mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-08-29 20:23:40 +02:00
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
This commit is contained in:
commit
95bf96feb9
@ -36,7 +36,7 @@ Requirements
|
|||||||
- Fortran compiler : GNU Fortran, Intel Fortran or IBM XL Fortran
|
- Fortran compiler : GNU Fortran, Intel Fortran or IBM XL Fortran
|
||||||
- `GNU make`_
|
- `GNU make`_
|
||||||
- `Autoconf`_
|
- `Autoconf`_
|
||||||
- `Python`_ > 2.6
|
- `Python`_ > 3.0
|
||||||
- |IRPF90| : Fortran code generator
|
- |IRPF90| : Fortran code generator
|
||||||
- |EZFIO| : Easy Fortran Input/Output library generator
|
- |EZFIO| : Easy Fortran Input/Output library generator
|
||||||
- |BLAS| and |LAPACK|
|
- |BLAS| and |LAPACK|
|
||||||
@ -370,11 +370,11 @@ Docopt
|
|||||||
|
|
||||||
*Docopt* is a Python package defining a command-line interface description language.
|
*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
|
.. code:: bash
|
||||||
|
|
||||||
pip2 install --user docopt
|
python3 -m pip install --user docopt
|
||||||
|
|
||||||
Otherwise,
|
Otherwise,
|
||||||
|
|
||||||
|
@ -1,4 +1,4 @@
|
|||||||
#!/usr/bin/env python2
|
#!/usr/bin/env python3
|
||||||
# -*- coding: utf-8 -*-
|
# -*- coding: utf-8 -*-
|
||||||
|
|
||||||
"""
|
"""
|
||||||
@ -12,7 +12,7 @@ Usage:
|
|||||||
|
|
||||||
"""
|
"""
|
||||||
|
|
||||||
from __future__ import print_function
|
|
||||||
import sys
|
import sys
|
||||||
import os
|
import os
|
||||||
import subprocess
|
import subprocess
|
||||||
|
@ -1,4 +1,4 @@
|
|||||||
#!/usr/bin/env python2
|
#!/usr/bin/env python3
|
||||||
"""
|
"""
|
||||||
convert output of GAMESS/GAU$$IAN to ezfio
|
convert output of GAMESS/GAU$$IAN to ezfio
|
||||||
|
|
||||||
@ -22,7 +22,7 @@ try:
|
|||||||
QP_ROOT = os.environ["QP_ROOT"]
|
QP_ROOT = os.environ["QP_ROOT"]
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||||||
QP_EZFIO = os.environ["QP_EZFIO"]
|
QP_EZFIO = os.environ["QP_EZFIO"]
|
||||||
except KeyError:
|
except KeyError:
|
||||||
print "Error: QP_ROOT environment variable not found."
|
print("Error: QP_ROOT environment variable not found.")
|
||||||
sys.exit(1)
|
sys.exit(1)
|
||||||
else:
|
else:
|
||||||
sys.path = [QP_EZFIO + "/Python",
|
sys.path = [QP_EZFIO + "/Python",
|
||||||
@ -30,10 +30,11 @@ else:
|
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QP_ROOT + "/install",
|
QP_ROOT + "/install",
|
||||||
QP_ROOT + "/scripts"] + sys.path
|
QP_ROOT + "/scripts"] + sys.path
|
||||||
|
|
||||||
|
from resultsFile import *
|
||||||
try:
|
try:
|
||||||
from resultsFile import *
|
from resultsFile import *
|
||||||
except:
|
except:
|
||||||
print "Error: resultsFile Python library not installed"
|
print("Error: resultsFile Python library not installed")
|
||||||
sys.exit(1)
|
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_alpha_num(res.num_alpha)
|
||||||
ezfio.set_electrons_elec_beta_num(res.num_beta)
|
ezfio.set_electrons_elec_beta_num(res.num_beta)
|
||||||
print "OK"
|
print("OK")
|
||||||
|
|
||||||
#
|
#
|
||||||
# |\ | _ | _ o
|
# |\ | _ | _ o
|
||||||
# | \| |_| (_ | (/_ |
|
# | \| |_| (_ | (/_ |
|
||||||
#
|
#
|
||||||
|
|
||||||
print "Nuclei\t\t...\t",
|
print("Nuclei\t\t...\t", end=' ')
|
||||||
# ~#~#~#~ #
|
# ~#~#~#~ #
|
||||||
# I n i t #
|
# I n i t #
|
||||||
# ~#~#~#~ #
|
# ~#~#~#~ #
|
||||||
@ -93,24 +94,23 @@ def write_ezfio(res, filename):
|
|||||||
|
|
||||||
# Transformt H1 into H
|
# Transformt H1 into H
|
||||||
import re
|
import re
|
||||||
p = re.compile(ur'(\d*)$')
|
p = re.compile(r'(\d*)$')
|
||||||
label = [p.sub("", x.name).capitalize() for x in res.geometry]
|
label = [p.sub("", x.name).capitalize() for x in res.geometry]
|
||||||
ezfio.set_nuclei_nucl_label(label)
|
ezfio.set_nuclei_nucl_label(label)
|
||||||
|
|
||||||
ezfio.set_nuclei_nucl_coord(coord_x + coord_y + coord_z)
|
ezfio.set_nuclei_nucl_coord(coord_x + coord_y + coord_z)
|
||||||
print "OK"
|
print("OK")
|
||||||
|
|
||||||
# _
|
# _
|
||||||
# /\ _ _ |_) _. _ o _
|
# /\ _ _ |_) _. _ o _
|
||||||
# /--\ (_) _> |_) (_| _> | _>
|
# /--\ (_) _> |_) (_| _> | _>
|
||||||
#
|
#
|
||||||
|
|
||||||
print "AOS\t\t...\t",
|
print("AOS\t\t...\t", end=' ')
|
||||||
# ~#~#~#~ #
|
# ~#~#~#~ #
|
||||||
# I n i t #
|
# I n i t #
|
||||||
# ~#~#~#~ #
|
# ~#~#~#~ #
|
||||||
|
|
||||||
import string
|
|
||||||
at = []
|
at = []
|
||||||
num_prim = []
|
num_prim = []
|
||||||
power_x = []
|
power_x = []
|
||||||
@ -131,9 +131,9 @@ def write_ezfio(res, filename):
|
|||||||
at.append(i + 1)
|
at.append(i + 1)
|
||||||
num_prim.append(len(b.prim))
|
num_prim.append(len(b.prim))
|
||||||
s = b.sym
|
s = b.sym
|
||||||
power_x.append(string.count(s, "x"))
|
power_x.append(str.count(s, "x"))
|
||||||
power_y.append(string.count(s, "y"))
|
power_y.append(str.count(s, "y"))
|
||||||
power_z.append(string.count(s, "z"))
|
power_z.append(str.count(s, "z"))
|
||||||
coefficient.append(b.coef)
|
coefficient.append(b.coef)
|
||||||
exponent.append([p.expo for p in b.prim])
|
exponent.append([p.expo for p in b.prim])
|
||||||
|
|
||||||
@ -175,14 +175,14 @@ def write_ezfio(res, filename):
|
|||||||
ezfio.set_ao_basis_ao_expo(expo)
|
ezfio.set_ao_basis_ao_expo(expo)
|
||||||
ezfio.set_ao_basis_ao_basis("Read by resultsFile")
|
ezfio.set_ao_basis_ao_basis("Read by resultsFile")
|
||||||
|
|
||||||
print "OK"
|
print("OK")
|
||||||
|
|
||||||
# _
|
# _
|
||||||
# |\/| _ _ |_) _. _ o _
|
# |\/| _ _ |_) _. _ o _
|
||||||
# | | (_) _> |_) (_| _> | _>
|
# | | (_) _> |_) (_| _> | _>
|
||||||
#
|
#
|
||||||
|
|
||||||
print "MOS\t\t...\t",
|
print("MOS\t\t...\t", end=' ')
|
||||||
# ~#~#~#~ #
|
# ~#~#~#~ #
|
||||||
# I n i t #
|
# I n i t #
|
||||||
# ~#~#~#~ #
|
# ~#~#~#~ #
|
||||||
@ -205,9 +205,9 @@ def write_ezfio(res, filename):
|
|||||||
virtual = []
|
virtual = []
|
||||||
active = [(allMOs[i].eigenvalue, i) for i in range(len(allMOs))]
|
active = [(allMOs[i].eigenvalue, i) for i in range(len(allMOs))]
|
||||||
|
|
||||||
closed = map(lambda x: x[1], closed)
|
closed = [x[1] for x in closed]
|
||||||
active = map(lambda x: x[1], active)
|
active = [x[1] for x in active]
|
||||||
virtual = map(lambda x: x[1], virtual)
|
virtual = [x[1] for x in virtual]
|
||||||
MOindices = closed + active + virtual
|
MOindices = closed + active + virtual
|
||||||
|
|
||||||
MOs = []
|
MOs = []
|
||||||
@ -223,7 +223,7 @@ def write_ezfio(res, filename):
|
|||||||
MOmap[i] = MOindices.index(i)
|
MOmap[i] = MOindices.index(i)
|
||||||
|
|
||||||
energies = []
|
energies = []
|
||||||
for i in xrange(mo_num):
|
for i in range(mo_num):
|
||||||
energies.append(MOs[i].eigenvalue)
|
energies.append(MOs[i].eigenvalue)
|
||||||
|
|
||||||
if res.occ_num is not None:
|
if res.occ_num is not None:
|
||||||
@ -237,11 +237,11 @@ def write_ezfio(res, filename):
|
|||||||
MoMatrix = []
|
MoMatrix = []
|
||||||
sym0 = [i.sym for i in res.mo_sets[MO_type]]
|
sym0 = [i.sym for i in res.mo_sets[MO_type]]
|
||||||
sym = [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]
|
sym[MOmap[i]] = sym0[i]
|
||||||
|
|
||||||
MoMatrix = []
|
MoMatrix = []
|
||||||
for i in xrange(len(MOs)):
|
for i in range(len(MOs)):
|
||||||
m = MOs[i]
|
m = MOs[i]
|
||||||
for coef in m.vector:
|
for coef in m.vector:
|
||||||
MoMatrix.append(coef)
|
MoMatrix.append(coef)
|
||||||
@ -256,10 +256,10 @@ def write_ezfio(res, filename):
|
|||||||
ezfio.set_mo_basis_mo_num(mo_num)
|
ezfio.set_mo_basis_mo_num(mo_num)
|
||||||
ezfio.set_mo_basis_mo_occ(OccNum)
|
ezfio.set_mo_basis_mo_occ(OccNum)
|
||||||
ezfio.set_mo_basis_mo_coef(MoMatrix)
|
ezfio.set_mo_basis_mo_coef(MoMatrix)
|
||||||
print "OK"
|
print("OK")
|
||||||
|
|
||||||
|
|
||||||
print "Pseudos\t\t...\t",
|
print("Pseudos\t\t...\t", end=' ')
|
||||||
try:
|
try:
|
||||||
lmax = 0
|
lmax = 0
|
||||||
nucl_charge_remove = []
|
nucl_charge_remove = []
|
||||||
@ -327,7 +327,7 @@ def write_ezfio(res, filename):
|
|||||||
else:
|
else:
|
||||||
ezfio.set_pseudo_do_pseudo(True)
|
ezfio.set_pseudo_do_pseudo(True)
|
||||||
|
|
||||||
print "OK"
|
print("OK")
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
@ -354,15 +354,15 @@ if __name__ == '__main__':
|
|||||||
except:
|
except:
|
||||||
raise
|
raise
|
||||||
else:
|
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)
|
write_ezfio(RES_FILE, EZFIO_FILE)
|
||||||
sys.stdout.flush()
|
sys.stdout.flush()
|
||||||
if os.system("qp_run save_ortho_mos "+EZFIO_FILE) != 0:
|
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
|
qp run save_ortho_mos
|
||||||
|
|
||||||
to be sure your MOs will be orthogonal, which is not the case when
|
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).""")
|
||||||
|
|
||||||
|
28
bin/qp_name
28
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
|
Displays the names of all the files in which the provider/subroutine/function
|
||||||
@ -30,7 +30,7 @@ try:
|
|||||||
from docopt import docopt
|
from docopt import docopt
|
||||||
from qp_path import QP_SRC, QP_ROOT
|
from qp_path import QP_SRC, QP_ROOT
|
||||||
except ImportError:
|
except ImportError:
|
||||||
print "source .quantum_package.rc"
|
print("source .quantum_package.rc")
|
||||||
raise
|
raise
|
||||||
|
|
||||||
|
|
||||||
@ -38,7 +38,7 @@ def main(arguments):
|
|||||||
"""Main function"""
|
"""Main function"""
|
||||||
|
|
||||||
# Check that name exist in */IRPF90_man
|
# Check that name exist in */IRPF90_man
|
||||||
print "Checking that name exists..."
|
print("Checking that name exists...")
