1.9599073
+ 6 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
+ 7 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
+ 8 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000
+
+ 6 7 8
+
+ 6 1.0372593
+ 7 0.0000000 1.0372593
+ 8 0.0000000 0.0000000 0.0450379
+
+ FORMING THE "STANDARD FOCK OPERATOR" IN DIRECT AO INTEGRAL MODE...
+ 2 FILLED, 8 ACTIVE, AND 36 VIRTUAL ORBITALS WILL BE CANONICALIZED
+
+ ----------------------
+ MCSCF NATURAL ORBITALS
+ ----------------------
+
+ 1 2 3 4 5
+ -20.6920 -20.6590 1.9991 1.9971 1.9622
+ A2U A1G A1G A2U EU
+ 1 O 1 S 0.708324 0.707265 0.032601 0.019302 0.000000
+ 2 O 1 S -0.007561 -0.016087 0.346026 0.354559 0.000000
+ 3 O 1 S -0.029276 -0.019525 0.339756 0.539802 0.000000
+ 4 O 1 X -0.000000 -0.000000 0.000000 0.000000 0.450278
+ 5 O 1 Y -0.000000 -0.000000 0.000000 0.000000 0.000000
+ 6 O 1 Z 0.004673 0.004839 -0.045787 -0.134452 0.000000
+ 7 O 1 X -0.000000 -0.000000 0.000000 0.000000 0.267105
+ 8 O 1 Y -0.000000 -0.000000 0.000000 0.000000 0.000000
+ 9 O 1 Z -0.009591 0.002300 -0.054573 0.025908 0.000000
+ 10 O 1 XX -0.000357 0.000239 -0.005190 0.004822 0.000000
+ 11 O 1 YY -0.000357 0.000239 -0.005190 0.004822 0.000000
+ 12 O 1 ZZ 0.000714 -0.000477 0.010380 -0.009644 0.000000
+ 13 O 1 XY -0.000000 -0.000000 0.000000 0.000000 0.000000
+ 14 O 1 XZ -0.000000 -0.000000 0.000000 0.000000 0.026719
+ 15 O 1 YZ -0.000000 -0.000000 0.000000 0.000000 0.000000
+ 16 O 1 S -0.008434 -0.000571 0.016470 0.118896 0.000000
+ 17 O 1 X -0.000000 -0.000000 0.000000 0.000000 0.012215
+ 18 O 1 Y -0.000000 -0.000000 0.000000 0.000000 0.000000
+ 19 O 1 Z -0.001643 0.000456 -0.006533 0.019870 0.000000
+ 20 O 1 XX 0.001571 0.000498 -0.001158 -0.010408 0.000000
+ 21 O 1 YY 0.001571 0.000498 -0.001158 -0.010408 0.000000
+ 22 O 1 ZZ -0.003141 -0.000995 0.002316 0.020816 0.000000
+ 23 O 1 XY -0.000000 -0.000000 0.000000 0.000000 0.000000
+ 24 O 1 XZ -0.000000 -0.000000 0.000000 0.000000 0.015154
+ 25 O 1 YZ -0.000000 -0.000000 0.000000 0.000000 0.000000
+ 26 O 2 S -0.708324 0.707265 0.032601 -0.019302 0.000000
+ 27 O 2 S 0.007561 -0.016087 0.346026 -0.354559 0.000000
+ 28 O 2 S 0.029276 -0.019525 0.339756 -0.539802 0.000000
+ 29 O 2 X -0.000000 -0.000000 0.000000 0.000000 0.450278
+ 30 O 2 Y -0.000000 -0.000000 0.000000 0.000000 0.000000
+ 31 O 2 Z 0.004673 -0.004839 0.045787 -0.134452 0.000000
+ 32 O 2 X -0.000000 -0.000000 0.000000 0.000000 0.267105
+ 33 O 2 Y -0.000000 -0.000000 0.000000 0.000000 0.000000
+ 34 O 2 Z -0.009591 -0.002300 0.054573 0.025908 0.000000
+ 35 O 2 XX 0.000357 0.000239 -0.005190 -0.004822 0.000000
+ 36 O 2 YY 0.000357 0.000239 -0.005190 -0.004822 0.000000
+ 37 O 2 ZZ -0.000714 -0.000477 0.010380 0.009644 0.000000
+ 38 O 2 XY -0.000000 -0.000000 0.000000 0.000000 0.000000
+ 39 O 2 XZ -0.000000 -0.000000 0.000000 0.000000 -0.026719
+ 40 O 2 YZ -0.000000 -0.000000 0.000000 0.000000 0.000000