|
||||||
all_modules = os.listdir(QP_SRC)
|
all_modules = os.listdir(QP_SRC)
|
||||||
|
|
||||||
f = arguments["<name>"]+".l"
|
f = arguments["<name>"]+".l"
|
||||||
@ -52,21 +52,21 @@ def main(arguments):
|
|||||||
if found: break
|
if found: break
|
||||||
|
|
||||||
if not found:
|
if not found:
|
||||||
print "Error:"
|
print("Error:")
|
||||||
print "The variable/subroutine/function \""+arguments["<name>"] \
|
print("The variable/subroutine/function \""+arguments["<name>"] \
|
||||||
+ "\" was not found in the sources."
|
+ "\" was not found in the sources.")
|
||||||
print "Did you compile the code at the root?"
|
print("Did you compile the code at the root?")
|
||||||
print "Continue? [y/N] ",
|
print("Continue? [y/N] ", end=' ')
|
||||||
cont = sys.stdin.read(1).strip() in ["y", "Y"]
|
cont = sys.stdin.read(1).strip() in ["y", "Y"]
|
||||||
if not cont:
|
if not cont:
|
||||||
print "Aborted"
|
print("Aborted")
|
||||||
sys.exit(1)
|
sys.exit(1)
|
||||||
|
|
||||||
# Now search in all the files
|
# Now search in all the files
|
||||||
if arguments["--rename"]:
|
if arguments["--rename"]:
|
||||||
print "Replacing..."
|
print("Replacing...")
|
||||||
else:
|
else:
|
||||||
print "Searching..."
|
print("Searching...")
|
||||||
|
|
||||||
name = re.compile(r"\b"+arguments["<name>"]+r"\b", re.IGNORECASE)
|
name = re.compile(r"\b"+arguments["<name>"]+r"\b", re.IGNORECASE)
|
||||||
|
|
||||||
@ -84,15 +84,15 @@ def main(arguments):
|
|||||||
with open(filename, "r") as f:
|
with open(filename, "r") as f:
|
||||||
f_in = f.read()
|
f_in = f.read()
|
||||||
if name.search(f_in):
|
if name.search(f_in):
|
||||||
print filename
|
print(filename)
|
||||||
if arguments["--rename"]:
|
if arguments["--rename"]:
|
||||||
f_new = name.sub(arguments["--rename"], f_in)
|
f_new = name.sub(arguments["--rename"], f_in)
|
||||||
with open(filename, "w") as f:
|
with open(filename, "w") as f:
|
||||||
f.write(f_new)
|
f.write(f_new)
|
||||||
|
|
||||||
print "Done"
|
print("Done")
|
||||||
with open(os.path.join(QP_ROOT, "REPLACE"), 'a') as f:
|
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)
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
@ -1,4 +1,4 @@
|
|||||||
#!/usr/bin/env python2
|
#!/usr/bin/env python3
|
||||||
# -*- coding: utf-8 -*-
|
# -*- coding: utf-8 -*-
|
||||||
"""
|
"""
|
||||||
Usage:
|
Usage:
|
||||||
@ -43,9 +43,9 @@ try:
|
|||||||
from module_handler import get_l_module_descendant
|
from module_handler import get_l_module_descendant
|
||||||
from qp_path import QP_SRC, QP_PLUGINS, QP_DATA, QP_ROOT
|
from qp_path import QP_SRC, QP_PLUGINS, QP_DATA, QP_ROOT
|
||||||
except ImportError:
|
except ImportError:
|
||||||
print "Please check if you have sourced the ${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`)"
|
print("(`source ${QP_ROOT}/quantum_package.rc`)")
|
||||||
print sys.exit(1)
|
print(sys.exit(1))
|
||||||
|
|
||||||
|
|
||||||
def save_new_module(path, l_child):
|
def save_new_module(path, l_child):
|
||||||
@ -58,7 +58,7 @@ def save_new_module(path, l_child):
|
|||||||
try:
|
try:
|
||||||
os.makedirs(path)
|
os.makedirs(path)
|
||||||
except OSError:
|
except OSError:
|
||||||
print "The module ({0}) already exists...".format(path)
|
print("The module ({0}) already exists...".format(path))
|
||||||
sys.exit(1)
|
sys.exit(1)
|
||||||
|
|
||||||
with open(os.path.join(path, "NEED"), "w") as f:
|
with open(os.path.join(path, "NEED"), "w") as f:
|
||||||
@ -105,7 +105,7 @@ def main(arguments):
|
|||||||
if arguments["list"]:
|
if arguments["list"]:
|
||||||
if arguments["--repositories"]:
|
if arguments["--repositories"]:
|
||||||
for repo in get_repositories():
|
for repo in get_repositories():
|
||||||
print repo
|
print(repo)
|
||||||
|
|
||||||
else:
|
else:
|
||||||
# Search in QP_PLUGINS all directories with a NEED file
|
# Search in QP_PLUGINS all directories with a NEED file
|
||||||
@ -121,7 +121,7 @@ def main(arguments):
|
|||||||
for (x, y) in l_tmp:
|
for (x, y) in l_tmp:
|
||||||
d_tmp[x] = y
|
d_tmp[x] = y
|
||||||
repo_of_plugin[y] = x.replace(QP_PLUGINS+'/','')
|
repo_of_plugin[y] = x.replace(QP_PLUGINS+'/','')
|
||||||
l_repository = d_tmp.keys()
|
l_repository = list(d_tmp.keys())
|
||||||
if l_repository == []:
|
if l_repository == []:
|
||||||
l_result = []
|
l_result = []
|
||||||
else:
|
else:
|
||||||
@ -142,7 +142,7 @@ def main(arguments):
|
|||||||
l_result = [f for f in l_plugins if f not in l_installed]
|
l_result = [f for f in l_plugins if f not in l_installed]
|
||||||
|
|
||||||
for module in sorted(l_result):
|
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"]:
|
if arguments["create"]:
|
||||||
@ -159,29 +159,29 @@ def main(arguments):
|
|||||||
|
|
||||||
path = os.path.join(QP_PLUGINS, repository, name)
|
path = os.path.join(QP_PLUGINS, repository, name)
|
||||||
|
|
||||||
print "Created plugin:"
|
print("Created plugin:")
|
||||||
print path, '\n'
|
print(path, '\n')
|
||||||
|
|
||||||
for children in l_children:
|
for children in l_children:
|
||||||
if children not in m_instance.dict_descendant:
|
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)
|
sys.exit(1)
|
||||||
|
|
||||||
print "Needed modules:"
|
print("Needed modules:")
|
||||||
print l_children, '\n'
|
print(l_children, '\n')
|
||||||
|
|
||||||
print "This corresponds to using the following modules:"
|
print("This corresponds to using the following modules:")
|
||||||
print l_children + m_instance.l_descendant_unique(l_children), '\n'
|
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)
|
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)
|
save_new_module(path, l_child_reduce)
|
||||||
|
|
||||||
print " [ OK ]"
|
print(" [ OK ]")
|
||||||
print ""
|
print("")
|
||||||
arguments["create"] = False
|
arguments["create"] = False
|
||||||
arguments["install"] = True
|
arguments["install"] = True
|
||||||
main(arguments)
|
main(arguments)
|
||||||
@ -228,7 +228,7 @@ def main(arguments):
|
|||||||
for (x, y) in [os.path.split(f) for f in l_tmp]:
|
for (x, y) in [os.path.split(f) for f in l_tmp]:
|
||||||
d_repo_of_plugin[y] = x
|
d_repo_of_plugin[y] = x
|
||||||
d_repo[x] = None
|
d_repo[x] = None
|
||||||
l_repository = d_repo.keys()
|
l_repository = list(d_repo.keys())
|
||||||
|
|
||||||
d_plugin = get_dict_child(l_repository)
|
d_plugin = get_dict_child(l_repository)
|
||||||
|
|
||||||
@ -236,7 +236,7 @@ def main(arguments):
|
|||||||
d_child.update(d_plugin)
|
d_child.update(d_plugin)
|
||||||
|
|
||||||
normalize_case = {}
|
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
|
normalize_case[name.lower()] = name
|
||||||
|
|
||||||
l_name = [normalize_case[name.lower()] for name in arguments["<name>"]]
|
l_name = [normalize_case[name.lower()] for name in arguments["<name>"]]
|
||||||
@ -244,7 +244,7 @@ def main(arguments):
|
|||||||
for name in l_name:
|
for name in l_name:
|
||||||
|
|
||||||
if name in d_local:
|
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)
|
l_module_descendant = get_l_module_descendant(d_child, l_name)
|
||||||
|
|
||||||
@ -252,10 +252,10 @@ def main(arguments):
|
|||||||
|
|
||||||
if l_module_to_cp:
|
if l_module_to_cp:
|
||||||
|
|
||||||
print "Required dependencies:"
|
print("Required dependencies:")
|
||||||
print l_module_to_cp
|
print(l_module_to_cp)
|
||||||
|
|
||||||
print "Installation...",
|
print("Installation...", end=' ')
|
||||||
|
|
||||||
for module_to_cp in l_module_to_cp:
|
for module_to_cp in l_module_to_cp:
|
||||||
src = os.path.join(d_repo_of_plugin[module_to_cp], 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])
|
subprocess.check_call([install])
|
||||||
os.chdir(wd)
|
os.chdir(wd)
|
||||||
except OSError:
|
except OSError:
|
||||||
print "The src directory is broken. Please remove %s" % des
|
print("The src directory is broken. Please remove %s" % des)
|
||||||
raise
|
raise
|
||||||
subprocess.check_call(["qp_create_ninja", "update"])
|
subprocess.check_call(["qp_create_ninja", "update"])
|
||||||
print "[ OK ]"
|
print("[ OK ]")
|
||||||
|
|
||||||
elif arguments["uninstall"]:
|
elif arguments["uninstall"]:
|
||||||
|
|
||||||
@ -285,17 +285,17 @@ def main(arguments):
|
|||||||
l_failed = [name for name in l_name if name not in d_local]
|
l_failed = [name for name in l_name if name not in d_local]
|
||||||
|
|
||||||
if l_failed:
|
if l_failed:
|
||||||
print "Plugins not installed:"
|
print("Plugins not installed:")
|
||||||
for name in sorted(l_failed):
|
for name in sorted(l_failed):
|
||||||
print "%s" % name
|
print("%s" % name)
|
||||||
sys.exit(1)
|
sys.exit(1)
|
||||||
|
|
||||||
l_name_to_remove = l_name + \
|
l_name_to_remove = l_name + \
|
||||||
[module for module in m_instance.l_module \
|
[module for module in m_instance.l_module \
|
||||||
for name in l_name if name in d_descendant[module]]
|
for name in l_name if name in d_descendant[module]]
|
||||||
|
|
||||||
print "Removing plugins:"
|
print("Removing plugins:")
|
||||||
print l_name_to_remove
|
print(l_name_to_remove)
|
||||||
|
|
||||||
for module in set(l_name_to_remove):
|
for module in set(l_name_to_remove):
|
||||||
|
|
||||||
@ -310,7 +310,7 @@ def main(arguments):
|
|||||||
try:
|
try:
|
||||||
os.unlink(os.path.join(QP_SRC, module))
|
os.unlink(os.path.join(QP_SRC, module))
|
||||||
except OSError:
|
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"]:
|
elif arguments["update"]:
|
||||||
@ -321,7 +321,7 @@ def main(arguments):
|
|||||||
l_repositories = get_repositories()
|
l_repositories = get_repositories()
|
||||||
|
|
||||||
for repo in l_repositories:
|
for repo in l_repositories:
|
||||||
print "Updating ", repo
|
print("Updating ", repo)
|
||||||
os.chdir(os.path.join(QP_PLUGINS,repo))
|
os.chdir(os.path.join(QP_PLUGINS,repo))
|
||||||
git_cmd=["git", "pull"]
|
git_cmd=["git", "pull"]
|
||||||
subprocess.check_call(git_cmd)
|
subprocess.check_call(git_cmd)
|
||||||
|
@ -95,6 +95,7 @@ qp set_file $ezfio
|
|||||||
if [[ $dets -eq 1 ]] ; then
|
if [[ $dets -eq 1 ]] ; then
|
||||||
rm --force -- ${ezfio}/determinants/n_det
|
rm --force -- ${ezfio}/determinants/n_det
|
||||||
rm --force -- ${ezfio}/determinants/psi_{det,coef}.gz
|
rm --force -- ${ezfio}/determinants/psi_{det,coef}.gz
|
||||||
|
rm --force -- ${ezfio}/determinants/psi_{det,coef}_qp_edit.gz
|
||||||
fi
|
fi
|
||||||
|
|
||||||
if [[ $mos -eq 1 ]] ; then
|
if [[ $mos -eq 1 ]] ; then
|
||||||
|
@ -1,4 +1,4 @@
|
|||||||
#!/usr/bin/env python2
|
#!/usr/bin/env python3
|
||||||
|
|
||||||
|
|
||||||
"""
|
"""
|
||||||
@ -49,7 +49,7 @@ import os.path
|
|||||||
try:
|
try:
|
||||||
import qp_path
|
import qp_path
|
||||||
except ImportError:
|
except ImportError:
|
||||||
print "source .quantum_package.rc"
|
print("source .quantum_package.rc")
|
||||||
raise
|
raise
|
||||||
|
|
||||||
from docopt import docopt
|
from docopt import docopt
|
||||||
@ -102,7 +102,7 @@ def main(arguments):
|
|||||||
mo_num = ezfio.mo_basis_mo_num
|
mo_num = ezfio.mo_basis_mo_num
|
||||||
|
|
||||||
if arguments["--query"]:
|
if arguments["--query"]:
|
||||||
print n_frozen
|
print(n_frozen)
|
||||||
sys.exit(0)
|
sys.exit(0)
|
||||||
|
|
||||||
if n_frozen == 0:
|
if n_frozen == 0:
|
||||||
|
@ -1,4 +1,4 @@
|
|||||||
#!/usr/bin/env python2
|
#!/usr/bin/env python3
|
||||||
|
|
||||||
|
|
||||||
"""
|
"""
|
||||||
@ -23,7 +23,7 @@ import os.path
|
|||||||
try:
|
try:
|
||||||
import qp_path
|
import qp_path
|
||||||
except ImportError:
|
except ImportError:
|
||||||
print "source .quantum_package.rc"
|
print("source .quantum_package.rc")
|
||||||
raise
|
raise
|
||||||
|
|
||||||
from docopt import docopt
|
from docopt import docopt
|
||||||
@ -62,7 +62,7 @@ def main(arguments):
|
|||||||
mo_num = ezfio.mo_basis_mo_num
|
mo_num = ezfio.mo_basis_mo_num
|
||||||
|
|
||||||
if arguments["--query"]:
|
if arguments["--query"]:
|
||||||
print n_frozen
|
print(n_frozen)
|
||||||
sys.exit(0)
|
sys.exit(0)
|
||||||
|
|
||||||
if n_frozen == 0:
|
if n_frozen == 0:
|
||||||
|
18
bin/qp_test
18
bin/qp_test
@ -1,4 +1,4 @@
|
|||||||
#!/usr/bin/env python2
|
#!/usr/bin/env python3
|
||||||
# -*- coding: utf-8 -*-
|
# -*- coding: utf-8 -*-
|
||||||
|
|
||||||
"""
|
"""
|
||||||
@ -21,8 +21,8 @@ try:
|
|||||||
from docopt import docopt
|
from docopt import docopt
|
||||||
from qp_path import QP_SRC, QP_TESTS
|
from qp_path import QP_SRC, QP_TESTS
|
||||||
except ImportError:
|
except ImportError:
|
||||||
print "Please check if you have sourced the ${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`)"
|
print("(`source ${QP_ROOT}/quantum_package.rc`)")
|
||||||
sys.exit(1)
|
sys.exit(1)
|
||||||
|
|
||||||
|
|
||||||
@ -54,11 +54,11 @@ def main(arguments):
|
|||||||
os.chdir(QP_TESTS)
|
os.chdir(QP_TESTS)
|
||||||
|
|
||||||
for bats_file in l_bats:
|
for bats_file in l_bats:
|
||||||
print ""
|
print("")
|
||||||
print "-~-~-~-~-~-~"
|
print("-~-~-~-~-~-~")
|
||||||
print ""
|
print("")
|
||||||
print "Running tests for %s"%(bats_file)
|
print("Running tests for %s"%(bats_file))
|
||||||
print ""
|
print("")
|
||||||
if arguments["-v"]:
|
if arguments["-v"]:
|
||||||
p = None
|
p = None
|
||||||
if arguments["TEST"]:
|
if arguments["TEST"]:
|
||||||
@ -66,7 +66,7 @@ def main(arguments):
|
|||||||
else:
|
else:
|
||||||
test = ""
|
test = ""
|
||||||
try:
|
try:
|
||||||
os.system(test+" python2 bats_to_sh.py "+bats_file+
|
os.system(test+" python3 bats_to_sh.py "+bats_file+
|
||||||
"| bash")
|
"| bash")
|
||||||
except:
|
except:
|
||||||
if p:
|
if p:
|
||||||
|
@ -32,7 +32,7 @@ OPENMP : 1 ; Append OpenMP flags
|
|||||||
#
|
#
|
||||||
[OPT]
|
[OPT]
|
||||||
FC : -traceback
|
FC : -traceback
|
||||||
FCFLAGS : -xAVX -O2 -ip -ftz -g
|
FCFLAGS : -mavx -axAVX -O2 -ip -ftz -g
|
||||||
|
|
||||||
# Profiling flags
|
# Profiling flags
|
||||||
#################
|
#################
|
||||||
|
@ -31,7 +31,7 @@ OPENMP : 1 ; Append OpenMP flags
|
|||||||
# -ftz : Flushes denormal results to zero
|
# -ftz : Flushes denormal results to zero
|
||||||
#
|
#
|
||||||
[OPT]
|
[OPT]
|
||||||
FCFLAGS : -march=corei7-avx -O2 -ip -ftz -g -traceback
|
FCFLAGS : -mavx -axAVX -O2 -ip -ftz -g -traceback
|
||||||
|
|
||||||
# Profiling flags
|
# Profiling flags
|
||||||
#################
|
#################
|
||||||
|
@ -32,7 +32,7 @@ OPENMP : 1 ; Append OpenMP flags
|
|||||||
#
|
#
|
||||||
[OPT]
|
[OPT]
|
||||||
FC : -traceback
|
FC : -traceback
|
||||||
FCFLAGS : -xSSE4.2 -O2 -ip -ftz -g
|
FCFLAGS : -msse4.2 -O2 -ip -ftz -g
|
||||||
|
|
||||||
|
|
||||||
# Profiling flags
|
# Profiling flags
|
||||||
@ -40,7 +40,7 @@ FCFLAGS : -xSSE4.2 -O2 -ip -ftz -g
|
|||||||
#
|
#
|
||||||
[PROFILE]
|
[PROFILE]
|
||||||
FC : -p -g
|
FC : -p -g
|
||||||
FCFLAGS : -xSSE4.2 -O2 -ip -ftz
|
FCFLAGS : -msse4.2 -O2 -ip -ftz
|
||||||
|
|
||||||
|
|
||||||
# Debugging flags
|
# Debugging flags
|
||||||
@ -50,11 +50,11 @@ FCFLAGS : -xSSE4.2 -O2 -ip -ftz
|
|||||||
# -fpe0 : All floating point exaceptions
|
# -fpe0 : All floating point exaceptions
|
||||||
# -C : Checks uninitialized variables, array subscripts, etc...
|
# -C : Checks uninitialized variables, array subscripts, etc...
|
||||||
# -g : Extra debugging information
|
# -g : Extra debugging information
|
||||||
# -xSSE2 : Valgrind needs a very simple x86 executable
|
# -msse4.2 : Valgrind needs a very simple x86 executable
|
||||||
#
|
#
|
||||||
[DEBUG]
|
[DEBUG]
|
||||||
FC : -g -traceback
|
FC : -g -traceback
|
||||||
FCFLAGS : -xSSE4.2 -C -fpe0 -implicitnone
|
FCFLAGS : -msse4.2 -C -fpe0 -implicitnone
|
||||||
|
|
||||||
|
|
||||||
# OpenMP flags
|
# OpenMP flags
|
||||||
|
@ -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
|
|
||||||
|
|
@ -31,14 +31,14 @@ OPENMP : 1 ; Append OpenMP flags
|
|||||||
# -ftz : Flushes denormal results to zero
|
# -ftz : Flushes denormal results to zero
|
||||||
#
|
#
|
||||||
[OPT]
|
[OPT]
|
||||||
FCFLAGS : -xSSE4.2 -O2 -ip -ftz -g -traceback
|
FCFLAGS : -msse4.2 -O2 -ip -ftz -g -traceback
|
||||||
|
|
||||||
# Profiling flags
|
# Profiling flags
|
||||||
#################
|
#################
|
||||||
#
|
#
|
||||||
[PROFILE]
|
[PROFILE]
|
||||||
FC : -p -g
|
FC : -p -g
|
||||||
FCFLAGS : -xSSE4.2 -O2 -ip -ftz
|
FCFLAGS : -msse4.2 -O2 -ip -ftz
|
||||||
|
|
||||||
|
|
||||||
# Debugging flags
|
# Debugging flags
|
||||||
|
51
configure
vendored
51
configure
vendored
@ -15,20 +15,20 @@ unset CCXX
|
|||||||
export CC=gcc
|
export CC=gcc
|
||||||
|
|
||||||
|
|
||||||
# When updating version, update also etc files
|
# /!\ When updating version, update also etc files
|
||||||
|
|
||||||
|
EZFIO_TGZ="EZFIO.2.0.2.tar.gz"
|
||||||
BATS_URL="https://github.com/bats-core/bats-core/archive/v1.1.0.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"
|
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"
|
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"
|
BSE_URL="https://github.com/MolSSI-BSE/basis_set_exchange/archive/v0.8.11.tar.gz"
|
||||||
EZFIO_URL="https://gitlab.com/scemama/EZFIO/-/archive/v1.6.1/EZFIO-v1.6.1.tar.gz"
|
|
||||||
F77ZMQ_URL="https://github.com/scemama/f77_zmq/archive/v4.2.5.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"
|
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"
|
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"
|
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"
|
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"
|
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"
|
ZLIB_URL="https://www.zlib.net/zlib-1.2.11.tar.gz"
|
||||||
|
|
||||||
@ -154,7 +154,7 @@ function find_exe() {
|
|||||||
}
|
}
|
||||||
|
|
||||||
function find_python_lib() {
|
function find_python_lib() {
|
||||||
python2 -c "import $1" &> /dev/null && echo "$1" || not_found
|
python3 -c "import $1" &> /dev/null && echo "$1" || not_found
|
||||||
}
|
}
|
||||||
|
|
||||||
function find_lib() {
|
function find_lib() {
|
||||||
@ -178,6 +178,19 @@ function find_dir() {
|
|||||||
}
|
}
|
||||||
|
|
||||||
|
|
||||||
|
# Extract EZFIO if needed
|
||||||
|
EZFIO=$(find_dir "${QP_ROOT}"/external/ezfio)
|
||||||
|
if [[ ${EZFIO} = $(not_found) ]] ; then
|
||||||
|
execute << EOF
|
||||||
|
cd "\${QP_ROOT}"/external
|
||||||
|
tar --gunzip --extract --file ${EZFIO_TGZ}
|
||||||
|
rm -rf ezfio
|
||||||
|
mv EZFIO ezfio
|
||||||
|
EOF
|
||||||
|
fi
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
if [[ "${PACKAGES}.x" != ".x" ]] ; then
|
if [[ "${PACKAGES}.x" != ".x" ]] ; then
|
||||||
printf "\e[0;31m"
|
printf "\e[0;31m"
|
||||||
echo ""
|
echo ""
|
||||||
@ -265,6 +278,8 @@ EOF
|
|||||||
|
|
||||||
download ${ZEROMQ_URL} "${QP_ROOT}"/external/zeromq.tar.gz
|
download ${ZEROMQ_URL} "${QP_ROOT}"/external/zeromq.tar.gz
|
||||||
execute << EOF
|
execute << EOF
|
||||||
|
export CC=gcc
|
||||||
|
export CXX=g++
|
||||||
cd "\${QP_ROOT}"/external
|
cd "\${QP_ROOT}"/external
|
||||||
tar --gunzip --extract --file zeromq.tar.gz
|
tar --gunzip --extract --file zeromq.tar.gz
|
||||||
rm zeromq.tar.gz
|
rm zeromq.tar.gz
|
||||||
@ -313,8 +328,8 @@ EOF
|
|||||||
rm ${QP_ROOT}/external/opam_installer.sh
|
rm ${QP_ROOT}/external/opam_installer.sh
|
||||||
# source ${OPAMROOT}/opam-init/init.sh > /dev/null 2> /dev/null || true
|
# source ${OPAMROOT}/opam-init/init.sh > /dev/null 2> /dev/null || true
|
||||||
#
|
#
|
||||||
# opam switch create ocaml-base-compiler.4.07.1
|
# opam switch create ocaml-base-compiler.4.10.0
|
||||||
opam init --verbose --yes --compiler=4.07.1 --disable-sandboxing
|
opam init --verbose --yes --compiler=4.10.0 --disable-sandboxing
|
||||||
|
|
||||||
eval $(opam env)
|
eval $(opam env)
|
||||||
opam install -y ${OCAML_PACKAGES} || exit 1
|
opam install -y ${OCAML_PACKAGES} || exit 1
|
||||||
@ -333,9 +348,9 @@ EOF
|
|||||||
EOF
|
EOF
|
||||||
rm ${QP_ROOT}/external/opam_installer.sh
|
rm ${QP_ROOT}/external/opam_installer.sh
|
||||||
# source ${OPAMROOT}/opam-init/init.sh > /dev/null 2> /dev/null || true
|
# 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)
|
eval $(opam env)
|
||||||
execute << EOF
|
execute << EOF
|
||||||
opam install -y \${OCAML_PACKAGES} || exit 1
|
opam install -y \${OCAML_PACKAGES} || exit 1
|
||||||
@ -343,18 +358,6 @@ EOF
|
|||||||
fi
|
fi
|
||||||
|
|
||||||
|
|
||||||
elif [[ ${PACKAGE} = ezfio ]] ; then
|
|
||||||
|
|
||||||
download ${EZFIO_URL} "${QP_ROOT}"/external/ezfio.tar.gz
|
|
||||||
execute << EOF
|
|
||||||
cd "\${QP_ROOT}"/external
|
|
||||||
tar --gunzip --extract --file ezfio.tar.gz
|
|
||||||
rm -f ezfio.tar.gz
|
|
||||||
rm -rf ezfio
|
|
||||||
mv EZFIO-* ezfio
|
|
||||||
EOF
|
|
||||||
|
|
||||||
|
|
||||||
elif [[ ${PACKAGE} = bse ]] ; then
|
elif [[ ${PACKAGE} = bse ]] ; then
|
||||||
|
|
||||||
download ${BSE_URL} "${QP_ROOT}"/external/bse.tar.gz
|
download ${BSE_URL} "${QP_ROOT}"/external/bse.tar.gz
|
||||||
@ -468,12 +471,6 @@ if [[ ${OCAML} = $(not_found) ]] ; then
|
|||||||
fail
|
fail
|
||||||
fi
|
fi
|
||||||
|
|
||||||
EZFIO=$(find_dir "${QP_ROOT}"/external/ezfio)
|
|
||||||
if [[ ${EZFIO} = $(not_found) ]] ; then
|
|
||||||
error "EZFIO (ezfio) is not installed."