+ 41 O 2 S 0.008434 -0.000571 0.016470 -0.118896 0.000000
+ 42 O 2 X -0.000000 -0.000000 0.000000 0.000000 0.012215
+ 43 O 2 Y -0.000000 -0.000000 0.000000 0.000000 0.000000
+ 44 O 2 Z -0.001643 -0.000456 0.006533 0.019870 0.000000
+ 45 O 2 XX -0.001571 0.000498 -0.001158 0.010408 0.000000
+ 46 O 2 YY -0.001571 0.000498 -0.001158 0.010408 0.000000
+ 47 O 2 ZZ 0.003141 -0.000995 0.002316 -0.020816 0.000000
+ 48 O 2 XY -0.000000 -0.000000 0.000000 0.000000 0.000000
+ 49 O 2 XZ -0.000000 -0.000000 0.000000 0.000000 -0.015154
+ 50 O 2 YZ -0.000000 -0.000000 0.000000 0.000000 0.000000
+
+ 6 7 8 9 10
+ 1.9622 1.9599 1.0373 1.0373 0.0450
+ EU A1G EG EG A2U
+ 1 O 1 S 0.000000 -0.000977 0.000000 -0.000000 0.036758
+ 2 O 1 S 0.000000 0.036274 0.000000 -0.000000 0.247488
+ 3 O 1 S 0.000000 -0.103046 0.000000 -0.000000 0.378732
+ 4 O 1 X 0.000000 0.000000 0.000000 0.537801 0.000000
+ 5 O 1 Y 0.450278 0.000000 0.537801 -0.000000 0.000000
+ 6 O 1 Z 0.000000 0.487804 0.000000 -0.000000 0.721421
+ 7 O 1 X 0.000000 0.000000 0.000000 0.391495 0.000000
+ 8 O 1 Y 0.267105 0.000000 0.391495 -0.000000 0.000000
+ 9 O 1 Z 0.000000 0.236119 0.000000 -0.000000 0.319259
+ 10 O 1 XX 0.000000 -0.015775 0.000000 -0.000000 0.005605
+ 11 O 1 YY 0.000000 -0.015775 0.000000 -0.000000 0.005605
+ 12 O 1 ZZ 0.000000 0.031551 0.000000 -0.000000 -0.011210
+ 13 O 1 XY 0.000000 0.000000 0.000000 -0.000000 0.000000
+ 14 O 1 XZ 0.000000 0.000000 0.000000 -0.005587 0.000000
+ 15 O 1 YZ 0.026719 0.000000 -0.005587 -0.000000 0.000000
+ 16 O 1 S 0.000000 -0.033621 0.000000 -0.000000 0.174666
+ 17 O 1 X 0.000000 0.000000 0.000000 0.045273 0.000000
+ 18 O 1 Y 0.012215 0.000000 0.045273 -0.000000 0.000000
+ 19 O 1 Z 0.000000 -0.001872 0.000000 -0.000000 0.035620
+ 20 O 1 XX 0.000000 -0.012476 0.000000 -0.000000 -0.001038
+ 21 O 1 YY 0.000000 -0.012476 0.000000 -0.000000 -0.001038
+ 22 O 1 ZZ 0.000000 0.024952 0.000000 -0.000000 0.002077
+ 23 O 1 XY 0.000000 0.000000 0.000000 -0.000000 0.000000
+ 24 O 1 XZ 0.000000 0.000000 0.000000 0.012132 0.000000
+ 25 O 1 YZ 0.015154 0.000000 0.012132 -0.000000 0.000000
+ 26 O 2 S 0.000000 -0.000977 0.000000 -0.000000 -0.036758
+ 27 O 2 S 0.000000 0.036274 0.000000 -0.000000 -0.247488
+ 28 O 2 S 0.000000 -0.103046 0.000000 -0.000000 -0.378732
+ 29 O 2 X 0.000000 0.000000 0.000000 -0.537801 0.000000
+ 30 O 2 Y 0.450278 0.000000 -0.537801 -0.000000 0.000000
+ 31 O 2 Z 0.000000 -0.487804 0.000000 -0.000000 0.721421
+ 32 O 2 X 0.000000 0.000000 0.000000 -0.391495 0.000000
+ 33 O 2 Y 0.267105 0.000000 -0.391495 -0.000000 0.000000
+ 34 O 2 Z 0.000000 -0.236119 0.000000 -0.000000 0.319259
+ 35 O 2 XX 0.000000 -0.015775 0.000000 -0.000000 -0.005605
+ 36 O 2 YY 0.000000 -0.015775 0.000000 -0.000000 -0.005605
+ 37 O 2 ZZ 0.000000 0.031551 0.000000 -0.000000 0.011210
+ 38 O 2 XY 0.000000 0.000000 0.000000 -0.000000 0.000000
+ 39 O 2 XZ 0.000000 0.000000 0.000000 -0.005587 0.000000