|
|
||||||
fail
|
|
||||||
fi
|
|
||||||
|
|
||||||
ZLIB=$(find_lib -lz)
|
ZLIB=$(find_lib -lz)
|
||||||
if [[ ${ZLIB} = $(not_found) ]] ; then
|
if [[ ${ZLIB} = $(not_found) ]] ; then
|
||||||
error "Zlib (zlib) is not installed."
|
error "Zlib (zlib) is not installed."
|
||||||
|
@ -14,7 +14,7 @@ help:
|
|||||||
.PHONY: help Makefile auto
|
.PHONY: help Makefile auto
|
||||||
|
|
||||||
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
|
# Catch-all target: route all unknown targets to Sphinx using the new
|
||||||
# "make mode" option. $(O) is meant as a shortcut for $(SPHINXOPTS).
|
# "make mode" option. $(O) is meant as a shortcut for $(SPHINXOPTS).
|
||||||
|
@ -1,9 +1,9 @@
|
|||||||
#!/usr/bin/env python2
|
#!/usr/bin/env python2
|
||||||
|
|
||||||
from __future__ import print_function
|
|
||||||
import os
|
import os
|
||||||
import sys
|
import sys
|
||||||
import ConfigParser
|
import configparser
|
||||||
|
|
||||||
from module_handler import get_binaries
|
from module_handler import get_binaries
|
||||||
|
|
||||||
@ -27,7 +27,7 @@ def generate_modules(abs_module, entities):
|
|||||||
EZFIO = os.path.join(abs_module,'EZFIO.cfg')
|
EZFIO = os.path.join(abs_module,'EZFIO.cfg')
|
||||||
if os.path.exists(EZFIO):
|
if os.path.exists(EZFIO):
|
||||||
rst += ["", "EZFIO parameters", "----------------", ""]
|
rst += ["", "EZFIO parameters", "----------------", ""]
|
||||||
config_file = ConfigParser.ConfigParser()
|
config_file = configparser.ConfigParser()
|
||||||
with open(EZFIO, 'r') as f:
|
with open(EZFIO, 'r') as f:
|
||||||
config_file.readfp(f)
|
config_file.readfp(f)
|
||||||
for section in config_file.sections():
|
for section in config_file.sections():
|
||||||
|
@ -1,7 +1,7 @@
|
|||||||
# Configuration of IRPF90 package
|
# Configuration of IRPF90 package
|
||||||
|
|
||||||
# Set the path of IRPF90 here:
|
# Set the path of IRPF90 here:
|
||||||
export IRPF90_PATH=${QP_ROOT}/external/irpf90-v1.7.6
|
export IRPF90_PATH=${QP_ROOT}/external/irpf90-v2.0.0
|
||||||
export PATH=${PATH}:${IRPF90_PATH}/bin
|
export PATH=${PATH}:${IRPF90_PATH}/bin
|
||||||
|
|
||||||
export IRPF90=${IRPF90_PATH}/bin/irpf90
|
export IRPF90=${IRPF90_PATH}/bin/irpf90
|
||||||
|
@ -38,5 +38,6 @@ export LD_LIBRARY_PATH=$(qp_prepend_export "LD_LIBRARY_PATH" "${QP_ROOT}"/lib)
|
|||||||
export LIBRARY_PATH=$(qp_prepend_export "LIBRARY_PATH" "${QP_ROOT}"/lib:"${QP_ROOT}"/lib64)
|
export LIBRARY_PATH=$(qp_prepend_export "LIBRARY_PATH" "${QP_ROOT}"/lib:"${QP_ROOT}"/lib64)
|
||||||
|
|
||||||
export C_INCLUDE_PATH=$(qp_prepend_export "C_INCLUDE_PATH" "${QP_ROOT}"/include)
|
export C_INCLUDE_PATH=$(qp_prepend_export "C_INCLUDE_PATH" "${QP_ROOT}"/include)
|
||||||
|
export CPATH=$(qp_prepend_export "CPATH" "${QP_ROOT}"/include)
|
||||||
|
|
||||||
|
|
||||||
|
BIN
external/EZFIO.2.0.2.tar.gz
vendored
Normal file
BIN
external/EZFIO.2.0.2.tar.gz
vendored
Normal file
Binary file not shown.
46
external/Python/.gitignore
vendored
46
external/Python/.gitignore
vendored
@ -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/
|
@ -21,10 +21,6 @@ let () =
|
|||||||
doc="Downloads the EZFIO directory." ;
|
doc="Downloads the EZFIO directory." ;
|
||||||
arg=Without_arg; } ;
|
arg=Without_arg; } ;
|
||||||
|
|
||||||
{ short='v' ; long="verbose" ; opt=Optional ;
|
|
||||||
doc="Prints the transfer speed." ;
|
|
||||||
arg=Without_arg; } ;
|
|
||||||
|
|
||||||
anonymous
|
anonymous
|
||||||
"(EZFIO_DIR|ADDRESS)"
|
"(EZFIO_DIR|ADDRESS)"
|
||||||
Mandatory
|
Mandatory
|
||||||
@ -150,45 +146,6 @@ let () =
|
|||||||
Zmq.Socket.subscribe socket_in "";
|
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 =
|
let action_in =
|
||||||
match req_or_sub with
|
match req_or_sub with
|
||||||
|
@ -219,22 +219,19 @@ module Perturbation : sig
|
|||||||
end = struct
|
end = struct
|
||||||
type t =
|
type t =
|
||||||
| EN
|
| EN
|
||||||
| Barycentric
|
| HF
|
||||||
| Variance
|
|
||||||
| SOP
|
| SOP
|
||||||
[@@deriving sexp]
|
[@@deriving sexp]
|
||||||
|
|
||||||
let to_string = function
|
let to_string = function
|
||||||
| EN -> \"EN\"
|
| EN -> \"EN\"
|
||||||
| Variance -> \"Variance\"
|
| HF -> \"HF\"
|
||||||
| Barycentric -> \"Barycentric\"
|
|
||||||
| SOP -> \"SOP\"
|
| SOP -> \"SOP\"
|
||||||
let of_string s =
|
let of_string s =
|
||||||
match (String.lowercase_ascii s) with
|
match (String.lowercase_ascii s) with
|
||||||
| \"sop\" -> SOP
|
| \"sop\" -> SOP
|
||||||
| \"en\" -> EN
|
| \"en\" -> EN
|
||||||
| \"variance\" -> Variance
|
| \"hf\" -> HF
|
||||||
| \"barycentric\" -> Barycentric
|
|
||||||
| _ -> raise (Invalid_argument (\"Wrong Perturbation type : \"^s))
|
| _ -> raise (Invalid_argument (\"Wrong Perturbation type : \"^s))
|
||||||
end
|
end
|
||||||
"
|
"
|
||||||
|
@ -1,4 +1,4 @@
|
|||||||
#!/usr/bin/env python2
|
#!/usr/bin/env python3
|
||||||
"""
|
"""
|
||||||
Save the .o from a .f90
|
Save the .o from a .f90
|
||||||
and is the .o is asked a second time, retur it
|
and is the .o is asked a second time, retur it
|
||||||
@ -13,9 +13,9 @@ import re
|
|||||||
import shutil
|
import shutil
|
||||||
import subprocess
|
import subprocess
|
||||||
|
|
||||||
r = re.compile(ur'-c\s+(\S+\.[fF]90)\s+-o\s+(\S+\.o)')
|
r = re.compile(r'-c\s+(\S+\.[fF]90)\s+-o\s+(\S+\.o)')
|
||||||
p = re.compile(ur'-I IRPF90_temp/\S*\s+')
|
p = re.compile(r'-I IRPF90_temp/\S*\s+')
|
||||||
mod = re.compile(ur'module\s+(?P<mod>\S+).+end\s?module\s+(?P=mod)?',
|
mod = re.compile(r'module\s+(?P<mod>\S+).+end\s?module\s+(?P=mod)?',
|
||||||
re.MULTILINE | re.IGNORECASE)
|
re.MULTILINE | re.IGNORECASE)
|
||||||
|
|
||||||
tmpdir_root = os.environ.get("TMPDIR", failobj="/dev/shm")
|
tmpdir_root = os.environ.get("TMPDIR", failobj="/dev/shm")
|
||||||
|
@ -1,4 +1,4 @@
|
|||||||
#!/usr/bin/env python2
|
#!/usr/bin/env python3
|
||||||
# -*- coding: utf-8 -*-
|
# -*- coding: utf-8 -*-
|
||||||
"""
|
"""
|
||||||
Usage: qp_create_ninja create <config_file> (--development | --production)
|
Usage: qp_create_ninja create <config_file> (--development | --production)
|
||||||
@ -24,7 +24,7 @@ except ImportError:
|
|||||||
"..",
|
"..",
|
||||||
"quantum_package.rc"))
|
"quantum_package.rc"))
|
||||||
|
|
||||||
print "\n".join(["", "Error:", "source %s" % f, ""])
|
print("\n".join(["", "Error:", "source %s" % f, ""]))
|
||||||
sys.exit(1)
|
sys.exit(1)
|
||||||
|
|
||||||
# Compress path
|
# Compress path
|
||||||
@ -124,7 +124,7 @@ def dict_module_genelogy_path(d_module_genelogy):
|
|||||||
d_module_genelogy
|
d_module_genelogy
|
||||||
"""
|
"""
|
||||||
d = dict()
|
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)
|
module_abs = real_join(QP_SRC, module_rel)
|
||||||
|
|
||||||
p = Path(module_abs, module_rel)
|
p = Path(module_abs, module_rel)
|
||||||
@ -235,11 +235,11 @@ def ninja_ezfio_cfg_build(l_util):
|
|||||||
"""
|
"""
|
||||||
l_string = []
|
l_string = []
|
||||||
|
|
||||||
for m in l_util.itervalues():
|
for m in l_util.values():
|
||||||
|
|
||||||
str_ = "build {1} {2}: build_ezfio_interface {0}"
|
str_ = "build {1} {2}: build_ezfio_interface {0}"
|
||||||
l_string += [str_.format(*map(comp_path,(m.ez_cfg.abs, m.ez_interface.abs,
|
l_string += [str_.format(*list(map(comp_path,(m.ez_cfg.abs, m.ez_interface.abs,
|
||||||
m.ez_config.abs)))]
|
m.ez_config.abs))))]
|
||||||
|
|
||||||
l_string += [" sub_module = {0}".format(comp_path(m.ez_module.abs))]
|
l_string += [" sub_module = {0}".format(comp_path(m.ez_module.abs))]
|
||||||
l_string += [""]
|
l_string += [""]
|
||||||
@ -257,8 +257,8 @@ def ninja_ezfio_config_build(l_ezfio_config):
|
|||||||
file_source = m.path_in_module
|
file_source = m.path_in_module
|
||||||
file_create = m.path_in_ezfio
|
file_create = m.path_in_ezfio
|
||||||
|
|
||||||
l_string += ["build {0}: build_ezfio_config {1}".format(*map(comp_path,(file_create,
|
l_string += ["build {0}: build_ezfio_config {1}".format(*list(map(comp_path,(file_create,
|
||||||
file_source)))]
|
file_source))))]
|
||||||
l_string += [""]
|
l_string += [""]
|
||||||
|
|
||||||
return 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_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)))
|
str_ = " ".join(map(comp_path,(l_ezfio_config + l_ezfio_from_cfg)))
|
||||||
l_string = ["build {0}: build_ezfio {1}".format(EZFIO_LIB, str_), ""]
|
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:
|
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
|
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"))
|
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,
|
root = "build {0}: build_gitignore {1}".format(path_gitignore,
|
||||||
" ".join(l_b))
|
" ".join(l_b))
|
||||||
@ -420,9 +420,9 @@ def get_file_dependency(d_info_module):
|
|||||||
"""
|
"""
|
||||||
d_irp = defaultdict(dict)
|
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"]:
|
if key in ["l_src"]:
|
||||||
values = [join(module.abs, o) for o in values]
|
values = [join(module.abs, o) for o in values]
|
||||||
if key in ["l_obj"]:
|
if key in ["l_obj"]:
|
||||||
@ -431,7 +431,7 @@ def get_file_dependency(d_info_module):
|
|||||||
d_irp[module][key] = values
|
d_irp[module][key] = values
|
||||||
|
|
||||||
for children in l_children:
|
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"]:
|
if key in ["l_src"]:
|
||||||
values = [join(module.abs, children.rel, o)
|
values = [join(module.abs, children.rel, o)
|
||||||
for o in values]
|
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 #
|
# D e p e n d a n c y #
|
||||||
# ~#~#~#~#~#~#~#~#~#~ #
|
# ~#~#~#~#~#~#~#~#~#~ #
|
||||||
|
|
||||||
l_depend = map(comp_path,d_irp[path_module]["l_depend"])
|
l_depend = list(map(comp_path,d_irp[path_module]["l_depend"]))
|
||||||
l_src = map(comp_path,d_irp[path_module]["l_src"])
|
l_src = list(map(comp_path,d_irp[path_module]["l_src"]))
|
||||||
l_obj = map(comp_path,d_irp[path_module]["l_obj"])
|
l_obj = list(map(comp_path,d_irp[path_module]["l_obj"]))
|
||||||
l_template = map(comp_path,d_irp[path_module]["l_template"])
|
l_template = list(map(comp_path,d_irp[path_module]["l_template"]))
|
||||||
|
|
||||||
if l_needed_molule:
|
if l_needed_molule:
|
||||||
l_symlink = ["l_symlink_{0}".format(path_module.rel)]
|
l_symlink = ["l_symlink_{0}".format(path_module.rel)]
|
||||||
@ -544,6 +544,7 @@ def get_binaries(path_module):
|
|||||||
stdout=subprocess.PIPE,
|
stdout=subprocess.PIPE,
|
||||||
stderr=subprocess.PIPE)
|
stderr=subprocess.PIPE)
|
||||||
stdout, stderr = process.communicate()
|
stdout, stderr = process.communicate()
|
||||||
|
stdout = stdout.decode()
|
||||||
except OSError:
|
except OSError:
|
||||||
return []
|
return []
|
||||||
else:
|
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")
|
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 #
|
# 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):
|
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")
|
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 = module_instance.dict_root
|
||||||
dict_root_path = dict_module_genelogy_path(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 #
|
# M o d u l e _ t o _ i r p #
|
||||||
# ~#~#~#~#~#~#~#~#~#~#~#~#~ #
|
# ~#~#~#~#~#~#~#~#~#~#~#~#~ #
|
||||||
|
|
||||||
d_binaries = get_dict_binaries(l_all_module, mode="development")
|
d_binaries = get_dict_binaries(l_all_module, mode="development")
|
||||||
l_module = d_binaries.keys()
|
l_module = list(d_binaries.keys())
|
||||||
|
|
||||||
|
|
||||||
# ~#~#~#~#~#~#~#~#~#~#~#~ #
|
# ~#~#~#~#~#~#~#~#~#~#~#~ #
|
||||||
|
@ -1,8 +1,8 @@
|
|||||||
#!/usr/bin/env python2
|
#!/usr/bin/env python3
|
||||||
# -*- coding: utf-8 -*-
|
# -*- coding: utf-8 -*-
|
||||||
|
|
||||||
import os, sys
|
import os, sys
|
||||||
import ConfigParser
|
import configparser
|
||||||
|
|
||||||
|
|
||||||
def get_l_option_section(config):
|
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
|
Return the flag compilation of a compile.cfg located in pwd_cfg
|
||||||
"""
|
"""
|
||||||
if not os.path.isfile(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)
|
sys.exit(1)
|
||||||
|
|
||||||
config = ConfigParser.ConfigParser()
|
config = configparser.ConfigParser(inline_comment_prefixes=(';','#'))
|
||||||
config.read(pwd_cfg)
|
config.read(pwd_cfg)
|
||||||
|
|
||||||
if flag_name == "FC" and config.getboolean("OPTION","CACHE"):
|
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:
|
for section in ["COMMON"] + l_option_section:
|
||||||
try:
|
try:
|
||||||
l.extend(config.get(section, flag_name).split())
|
l.extend(config.get(section, flag_name).split())
|
||||||
except ConfigParser.NoOptionError:
|
except configparser.NoOptionError:
|
||||||
pass
|
pass
|
||||||
|
|
||||||
return " ".join(l)
|
return " ".join(l)
|
||||||
@ -43,5 +43,5 @@ if __name__ == '__main__':
|
|||||||
qpackage_root = os.environ['QP_ROOT']
|
qpackage_root = os.environ['QP_ROOT']
|
||||||
pwd_cfg = os.path.join(qpackage_root, "config/ifort_gpi2.cfg")
|
pwd_cfg = os.path.join(qpackage_root, "config/ifort_gpi2.cfg")
|
||||||
|
|
||||||
print get_compilation_option(pwd_cfg, "FC")
|
print(get_compilation_option(pwd_cfg, "FC"))
|
||||||
print get_compilation_option(pwd_cfg, "FCFLAGS")
|
print(get_compilation_option(pwd_cfg, "FCFLAGS"))
|
||||||
|
@ -1,4 +1,4 @@
|
|||||||
#!/usr/bin/env python2
|
#!/usr/bin/env python3
|
||||||
# -*- coding: utf-8 -*-
|
# -*- coding: utf-8 -*-
|
||||||
"""
|
"""
|
||||||
Welcome to the ei_handler.
|
Welcome to the ei_handler.
|
||||||
@ -72,7 +72,7 @@ import sys
|
|||||||
import os
|
import os
|
||||||
import os.path
|
import os.path
|
||||||
|
|
||||||
import ConfigParser
|
import configparser
|
||||||
|
|
||||||
from collections import defaultdict
|
from collections import defaultdict
|
||||||
from collections import namedtuple
|
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 #
|
# L o a d _ C o n f i g #
|
||||||
# ~#~#~#~#~#~#~#~#~#~#~ #
|
# ~#~#~#~#~#~#~#~#~#~#~ #
|
||||||
|
|
||||||
config_file = ConfigParser.ConfigParser()
|
config_file = configparser.ConfigParser()
|
||||||
config_file.readfp(open(module_obj.path))
|
config_file.read_file(open(module_obj.path))
|
||||||
|
|
||||||
# ~#~#~#~#~#~#~#~#~ #
|
# ~#~#~#~#~#~#~#~#~ #
|
||||||
# F i l l _ d i c t #
|
# F i l l _ d i c t #
|
||||||
@ -229,7 +229,7 @@ def get_dict_config_file(module_obj):
|
|||||||
|
|
||||||
def error(o, p, c):
|
def error(o, p, c):
|
||||||
"o option ; p provider_name ;c module_obj.path"
|
"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():
|
for section in config_file.sections():
|
||||||
# pvd = provider
|
# pvd = provider
|
||||||
@ -245,13 +245,13 @@ def get_dict_config_file(module_obj):
|
|||||||
# Check if type is avalaible
|
# Check if type is avalaible
|
||||||
try:
|
try:
|
||||||
type_ = config_file.get(section, "type").strip()
|
type_ = config_file.get(section, "type").strip()
|
||||||
except ConfigParser.NoOptionError:
|
except configparser.NoOptionError:
|
||||||
error("type", pvd, module_obj.path)
|
error("type", pvd, module_obj.path)
|
||||||
sys.exit(1)
|
sys.exit(1)
|
||||||
|
|
||||||
if type_ not in type_dict:
|
if type_ not in type_dict:
|
||||||
print "{0} not avalaible. Choose in:".format(type_).strip()
|
print("{0} not avalaible. Choose in:".format(type_).strip())
|
||||||
print ", ".join(sorted([i for i in type_dict]))
|
print(", ".join(sorted([i for i in type_dict])))
|
||||||
sys.exit(1)
|
sys.exit(1)
|
||||||
else:
|
else:
|
||||||
d[pvd]["type"] = type_dict[type_]
|
d[pvd]["type"] = type_dict[type_]
|
||||||
@ -259,18 +259,18 @@ def get_dict_config_file(module_obj):
|
|||||||
# Fill the dict with REQUIRED information
|
# Fill the dict with REQUIRED information
|
||||||
try:
|
try:
|
||||||
d[pvd]["doc"] = config_file.get(section, "doc")
|
d[pvd]["doc"] = config_file.get(section, "doc")
|
||||||
except ConfigParser.NoOptionError:
|
except configparser.NoOptionError:
|
||||||
error("doc", pvd, module_obj.path)
|
error("doc", pvd, module_obj.path)
|
||||||
sys.exit(1)
|
sys.exit(1)
|
||||||
|
|
||||||
try:
|
try:
|
||||||
interface = [i.lower().strip() for i in config_file.get(section, "interface").split(",")]
|
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)
|
error("doc", pvd, module_obj.path)
|
||||||
sys.exit(1)
|
sys.exit(1)
|
||||||
else:
|
else:
|
||||||
if not any(i in ["ezfio", "provider", "ocaml"] for i in interface):
|
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)
|
sys.exit(1)
|
||||||
else:
|
else:
|
||||||
d[pvd]["interface"] = interface
|
d[pvd]["interface"] = interface
|
||||||
@ -279,7 +279,7 @@ def get_dict_config_file(module_obj):
|
|||||||
for option in l_info_optional:
|
for option in l_info_optional:
|
||||||
try:
|
try:
|
||||||
d[pvd][option] = config_file.get(section, option).lower()
|
d[pvd][option] = config_file.get(section, option).lower()
|
||||||
except ConfigParser.NoOptionError:
|
except configparser.NoOptionError:
|
||||||
if option in d_default:
|
if option in d_default:
|
||||||
d[pvd][option] = d_default[option]
|
d[pvd][option] = d_default[option]
|
||||||
|
|
||||||
@ -287,7 +287,7 @@ def get_dict_config_file(module_obj):
|
|||||||
|
|
||||||
try:
|
try:
|
||||||
default_raw = config_file.get(section, "default")
|
default_raw = config_file.get(section, "default")
|
||||||
except ConfigParser.NoOptionError:
|
except configparser.NoOptionError:
|
||||||
if "ocaml" in d[pvd]["interface"]:
|
if "ocaml" in d[pvd]["interface"]:
|
||||||
error("default", pvd, module_obj.path)
|
error("default", pvd, module_obj.path)
|
||||||
sys.exit(1)
|
sys.exit(1)
|
||||||
@ -322,7 +322,7 @@ def create_ezfio_provider(dict_ezfio_cfg):
|
|||||||
dict_code_provider = dict()
|
dict_code_provider = dict()
|
||||||
|
|
||||||
ez_p = EZFIO_Provider()
|
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"]:
|
if "provider" in dict_info["interface"]:
|
||||||
ez_p.set_type(dict_info['type'].fortran)
|
ez_p.set_type(dict_info['type'].fortran)
|
||||||
ez_p.set_name(provider_name)
|
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),
|
"! from file {0}/EZFIO.cfg".format(path_head),
|
||||||
"\n"]
|
"\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)
|
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):
|
def size_format_to_ezfio(size_raw):
|
||||||
"""
|
"""
|
||||||
If size_raw == "=" is a formula -> do nothing; return
|
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
|
(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)
|
size_raw = str(size_raw)
|
||||||
if size_raw.startswith('='):
|
if size_raw.startswith('='):
|
||||||
size_convert = size_raw.replace('.', '_')
|
size_convert = size_raw.replace('.', '_')
|
||||||
else:
|
else:
|
||||||
size_raw = provider_info["size"].translate(None, "()")
|
size_raw = provider_info["size"].translate(str.maketrans("","","()"))
|
||||||
size_raw = size_raw.replace('.', '_')
|
size_raw = size_raw.replace('.', '_')
|
||||||
|
|
||||||
a_size_raw = []
|
a_size_raw = []
|
||||||
for dim in size_raw.split(","):
|
for dim in size_raw.split(","):
|
||||||
try:
|
try:
|
||||||
(begin, end) = map(str.strip, dim.split(":"))
|
(begin, end) = list(map(str.strip, dim.split(":")))
|
||||||
except ValueError:
|
except ValueError:
|
||||||
a_size_raw.append(dim)
|
a_size_raw.append(dim)
|
||||||
else:
|
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_name = max([len(i) for i in dict_ezfio_cfg])
|
||||||
lenmax_type = max([len(i["type"].fortran)
|
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_name_format = create_format_string(lenmax_name + 2)
|
||||||
str_type_format = create_format_string(lenmax_type + 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
|