+ 40 O 2 YZ -0.026719 0.000000 -0.005587 -0.000000 0.000000
+ 41 O 2 S 0.000000 -0.033621 0.000000 -0.000000 -0.174666
+ 42 O 2 X 0.000000 0.000000 0.000000 -0.045273 0.000000
+ 43 O 2 Y 0.012215 0.000000 -0.045273 -0.000000 0.000000
+ 44 O 2 Z 0.000000 0.001872 0.000000 -0.000000 0.035620
+ 45 O 2 XX 0.000000 -0.012476 0.000000 -0.000000 0.001038
+ 46 O 2 YY 0.000000 -0.012476 0.000000 -0.000000 0.001038
+ 47 O 2 ZZ 0.000000 0.024952 0.000000 -0.000000 -0.002077
+ 48 O 2 XY 0.000000 0.000000 0.000000 -0.000000 0.000000
+ 49 O 2 XZ 0.000000 0.000000 0.000000 0.012132 0.000000
+ 50 O 2 YZ -0.015154 0.000000 0.012132 -0.000000 0.000000
+
+ LZ VALUE ANALYSIS FOR THE MOS
+ ----------------------------------------
+ MO 1 ( 1) HAS LZ(WEIGHT)= 0.00(100.0%)
+ MO 2 ( 2) HAS LZ(WEIGHT)= 0.00(100.0%)
+ MO 3 ( 3) HAS LZ(WEIGHT)= 0.00(100.0%)
+ MO 4 ( 4) HAS LZ(WEIGHT)= 0.00(100.0%)
+ MO 5 ( 5) HAS LZ(WEIGHT)= 0.00(100.0%)
+ MO 6 ( 6) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
+ MO 7 ( 6) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
+ MO 8 ( 7) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
+ MO 9 ( 7) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
+ MO 10 ( 8) HAS LZ(WEIGHT)= 0.00(100.0%)
+ MO 11 ( 9) HAS LZ(WEIGHT)= 0.00(100.0%)
+ MO 12 ( 10) HAS LZ(WEIGHT)= 0.00(100.0%)
+ MO 13 ( 11) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
+ MO 14 ( 11) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
+ MO 15 ( 12) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
+ MO 16 ( 12) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
+ MO 17 ( 13) HAS LZ(WEIGHT)= 0.00(100.0%)
+ MO 18 ( 14) HAS LZ(WEIGHT)= 0.00(100.0%)
+ MO 19 ( 15) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%)
+ MO 20 ( 15) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%)
+ MO 21 ( 16) HAS LZ(WEIGHT)= 0.00(100.0%)
+ MO 22 ( 17) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
+ MO 23 ( 17) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
+ MO 24 ( 18) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%)
+ MO 25 ( 18) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%)
+ MO 26 ( 19) HAS LZ(WEIGHT)= 0.00(100.0%)
+ MO 27 ( 20) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
+ MO 28 ( 20) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
+ MO 29 ( 21) HAS LZ(WEIGHT)= 0.00(100.0%)
+ MO 30 ( 22) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
+ MO 31 ( 22) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
+ MO 32 ( 23) HAS LZ(WEIGHT)= 0.00(100.0%)
+ MO 33 ( 24) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
+ MO 34 ( 24) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
+ MO 35 ( 25) HAS LZ(WEIGHT)= 0.00(100.0%)
+ MO 36 ( 26) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
+ MO 37 ( 26) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
+ MO 38 ( 27) HAS LZ(WEIGHT)= 0.00(100.0%)
+ MO 39 ( 28) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%)
+ MO 40 ( 28) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%)
+ MO 41 ( 29) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%)
+ MO 42 ( 29) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%)
+ MO 43 ( 30) HAS LZ(WEIGHT)= 0.00(100.0%)
+ MO 44 ( 31) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
+ MO 45 ( 31) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
+ MO 46 ( 32) HAS LZ(WEIGHT)= 0.00(100.0%)
+
+ ------------------------
+ MCSCF OPTIMIZED ORBITALS
+ ------------------------
+
+ 1 2 3 4 5
+ -20.6920 -20.6590 -1.6816 -1.1071 -0.7280
+ A2U A1G A1G A2U A1G
+ 1 O 1 S 0.708324 0.707265 0.029708 0.019127 -0.013462
+ 2 O 1 S -0.007561 -0.016087 0.333290 0.353381 -0.099839
+ 3 O 1 S -0.029276 -0.019525 0.273828 0.537999 -0.225988
+ 4 O 1 X -0.000000 -0.000000 0.000000 0.000000 0.000000
+ 5 O 1 Y -0.000000 -0.000000 0.000000 0.000000 0.000000
+ 6 O 1 Z 0.004673 0.004839 0.145683 -0.137873 0.467788
+ 7 O 1 X -0.000000 -0.000000 0.000000 0.000000 0.000000
+ 8 O 1 Y -0.000000 -0.000000 0.000000 0.000000 0.000000
+ 9 O 1 Z -0.009591 0.002300 0.040609 0.024392 0.238917
+ 10 O 1 XX -0.000357 0.000239 -0.010867 0.004795 -0.012558
+ 11 O 1 YY -0.000357 0.000239 -0.010867 0.004795 -0.012558
+ 12 O 1 ZZ 0.000714 -0.000477 0.021735 -0.009590 0.025116
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+
+ 41 42 43 44 45
+ 3.5900 3.5900 3.6342 4.0226 4.0226
+ B1U B2U A2U EG EG
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+ 2 O 1 S 0.000000 0.000000 -2.366015 0.000000 -0.000000
+ 3 O 1 S 0.000000 0.000000 13.157402 0.000000 -0.000000
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+
+ 46
+ 4.2579
+ A2U
+ 1 O 1 S -0.082019
+ 2 O 1 S -0.067444
+ 3 O 1 S 0.557990
+ 4 O 1 X -0.000000
+ 5 O 1 Y -0.000000
+ 6 O 1 Z 0.270172
+ 7 O 1 X -0.000000
+ 8 O 1 Y -0.000000
+ 9 O 1 Z 0.311989
+ 10 O 1 XX -0.528480
+ 11 O 1 YY -0.528480
+ 12 O 1 ZZ 1.056960
+ 13 O 1 XY -0.000000
+ 14 O 1 XZ -0.000000
+ 15 O 1 YZ -0.000000
+ 16 O 1 S -0.848840
+ 17 O 1 X -0.000000
+ 18 O 1 Y -0.000000
+ 19 O 1 Z -0.291462
+ 20 O 1 XX 0.173366
+ 21 O 1 YY 0.173366
+ 22 O 1 ZZ -0.346732
+ 23 O 1 XY -0.000000
+ 24 O 1 XZ -0.000000
+ 25 O 1 YZ -0.000000
+ 26 O 2 S 0.082019
+ 27 O 2 S 0.067444
+ 28 O 2 S -0.557990
+ 29 O 2 X -0.000000
+ 30 O 2 Y -0.000000
+ 31 O 2 Z 0.270172
+ 32 O 2 X -0.000000
+ 33 O 2 Y -0.000000
+ 34 O 2 Z 0.311989
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+ 36 O 2 YY 0.528480
+ 37 O 2 ZZ -1.056960
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+ 39 O 2 XZ -0.000000
+ 40 O 2 YZ -0.000000
+ 41 O 2 S 0.848840
+ 42 O 2 X -0.000000
+ 43 O 2 Y -0.000000
+ 44 O 2 Z -0.291462
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+ 46 O 2 YY -0.173366
+ 47 O 2 ZZ 0.346732
+ 48 O 2 XY -0.000000
+ 49 O 2 XZ -0.000000
+ 50 O 2 YZ -0.000000
+ .....DONE WITH MCSCF ITERATIONS.....