# 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):
|
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
|
raise TypeError
|
||||||
else:
|
else:
|
||||||
result = [l_ezfio_dir[0]]
|
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
|
# Get the value from dict
|
||||||
name_raw = provider_info["ezfio_name"].lower()
|
name_raw = provider_info["ezfio_name"].lower()
|
||||||
@ -532,7 +532,7 @@ def create_ocaml_input(dict_ezfio_cfg, module_lower):
|
|||||||
l_type = []
|
l_type = []
|
||||||
l_doc = []
|
l_doc = []
|
||||||
|
|
||||||
for k, v in dict_ezfio_cfg.iteritems():
|
for k, v in dict_ezfio_cfg.items():
|
||||||
if "ocaml" in v['interface']:
|
if "ocaml" in v['interface']:
|
||||||
l_ezfio_name.append(v['ezfio_name'])
|
l_ezfio_name.append(v['ezfio_name'])
|
||||||
l_type.append(v["type"])
|
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:
|
if 'default' not in d_val:
|
||||||
continue
|
continue
|
||||||
@ -655,7 +655,7 @@ def get_l_module_with_auto_generate_ocaml_lower():
|
|||||||
|
|
||||||
l_module_lower = []
|
l_module_lower = []
|
||||||
import re
|
import re
|
||||||
p = re.compile(ur'interface:.*ocaml')
|
p = re.compile(r'interface:.*ocaml')
|
||||||
|
|
||||||
for f in l_folder:
|
for f in l_folder:
|
||||||
path = "{0}/{1}/EZFIO.cfg".format(QP_SRC, f)
|
path = "{0}/{1}/EZFIO.cfg".format(QP_SRC, f)
|
||||||
@ -782,7 +782,7 @@ if __name__ == "__main__":
|
|||||||
#
|
#
|
||||||
if arguments["list_supported_types"]:
|
if arguments["list_supported_types"]:
|
||||||
for i in sorted(get_type_dict()):
|
for i in sorted(get_type_dict()):
|
||||||
print i
|
print(i)
|
||||||
sys.exit(0)
|
sys.exit(0)
|
||||||
|
|
||||||
if arguments["ocaml_global"]:
|
if arguments["ocaml_global"]:
|
||||||
|
@ -1,4 +1,4 @@
|
|||||||
#!/usr/bin/env python2
|
#!/usr/bin/env python3
|
||||||
"""
|
"""
|
||||||
This program generates all the
|
This program generates all the
|
||||||
OCaml templates needed by qp_edit
|
OCaml templates needed by qp_edit
|
||||||
@ -17,12 +17,12 @@ class EZFIO_ocaml(object):
|
|||||||
|
|
||||||
def __init__(self, **kwargs):
|
def __init__(self, **kwargs):
|
||||||
|
|
||||||
for k, v in kwargs.iteritems():
|
for k, v in kwargs.items():
|
||||||
|
|
||||||
try:
|
try:
|
||||||
exec "self.{0} = {1}".format(k, v)
|
exec("self.{0} = {1}".format(k, v))
|
||||||
except NameError:
|
except NameError:
|
||||||
exec "self.{0} = '{1}'".format(k, v)
|
exec("self.{0} = '{1}'".format(k, v))
|
||||||
|
|
||||||
@property
|
@property
|
||||||
def Ocaml_type(self):
|
def Ocaml_type(self):
|
||||||
@ -39,7 +39,7 @@ class EZFIO_ocaml(object):
|
|||||||
def check_if_init(self, l_arg, name):
|
def check_if_init(self, l_arg, name):
|
||||||
for i in l_arg:
|
for i in l_arg:
|
||||||
try:
|
try:
|
||||||
exec "self.{0}".format(i)
|
exec("self.{0}".format(i))
|
||||||
except AttributeError:
|
except AttributeError:
|
||||||
msg = "You need to provide a '{0}' for creating {1}"
|
msg = "You need to provide a '{0}' for creating {1}"
|
||||||
raise KeyError(msg.format(i, name))
|
raise KeyError(msg.format(i, name))
|
||||||
|
@ -1,4 +1,4 @@
|
|||||||
#!/usr/bin/env python2
|
#!/usr/bin/env python3
|
||||||
|
|
||||||
__author__ = "Applencourt PEP8"
|
__author__ = "Applencourt PEP8"
|
||||||
__date__ = "jeudi 26 mars 2015, 12:49:35 (UTC+0100)"
|
__date__ = "jeudi 26 mars 2015, 12:49:35 (UTC+0100)"
|
||||||
@ -88,7 +88,7 @@ END_PROVIDER
|
|||||||
def __init__(self):
|
def __init__(self):
|
||||||
self.values = "type doc name ezfio_dir ezfio_name write output".split()
|
self.values = "type doc name ezfio_dir ezfio_name write output".split()
|
||||||
for v in self.values:
|
for v in self.values:
|
||||||
exec "self.{0} = None".format(v)
|
exec("self.{0} = None".format(v))
|
||||||
|
|
||||||
def __repr__(self):
|
def __repr__(self):
|
||||||
self.set_write()
|
self.set_write()
|
||||||
@ -96,7 +96,7 @@ END_PROVIDER
|
|||||||
for v in self.values:
|
for v in self.values:
|
||||||
if not v:
|
if not v:
|
||||||
msg = "Error : %s is not set in EZFIO.cfg" % (v)
|
msg = "Error : %s is not set in EZFIO.cfg" % (v)
|
||||||
print >>sys.stderr, msg
|
print(msg, file=sys.stderr)
|
||||||
sys.exit(1)
|
sys.exit(1)
|
||||||
if "size" not in self.__dict__:
|
if "size" not in self.__dict__:
|
||||||
self.__dict__["size"] = ""
|
self.__dict__["size"] = ""
|
||||||
@ -167,7 +167,7 @@ def test_module():
|
|||||||
T.set_ezfio_dir("Hartree_Fock")
|
T.set_ezfio_dir("Hartree_Fock")
|
||||||
T.set_ezfio_name("thresh_SCF")
|
T.set_ezfio_name("thresh_SCF")
|
||||||
T.set_output("output_Hartree_Fock")
|
T.set_output("output_Hartree_Fock")
|
||||||
print T
|
print(T)
|
||||||
|
|
||||||
if __name__ == '__main__':
|
if __name__ == '__main__':
|
||||||
test_module()
|
test_module()
|
||||||
|
@ -1,4 +1,4 @@
|
|||||||
#!/usr/bin/env python2
|
#!/usr/bin/env python3
|
||||||
|
|
||||||
import os
|
import os
|
||||||
|
|
||||||
@ -105,7 +105,6 @@ class H_apply(object):
|
|||||||
s["do_mono_excitations"] = d[do_mono_exc]
|
s["do_mono_excitations"] = d[do_mono_exc]
|
||||||
s["do_double_excitations"] = d[do_double_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["keys_work"] += "call fill_H_apply_buffer_no_selection(key_idx,keys_out,N_int,iproc)"
|
||||||
|
|
||||||
s["filter_integrals"] = "array_pairs = .True."
|
s["filter_integrals"] = "array_pairs = .True."
|
||||||
if SingleRef:
|
if SingleRef:
|
||||||
s["filter_integrals"] = """
|
s["filter_integrals"] = """
|
||||||
@ -156,7 +155,7 @@ class H_apply(object):
|
|||||||
|
|
||||||
def __repr__(self):
|
def __repr__(self):
|
||||||
buffer = self.template
|
buffer = self.template
|
||||||
for key,value in self.data.items():
|
for key,value in list(self.data.items()):
|
||||||
buffer = buffer.replace('$'+key, value)
|
buffer = buffer.replace('$'+key, value)
|
||||||
return buffer
|
return buffer
|
||||||
|
|
||||||
|
@ -1,4 +1,4 @@
|
|||||||
#!/usr/bin/env python2
|
#!/usr/bin/env python3
|
||||||
|
|
||||||
import random
|
import random
|
||||||
|
|
||||||
@ -131,8 +131,8 @@ _ __ `/___ __ \__ ___/__ __ \
|
|||||||
|
|
||||||
""" ]
|
""" ]
|
||||||
|
|
||||||
print random.choice(hello)
|
print(random.choice(hello))
|
||||||
print "\n -- Quantum Package Shell --\n"
|
print("\n -- Quantum Package Shell --\n")
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
@ -1,4 +1,4 @@
|
|||||||
#!/usr/bin/env python2
|
#!/usr/bin/env python3
|
||||||
# -*- coding: utf-8 -*-
|
# -*- coding: utf-8 -*-
|
||||||
"""
|
"""
|
||||||
Module utilitary
|
Module utilitary
|
||||||
@ -25,7 +25,7 @@ try:
|
|||||||
from docopt import docopt
|
from docopt import docopt
|
||||||
from qp_path import QP_SRC, QP_ROOT, QP_PLUGINS, QP_EZFIO
|
from qp_path import QP_SRC, QP_ROOT, QP_PLUGINS, QP_EZFIO
|
||||||
except ImportError:
|
except ImportError:
|
||||||
print "source .quantum_package.rc"
|
print("source .quantum_package.rc")
|
||||||
raise
|
raise
|
||||||
|
|
||||||
|
|
||||||
@ -50,6 +50,7 @@ def get_binaries(path_module):
|
|||||||
stdout=subprocess.PIPE,
|
stdout=subprocess.PIPE,
|
||||||
stderr=subprocess.PIPE)
|
stderr=subprocess.PIPE)
|
||||||
stdout, stderr = process.communicate()
|
stdout, stderr = process.communicate()
|
||||||
|
stdout = stdout.decode()
|
||||||
except OSError:
|
except OSError:
|
||||||
return []
|
return []
|
||||||
else:
|
else:
|
||||||
@ -106,9 +107,9 @@ def get_l_module_descendant(d_child, l_module):
|
|||||||
try:
|
try:
|
||||||
l.extend(get_l_module_descendant(d_child, d_child[module]))
|
l.extend(get_l_module_descendant(d_child, d_child[module]))
|
||||||
except KeyError:
|
except KeyError:
|
||||||
print >> sys.stderr, "Error: "
|
print("Error: ", file=sys.stderr)
|
||||||
print >> sys.stderr, "`{0}` is not a submodule".format(module)
|
print("`{0}` is not a submodule".format(module), file=sys.stderr)
|
||||||
print >> sys.stderr, "Check the typo (spelling, case, '/', etc.) "
|
print("Check the typo (spelling, case, '/', etc.) ", file=sys.stderr)
|
||||||
sys.exit(1)
|
sys.exit(1)
|
||||||
|
|
||||||
return list(set(l))
|
return list(set(l))
|
||||||
@ -120,7 +121,7 @@ class ModuleHandler():
|
|||||||
|
|
||||||
@property
|
@property
|
||||||
def l_module(self):
|
def l_module(self):
|
||||||
return self.dict_child.keys()
|
return list(self.dict_child.keys())
|
||||||
|
|
||||||
@property
|
@property
|
||||||
def dict_parent(self):
|
def dict_parent(self):
|
||||||
@ -132,7 +133,7 @@ class ModuleHandler():
|
|||||||
d = {}
|
d = {}
|
||||||
|
|
||||||
for module_name in d_child:
|
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]]
|
if module_name in d_child[i]]
|
||||||
|
|
||||||
return d
|
return d
|
||||||
@ -151,8 +152,8 @@ class ModuleHandler():
|
|||||||
d[module_name] = get_l_module_descendant(d_child,
|
d[module_name] = get_l_module_descendant(d_child,
|
||||||
d_child[module_name])
|
d_child[module_name])
|
||||||
except KeyError:
|
except KeyError:
|
||||||
print "Check NEED for {0}".format(
|
print("Check NEED for {0}".format(
|
||||||
module_name)
|
module_name))
|
||||||
sys.exit(1)
|
sys.exit(1)
|
||||||
|
|
||||||
return d
|
return d
|
||||||
@ -185,7 +186,7 @@ class ModuleHandler():
|
|||||||
for e in d_desc[module]:
|
for e in d_desc[module]:
|
||||||
d[e] = 1
|
d[e] = 1
|
||||||
|
|
||||||
return d.keys()
|
return list(d.keys())
|
||||||
|
|
||||||
def l_reduce_tree(self, l_module):
|
def l_reduce_tree(self, l_module):
|
||||||
"""For a list of module in input return only the root"""
|
"""For a list of module in input return only the root"""
|
||||||
@ -218,8 +219,8 @@ if __name__ == '__main__':
|
|||||||
|
|
||||||
for module in l_module:
|
for module in l_module:
|
||||||
if not is_module(module):
|
if not is_module(module):
|
||||||
print "{0} is not a valid module. Abort".format(module)
|
print("{0} is not a valid module. Abort".format(module))
|
||||||