+ STEP CPU TIME = 0.24 TOTAL CPU TIME = 9.8 ( 0.2 MIN)
+ TOTAL WALL CLOCK TIME= 9.9 SECONDS, CPU UTILIZATION IS 99.80%
+
+ ----------------------------------------------------------------
+ PROPERTY VALUES FOR THE MCSCF SELF-CONSISTENT FIELD WAVEFUNCTION
+ ----------------------------------------------------------------
+
+ -----------------
+ ENERGY COMPONENTS
+ -----------------
+
+ WAVEFUNCTION NORMALIZATION = 1.0000000000
+
+ ONE ELECTRON ENERGY = -261.6719878766
+ TWO ELECTRON ENERGY = 83.8971427713
+ NUCLEAR REPULSION ENERGY = 28.0504908836
+ ------------------
+ TOTAL ENERGY = -149.7243542217
+
+ ELECTRON-ELECTRON POTENTIAL ENERGY = 83.8971427713
+ NUCLEUS-ELECTRON POTENTIAL ENERGY = -411.4304454259
+ NUCLEUS-NUCLEUS POTENTIAL ENERGY = 28.0504908836
+ ------------------
+ TOTAL POTENTIAL ENERGY = -299.4828117710
+ TOTAL KINETIC ENERGY = 149.7584575493
+ VIRIAL RATIO (V/T) = 1.9997722778
+
+ ---------------------------------------
+ MULLIKEN AND LOWDIN POPULATION ANALYSES
+ ---------------------------------------
+
+ ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL
+
+ 1 2 3 4 5
+
+ 2.000000 2.000000 1.999077 1.997051 1.962204
+
+ 1 1.000000 1.000000 0.999538 0.998525 0.981102
+ 2 1.000000 1.000000 0.999538 0.998525 0.981102
+
+ 6 7 8 9 10
+
+ 1.962204 1.959907 1.037259 1.037259 0.045038
+
+ 1 0.981102 0.979954 0.518630 0.518630 0.022519
+ 2 0.981102 0.979954 0.518630 0.518630 0.022519
+ WARNING! MCSCF POPULATIONS SHOWN ABOVE ARE FOR THE NATURAL ORBITALS.
+ IGNORE THE ABOVE DATA FOR MCSCF FUNCTIONS WHICH ARE NOT OF -FORS- TYPE.
+ THE FOLLOWING POPULATIONS ARE CORRECT FOR ANY MCSCF WAVEFUNCTION.
+
+ ----- POPULATIONS IN EACH AO -----
+ MULLIKEN LOWDIN
+ 1 O 1 S 2.00335 1.86579
+ 2 O 1 S 0.89696 0.65920
+ 3 O 1 S 1.04291 0.39001
+ 4 O 1 X 0.94047 0.88186
+ 5 O 1 Y 0.94047 0.88186
+ 6 O 1 Z 0.79460 0.75095
+ 7 O 1 X 0.53346 0.47544
+ 8 O 1 Y 0.53346 0.47544
+ 9 O 1 Z 0.21405 0.42766
+ 10 O 1 XX 0.01458 0.17345
+ 11 O 1 YY 0.00000 0.17345
+ 12 O 1 ZZ 0.00000 0.19749
+ 13 O 1 XY 0.00768 0.00000
+ 14 O 1 XZ 0.00768 0.00811
+ 15 O 1 YZ 0.00000 0.00811
+ 16 O 1 S 0.06343 0.08752
+ 17 O 1 X 0.01325 0.04508
+ 18 O 1 Y 0.01325 0.04508
+ 19 O 1 Z -0.01881 0.04517
+ 20 O 1 XX -0.01054 0.04422
+ 21 O 1 YY 0.00000 0.04422
+ 22 O 1 ZZ 0.00000 0.14141
+ 23 O 1 XY 0.00488 0.00000
+ 24 O 1 XZ 0.00488 0.08924
+ 25 O 1 YZ 0.00000 0.08924
+ 26 O 2 S 2.00335 1.86579
+ 27 O 2 S 0.89696 0.65920
+ 28 O 2 S 1.04291 0.39001
+ 29 O 2 X 0.94047 0.88186
+ 30 O 2 Y 0.94047 0.88186
+ 31 O 2 Z 0.79460 0.75095
+ 32 O 2 X 0.53346 0.47544
+ 33 O 2 Y 0.53346 0.47544
+ 34 O 2 Z 0.21405 0.42766
+ 35 O 2 XX 0.01458 0.17345
+ 36 O 2 YY 0.00000 0.17345
+ 37 O 2 ZZ 0.00000 0.19749
+ 38 O 2 XY 0.00768 0.00000
+ 39 O 2 XZ 0.00768 0.00811
+ 40 O 2 YZ 0.00000 0.00811
+ 41 O 2 S 0.06343 0.08752
+ 42 O 2 X 0.01325 0.04508
+ 43 O 2 Y 0.01325 0.04508
+ 44 O 2 Z -0.01881 0.04517
+ 45 O 2 XX -0.01054 0.04422
+ 46 O 2 YY 0.00000 0.04422
+ 47 O 2 ZZ 0.00000 0.14141
+ 48 O 2 XY 0.00488 0.00000
+ 49 O 2 XZ 0.00488 0.08924
+ 50 O 2 YZ 0.00000 0.08924
+
+ ----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
+ (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
+
+ 1 2
+
+ 1 8.4076905
+ 2 -0.4076905 8.4076905
+
+ TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
+ ATOM MULL.POP. CHARGE LOW.POP. CHARGE
+ 1 O 8.000000 -0.000000 8.000000 -0.000000
+ 2 O 8.000000 0.000000 8.000000 0.000000
+
+ MULLIKEN SPHERICAL HARMONIC POPULATIONS
+ ATOM S P D F G H I TOTAL
+ 1 O 4.01 3.96 0.03 0.00 0.00 0.00 0.00 8.00
+ 2 O 4.01 3.96 0.03 0.00 0.00 0.00 0.00 8.00
+
+ ---------------------
+ ELECTROSTATIC MOMENTS
+ ---------------------
+
+ POINT 1 X Y Z (BOHR) CHARGE
+ 0.000000 0.000000 0.000000 0.00 (A.U.)
+ DX DY DZ /D/ (DEBYE)
+ 0.000000 0.000000 0.000000 0.000000
+ ...... END OF PROPERTY EVALUATION ......
+ STEP CPU TIME = 0.00 TOTAL CPU TIME = 9.8 ( 0.2 MIN)
+ TOTAL WALL CLOCK TIME= 9.9 SECONDS, CPU UTILIZATION IS 99.70%
+ 799940 WORDS OF DYNAMIC MEMORY USED
+ EXECUTION OF GAMESS TERMINATED NORMALLY Wed Nov 6 15:30:16 2019
+ DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server.
+
+ ----------------------------------------
+ CPU timing information for all processes
+ ========================================
+ 0: 3.556 + 7.428 = 10.984
+ ----------------------------------------
+ ddikick.x: exited gracefully.
+----- accounting info -----
+Files used on the master node quad7 were:
+-rw-r--r-- 1 giner giner 46247 Nov 6 15:30 /scr/giner/2.2816.CAS.dat
+-rw-r--r-- 1 giner giner 8836 Nov 6 15:30 /scr/giner/2.2816.CAS.F05
+-rw-r--r-- 1 giner giner 370240 Nov 6 15:30 /scr/giner/2.2816.CAS.F09
+-rw-r--r-- 1 giner giner 1865040 Nov 6 15:30 /scr/giner/2.2816.CAS.F10
+-rw-r--r-- 1 giner giner 283688 Nov 6 15:30 /scr/giner/2.2816.CAS.F11
+-rw-r--r-- 1 giner giner 576 Nov 6 15:30 /scr/giner/2.2816.CAS.F12
+-rw-r--r-- 1 giner giner 4800008 Nov 6 15:30 /scr/giner/2.2816.CAS.F14
+-rw-r--r-- 1 giner giner 180464 Nov 6 15:30 /scr/giner/2.2816.CAS.F15
+-rw-r--r-- 1 giner giner 21600 Nov 6 15:30 /scr/giner/2.2816.CAS.F16
+Wed Nov 6 15:30:19 CET 2019
+0.1u 0.0s 0:14.09 0.9% 0+0k 0+32io 0pf+0w