print "No NEED in it"
|
print("No NEED in it")
|
||||||
sys.exit(1)
|
sys.exit(1)
|
||||||
|
|
||||||
m = ModuleHandler()
|
m = ModuleHandler()
|
||||||
@ -227,7 +228,7 @@ if __name__ == '__main__':
|
|||||||
if arguments['print_descendant']:
|
if arguments['print_descendant']:
|
||||||
|
|
||||||
for module in l_module:
|
for module in l_module:
|
||||||
print " ".join(sorted(m.l_descendant_unique([module])))
|
print(" ".join(sorted(m.l_descendant_unique([module]))))
|
||||||
|
|
||||||
if arguments["clean"]:
|
if arguments["clean"]:
|
||||||
|
|
||||||
|
@ -1,4 +1,4 @@
|
|||||||
#!/usr/bin/env python2
|
#!/usr/bin/env python3
|
||||||
|
|
||||||
import os
|
import os
|
||||||
from qp_path import QP_SRC
|
from qp_path import QP_SRC
|
||||||
@ -7,7 +7,7 @@ Pert_dir = os.path.join(QP_SRC,"perturbation")
|
|||||||
|
|
||||||
perturbations = []
|
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)
|
filename = os.path.join(Pert_dir,filename)
|
||||||
file = open(filename,'r')
|
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__':
|
if __name__ == '__main__':
|
||||||
print 'Perturbations:'
|
print('Perturbations:')
|
||||||
for k in perturbations:
|
for k in perturbations:
|
||||||
print '* ', k
|
print('* ', k)
|
||||||
|
@ -1,7 +1,7 @@
|
|||||||
#!/usr/bin/env python2
|
#!/usr/bin/env python3
|
||||||
# -*- coding: utf-8 -*-
|
# -*- coding: utf-8 -*-
|
||||||
|
|
||||||
import urllib
|
import urllib.request, urllib.parse, urllib.error
|
||||||
import sys
|
import sys
|
||||||
from bs4 import BeautifulSoup
|
from bs4 import BeautifulSoup
|
||||||
|
|
||||||
@ -35,11 +35,11 @@ def clean_up(text):
|
|||||||
return False
|
return False
|
||||||
else:
|
else:
|
||||||
return y[0] in irred
|
return y[0] in irred
|
||||||
data = filter(f,data)[:len(irred)]
|
data = list(filter(f,data))[:len(irred)]
|
||||||
for line in data:
|
for line in data:
|
||||||
s = line.replace('*','').split()
|
s = line.replace('*','').split()
|
||||||
l = irred[s[0]]
|
l = irred[s[0]]
|
||||||
data[l] = map(float,s[1:len(irred)+1])
|
data[l] = list(map(float,s[1:len(irred)+1]))
|
||||||
|
|
||||||
d = {}
|
d = {}
|
||||||
e = {}
|
e = {}
|
||||||
@ -48,23 +48,23 @@ def clean_up(text):
|
|||||||
for k in sop:
|
for k in sop:
|
||||||
e[sop[k]] = k
|
e[sop[k]] = k
|
||||||
n = len(irred)
|
n = len(irred)
|
||||||
print "Group\t", group, "\nn\t", n
|
print("Group\t", group, "\nn\t", n)
|
||||||
print "\n \tIrred \tOperation"
|
print("\n \tIrred \tOperation")
|
||||||
for i in range(n):
|
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):
|
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):
|
for i in range(n):
|
||||||
print "\n%4d "%(i+1),
|
print("\n%4d "%(i+1), end=' ')
|
||||||
for j in range(n):
|
for j in range(n):
|
||||||
print "%8.5f "%(data[i][j]),
|
print("%8.5f "%(data[i][j]), end=' ')
|
||||||
print "\n"
|
print("\n")
|
||||||
|
|
||||||
def main():
|
def main():
|
||||||
for group in sys.argv[1:]:
|
for group in sys.argv[1:]:
|
||||||
f = urllib.urlopen(address%(group))
|
f = urllib.request.urlopen(address%(group))
|
||||||
html = f.read().split('\n',1)[1]
|
html = f.read().split('\n',1)[1]
|
||||||
text = clean_up(html)
|
text = clean_up(html)
|
||||||
|
|
||||||
|
@ -1,4 +1,4 @@
|
|||||||
#!/usr/bin/env python2
|
#!/usr/bin/env python3
|
||||||
|
|
||||||
BIT_KIND_SIZE=64
|
BIT_KIND_SIZE=64
|
||||||
|
|
||||||
|
@ -1,13 +1,14 @@
|
|||||||
#!/usr/bin/env python2
|
#!/usr/bin/env python3
|
||||||
# -*- coding: utf-8 -*-
|
# -*- coding: utf-8 -*-
|
||||||
|
|
||||||
|
|
||||||
import os
|
import os
|
||||||
import sys
|
import sys
|
||||||
|
|
||||||
try:
|
try:
|
||||||
QP_ROOT = os.environ['QP_ROOT']
|
QP_ROOT = os.environ['QP_ROOT']
|
||||||
except:
|
except:
|
||||||
print "source quantum_package.rc"
|
print("source quantum_package.rc")
|
||||||
sys.exit(1)
|
sys.exit(1)
|
||||||
else:
|
else:
|
||||||
QP_EZFIO = os.environ["QP_EZFIO"]
|
QP_EZFIO = os.environ["QP_EZFIO"]
|
||||||
|
@ -108,6 +108,7 @@ subroutine run_cipsi
|
|||||||
n_det_before = N_det
|
n_det_before = N_det
|
||||||
to_select = int(sqrt(dble(N_states))*dble(N_det)*selection_factor)
|
to_select = int(sqrt(dble(N_states))*dble(N_det)*selection_factor)
|
||||||
to_select = max(N_states_diag, to_select)
|
to_select = max(N_states_diag, to_select)
|
||||||
|
to_select = max(to_select,1)
|
||||||
call ZMQ_selection(to_select, pt2, variance, norm)
|
call ZMQ_selection(to_select, pt2, variance, norm)
|
||||||
|
|
||||||
PROVIDE psi_coef
|
PROVIDE psi_coef
|
||||||
|
@ -22,8 +22,6 @@ BEGIN_PROVIDER [ double precision, pt2_E0_denominator, (N_states) ]
|
|||||||
enddo
|
enddo
|
||||||
else if (h0_type == "Barycentric") then
|
else if (h0_type == "Barycentric") then
|
||||||
pt2_E0_denominator(1:N_states) = barycentric_electronic_energy(1:N_states)
|
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
|
else if (h0_type == "SOP") then
|
||||||
pt2_E0_denominator(1:N_states) = psi_energy(1:N_states)
|
pt2_E0_denominator(1:N_states) = psi_energy(1:N_states)
|
||||||
else
|
else
|
||||||
|
@ -783,6 +783,8 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
|
|||||||
norm(istate) = norm(istate) + coef * coef
|
norm(istate) = norm(istate) + coef * coef
|
||||||
|
|
||||||
!!!DEBUG
|
!!!DEBUG
|
||||||
|
! pt2(istate) = pt2(istate) - e_pert + alpha_h_psi**2/delta_E
|
||||||
|
!
|
||||||
! integer :: k
|
! integer :: k
|
||||||
! double precision :: alpha_h_psi_2,hij
|
! double precision :: alpha_h_psi_2,hij
|
||||||
! alpha_h_psi_2 = 0.d0
|
! alpha_h_psi_2 = 0.d0
|
||||||
|
@ -64,7 +64,7 @@ function run() {
|
|||||||
|
|
||||||
@test "SO" { # 1.9667s 2.91234s
|
@test "SO" { # 1.9667s 2.91234s
|
||||||
[[ -n $TRAVIS ]] && skip
|
[[ -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
|
@test "OH" { # 2.201s 2.65573s
|
||||||
|
@ -1,14 +1,14 @@
|
|||||||
! Generates subroutine H_apply_cis
|
! Generates subroutine H_apply_cis
|
||||||
! --------------------------------
|
! --------------------------------
|
||||||
|
|
||||||
BEGIN_SHELL [ /usr/bin/env python2 ]
|
BEGIN_SHELL [ /usr/bin/env python3 ]
|
||||||
from generate_h_apply import H_apply
|
from generate_h_apply import H_apply
|
||||||
H = H_apply("cis",do_double_exc=False)
|
H = H_apply("cis",do_double_exc=False)
|
||||||
print H
|
print(H)
|
||||||
|
|
||||||
H = H_apply("cis_sym",do_double_exc=False)
|
H = H_apply("cis_sym",do_double_exc=False)
|
||||||
H.filter_only_connected_to_hf()
|
H.filter_only_connected_to_hf()
|
||||||
print H
|
print(H)
|
||||||
|
|
||||||
END_SHELL
|
END_SHELL
|
||||||
|
|
||||||
|
@ -1,13 +1,13 @@
|
|||||||
! Generates subroutine H_apply_cisd
|
! Generates subroutine H_apply_cisd
|
||||||
! ----------------------------------
|
! ----------------------------------
|
||||||
|
|
||||||
BEGIN_SHELL [ /usr/bin/env python2 ]
|
BEGIN_SHELL [ /usr/bin/env python3 ]
|
||||||
from generate_h_apply import H_apply
|
from generate_h_apply import H_apply
|
||||||
H = H_apply("cisd",do_double_exc=True)
|
H = H_apply("cisd",do_double_exc=True)
|
||||||
print H
|
print(H)
|
||||||
|
|
||||||
H = H_apply("cisd_sym",do_double_exc=True)
|
H = H_apply("cisd_sym",do_double_exc=True)
|
||||||
H.filter_only_connected_to_hf()
|
H.filter_only_connected_to_hf()
|
||||||
print H
|
print(H)
|
||||||
END_SHELL
|
END_SHELL
|
||||||
|
|
||||||
|
@ -163,7 +163,7 @@ END_PROVIDER
|
|||||||
print*,'!!!!!!!! WARNING !!!!!!!!!'
|
print*,'!!!!!!!! WARNING !!!!!!!!!'
|
||||||
print*,' Within the ',N_det,'determinants selected'
|
print*,' Within the ',N_det,'determinants selected'
|
||||||
print*,' and the ',N_states_diag,'states requested'
|
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*,' We will then set the first N_states eigenvectors of the H matrix'
|
||||||
print*,' as the CI_eigenvectors'
|
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'
|
print*,' You should consider more states and maybe ask for s2_eig to be .True. or just enlarge the CI space'
|
||||||
|
@ -12,14 +12,12 @@ default: 0.5
|
|||||||
|
|
||||||
[no_core_density]
|
[no_core_density]
|
||||||
type: character*(32)
|
type: character*(32)
|
||||||
doc: Type of density
|
doc: Type of density. If [no_core_dm] then all elements of the density matrix involving at least one orbital set as core are set to zero
|
||||||
doc: if [no_core_dm] then all elements of the density matrix involving at least one orbital set as core are set to zero
|
|
||||||
interface: ezfio, provider, ocaml
|
interface: ezfio, provider, ocaml
|
||||||
default: full_density
|
default: full_density
|
||||||
|
|
||||||
[normalize_dm]
|
[normalize_dm]
|
||||||
type: logical
|
type: logical
|
||||||
doc: Type of density
|
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
|
||||||
doc: 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
|
interface: ezfio, provider, ocaml
|
||||||
default: True
|
default: True
|
||||||
|
@ -76,7 +76,6 @@ type: integer
|
|||||||
interface: ezfio
|
interface: ezfio
|
||||||
doc: Number of determinants to print in qp_edit
|
doc: Number of determinants to print in qp_edit
|
||||||
type: integer
|
type: integer
|
||||||
interface: ezfio
|
|
||||||
|
|
||||||
[psi_coef]
|
[psi_coef]
|
||||||
interface: ezfio
|
interface: ezfio
|
||||||
|
@ -342,139 +342,3 @@ subroutine fill_H_apply_buffer_no_selection(n_selected,det_buffer,Nint,iproc)
|
|||||||
call omp_unset_lock(H_apply_buffer_lock(1,iproc))
|
call omp_unset_lock(H_apply_buffer_lock(1,iproc))
|
||||||
end
|
end
|
||||||
|
|
||||||
subroutine push_pt2(zmq_socket_push,pt2,norm_pert,H_pert_diag,i_generator,N_st,task_id)
|
|
||||||
use f77_zmq
|
|
||||||
implicit none
|
|
||||||
BEGIN_DOC
|
|
||||||
! Push |PT2| calculation to the collector
|
|
||||||
END_DOC
|
|
||||||
integer(ZMQ_PTR), intent(in) :: zmq_socket_push
|
|
||||||
integer, intent(in) :: N_st, i_generator
|
|
||||||
double precision, intent(in) :: pt2(N_st), norm_pert(N_st), H_pert_diag(N_st)
|
|
||||||
integer, intent(in) :: task_id
|
|
||||||
integer :: rc
|
|
||||||
|
|
||||||
rc = f77_zmq_send( zmq_socket_push, 1, 4, ZMQ_SNDMORE)
|
|
||||||
if (rc /= 4) then
|
|
||||||
print *, irp_here, 'f77_zmq_send( zmq_socket_push, 1, 4, ZMQ_SNDMORE)'
|
|
||||||
stop 'error'
|
|
||||||
endif
|
|
||||||
|
|
||||||
rc = f77_zmq_send( zmq_socket_push, pt2, 8*N_st, ZMQ_SNDMORE)
|
|
||||||
if (rc /= 8*N_st) then
|
|
||||||
print *, irp_here, 'f77_zmq_send( zmq_socket_push, pt2, 8*N_st, ZMQ_SNDMORE)'
|
|
||||||
stop 'error'
|
|
||||||
endif
|
|
||||||
|
|
||||||
rc = f77_zmq_send( zmq_socket_push, norm_pert, 8*N_st, ZMQ_SNDMORE)
|
|
||||||
if (rc /= 8*N_st) then
|
|
||||||
print *, irp_here, 'f77_zmq_send( zmq_socket_push, norm_pert, 8*N_st, ZMQ_SNDMORE)'
|
|
||||||
stop 'error'
|
|
||||||
endif
|
|
||||||
|
|
||||||
rc = f77_zmq_send( zmq_socket_push, H_pert_diag, 8*N_st, ZMQ_SNDMORE)
|
|
||||||
if (rc /= 8*N_st) then
|
|
||||||
print *, irp_here, 'f77_zmq_send( zmq_socket_push, H_pert_diag, 8*N_st, ZMQ_SNDMORE)'
|
|
||||||
stop 'error'
|
|
||||||
endif
|
|
||||||
|
|
||||||
rc = f77_zmq_send( zmq_socket_push, i_generator, 4, ZMQ_SNDMORE)
|
|
||||||
if (rc /= 4) then
|
|
||||||
print *, irp_here, 'f77_zmq_send( zmq_socket_push, i_generator, 4, 0)'
|
|
||||||
stop 'error'
|
|
||||||
endif
|
|
||||||
|
|
||||||
rc = f77_zmq_send( zmq_socket_push, task_id, 4, 0)
|
|
||||||
if (rc /= 4) then
|
|
||||||
print *, irp_here, 'f77_zmq_send( zmq_socket_push, task_id, 4, 0)'
|
|
||||||
stop 'error'
|
|
||||||
endif
|
|
||||||
|
|
||||||
! Activate if zmq_socket_push is a REQ
|
|
||||||
IRP_IF ZMQ_PUSH
|
|
||||||
IRP_ELSE
|
|
||||||
integer :: idummy
|
|
||||||
rc = f77_zmq_recv( zmq_socket_push, idummy, 4, 0)
|
|
||||||
if (rc /= 4) then
|
|
||||||
print *, irp_here, 'f77_zmq_send( zmq_socket_push, idummy, 4, 0)'
|
|
||||||
stop 'error'
|
|
||||||
endif
|
|
||||||
IRP_ENDIF
|
|
||||||
|
|
||||||
end
|
|
||||||
|
|
||||||
subroutine pull_pt2(zmq_socket_pull,pt2,norm_pert,H_pert_diag,i_generator,N_st,n,task_id)
|
|
||||||
use f77_zmq
|
|
||||||
implicit none
|
|
||||||
BEGIN_DOC
|
|
||||||
! Pull |PT2| calculation in the collector
|
|
||||||
END_DOC
|
|
||||||
integer(ZMQ_PTR), intent(in) :: zmq_socket_pull
|
|
||||||
integer, intent(in) :: N_st
|
|
||||||
double precision, intent(out) :: pt2(N_st), norm_pert(N_st), H_pert_diag(N_st)
|
|
||||||
integer, intent(out) :: task_id
|
|
||||||
integer, intent(out) :: n, i_generator
|
|
||||||
integer :: rc
|
|
||||||
|
|
||||||
n=0
|
|
||||||
rc = f77_zmq_recv( zmq_socket_pull, n, 4, 0)
|
|
||||||
if (rc == -1) then
|
|
||||||
n=9
|
|
||||||
return
|
|
||||||
endif
|
|
||||||
if (rc /= 4) then
|
|
||||||
print *, irp_here, 'f77_zmq_recv( zmq_socket_pull, n, 4, 0)'
|
|
||||||
stop 'error'
|
|
||||||
endif
|
|
||||||
|
|
||||||
if (n > 0) then
|
|
||||||
|
|
||||||
rc = f77_zmq_recv( zmq_socket_pull, pt2(1), 8*N_st, 0)
|
|
||||||
if (rc /= 8*N_st) then
|
|
||||||
print *, ''
|
|
||||||
print *, ''
|
|
||||||
print *, ''
|
|
||||||
print *, irp_here, 'f77_zmq_recv( zmq_socket_pull, pt2(1) , 8*N_st, 0)'
|
|
||||||
print *, rc
|
|
||||||
stop 'error'
|
|
||||||
endif
|
|
||||||
|
|
||||||
rc = f77_zmq_recv( zmq_socket_pull, norm_pert(1), 8*N_st, 0)
|
|
||||||
if (rc /= 8*N_st) then
|
|
||||||
print *, irp_here, 'f77_zmq_recv( zmq_socket_pull, norm_pert(1,1), 8*N_st)'
|
|
||||||
stop 'error'
|
|
||||||
endif
|
|
||||||
|
|
||||||
rc = f77_zmq_recv( zmq_socket_pull, H_pert_diag(1), 8*N_st, 0)
|
|
||||||
if (rc /= 8*N_st) then
|
|
||||||
print *, irp_here, 'f77_zmq_recv( zmq_socket_pull, H_pert_diag(1,1), 8*N_st)'
|
|
||||||
stop 'error'
|
|
||||||
endif
|
|
||||||
|
|
||||||
rc = f77_zmq_recv( zmq_socket_pull, i_generator, 4, 0)
|
|
||||||
if (rc /= 4) then
|
|
||||||
print *, irp_here, 'f77_zmq_recv( zmq_socket_pull, i_generator, 4, 0)'
|
|
||||||
stop 'error'
|
|
||||||
endif
|
|
||||||
|
|
||||||
rc = f77_zmq_recv( zmq_socket_pull, task_id, 4, 0)
|
|
||||||
if (rc /= 4) then
|
|
||||||
print *, irp_here, 'f77_zmq_recv( zmq_socket_pull, task_id, 4, 0)'
|
|
||||||
stop 'error'
|
|
||||||
endif
|
|
||||||
|
|
||||||
endif
|
|
||||||
|
|
||||||
! Activate if zmq_socket_pull is a REP
|
|
||||||
IRP_IF ZMQ_PUSH
|
|
||||||
IRP_ELSE
|
|
||||||
rc = f77_zmq_send( zmq_socket_pull, 0, 4, 0)
|
|
||||||
if (rc /= 4) then
|
|
||||||
print *, irp_here, 'f77_zmq_send( zmq_socket_pull, 0, 4, 0)'
|
|
||||||
stop 'error'
|
|
||||||
endif
|
|
||||||
IRP_ENDIF
|
|
||||||
|
|
||||||
end
|
|
||||||
|
|
||||||
|
|
||||||
|
@ -1,289 +0,0 @@
|
|||||||
subroutine $subroutine($params_main)
|
|
||||||
implicit none
|
|
||||||
use omp_lib
|
|
||||||
use bitmasks
|
|
||||||
use f77_zmq
|
|
||||||
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 :file:`generate_h_apply` script.
|
|
||||||
END_DOC
|
|
||||||
|
|
||||||
$decls_main
|
|
||||||
|
|
||||||
integer :: i
|
|
||||||
integer :: i_generator
|
|
||||||
double precision :: wall_0, wall_1
|
|
||||||
integer(bit_kind), allocatable :: mask(:,:,:)
|
|
||||||
integer :: ispin, k
|
|
||||||
integer :: rc
|
|
||||||
character*(512) :: task
|
|
||||||
double precision, allocatable :: fock_diag_tmp(:,:)
|
|
||||||
|
|
||||||
$initialization
|
|
||||||
PROVIDE H_apply_buffer_allocated mo_two_e_integrals_in_map psi_det_generators psi_coef_generators
|
|
||||||
|
|
||||||
integer(ZMQ_PTR), external :: new_zmq_pair_socket
|
|
||||||
integer(ZMQ_PTR) :: zmq_socket_pair, zmq_socket_pull
|
|
||||||
|
|
||||||
integer(ZMQ_PTR) :: zmq_to_qp_run_socket
|
|
||||||
double precision, allocatable :: pt2_generators(:,:), norm_pert_generators(:,:)
|
|
||||||
double precision, allocatable :: H_pert_diag_generators(:,:)
|
|
||||||
double precision :: energy(N_st)
|
|
||||||
|
|
||||||
call new_parallel_job(zmq_to_qp_run_socket,zmq_socket_pull,'$subroutine')
|
|
||||||
zmq_socket_pair = new_zmq_pair_socket(.True.)
|
|
||||||
|
|
||||||
integer, external :: zmq_put_psi
|
|
||||||
integer, external :: zmq_put_N_det_generators
|
|
||||||
integer, external :: zmq_put_N_det_selectors
|
|
||||||
integer, external :: zmq_put_dvector
|
|
||||||
|
|
||||||
if (zmq_put_psi(zmq_to_qp_run_socket,1) == -1) then
|
|
||||||
stop 'Unable to put psi on ZMQ server'
|
|
||||||
endif
|
|
||||||
if (zmq_put_N_det_generators(zmq_to_qp_run_socket, 1) == -1) then
|
|
||||||
stop 'Unable to put N_det_generators on ZMQ server'
|
|
||||||
endif
|
|
||||||
if (zmq_put_N_det_selectors(zmq_to_qp_run_socket, 1) == -1) then
|
|
||||||
stop 'Unable to put N_det_selectors on ZMQ server'
|
|
||||||
endif
|
|
||||||
if (zmq_put_dvector(zmq_to_qp_run_socket,1,'energy',energy,size(energy)) == -1) then
|
|
||||||
stop 'Unable to put energy on ZMQ server'
|
|
||||||
endif
|
|
||||||
|
|
||||||
do i_generator=1,N_det_generators
|
|
||||||
$skip
|
|
||||||
write(task,*) i_generator
|
|
||||||
integer, external :: add_task_to_taskserver
|
|
||||||
if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task)) == -1) then
|
|
||||||
stop 'Unable to add task to taskserver'
|
|
||||||
endif
|
|
||||||
enddo
|
|
||||||
|
|
||||||
allocate ( pt2_generators(N_states,N_det_generators), &
|
|
||||||
norm_pert_generators(N_states,N_det_generators), &
|
|
||||||
H_pert_diag_generators(N_states,N_det_generators) )
|
|
||||||
|
|
||||||
PROVIDE nproc N_states
|
|
||||||
!$OMP PARALLEL DEFAULT(NONE) &
|
|
||||||
!$OMP PRIVATE(i) &
|
|
||||||
!$OMP SHARED(zmq_socket_pair,N_states, pt2_generators, norm_pert_generators, H_pert_diag_generators, n, task_id, i_generator,zmq_socket_pull) &
|
|
||||||
!$OMP num_threads(nproc+1)
|
|
||||||
i = omp_get_thread_num()
|
|
||||||
if (i == 0) then
|
|
||||||
call $subroutine_collector(zmq_socket_pull)
|
|
||||||
integer :: n, task_id
|
|
||||||
call pull_pt2(zmq_socket_pair, pt2_generators, norm_pert_generators, H_pert_diag_generators, i_generator, size(pt2_generators), n, task_id)
|
|
||||||
else
|
|
||||||
call $subroutine_slave_inproc(i)
|
|
||||||
endif
|
|
||||||
!$OMP END PARALLEL
|
|
||||||
|
|
||||||
|
|
||||||
call end_zmq_pair_socket(zmq_socket_pair)
|
|
||||||
call end_parallel_job(zmq_to_qp_run_socket,zmq_socket_pull,'$subroutine')
|
|
||||||
|
|
||||||
|
|
||||||
$copy_buffer
|
|
||||||
$generate_psi_guess
|
|
||||||
|
|
||||||
deallocate ( pt2_generators, norm_pert_generators, H_pert_diag_generators)
|
|
||||||
end
|
|
||||||
|
|
||||||
subroutine $subroutine_slave_tcp(iproc)
|
|
||||||
implicit none
|
|
||||||
integer, intent(in) :: iproc
|
|
||||||
BEGIN_DOC
|
|
||||||
! Computes a buffer over the network
|
|
||||||
END_DOC
|
|
||||||
call $subroutine_slave(0,iproc)
|
|
||||||
end
|
|
||||||
|
|
||||||
subroutine $subroutine_slave_inproc(iproc)
|
|
||||||
implicit none
|
|
||||||
integer, intent(in) :: iproc
|
|
||||||
BEGIN_DOC
|
|
||||||
! Computes a buffer using threads
|
|
||||||
END_DOC
|
|
||||||
call $subroutine_slave(1,iproc)
|
|
||||||
end
|
|
||||||
|
|
||||||
|
|
||||||
subroutine $subroutine_slave(thread, iproc)
|
|
||||||
implicit none
|
|
||||||
use omp_lib
|
|
||||||
use bitmasks
|
|
||||||
use f77_zmq
|
|
||||||
integer, intent(in) :: thread
|
|
||||||
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 :file:`generate_h_apply` script.
|
|
||||||
END_DOC
|
|
||||||
|
|
||||||
integer, intent(in) :: iproc
|
|
||||||
integer :: i_generator
|
|
||||||
double precision :: wall_0, wall_1
|
|
||||||
integer(bit_kind), allocatable :: mask(:,:,:)
|
|
||||||
integer :: ispin, k
|
|
||||||
double precision, allocatable :: fock_diag_tmp(:,:)
|
|
||||||
double precision, allocatable :: pt2(:), norm_pert(:), H_pert_diag(:)
|
|
||||||
|
|
||||||
integer :: worker_id, task_id, rc, N_st
|
|
||||||
character*(512) :: task
|
|
||||||
integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket
|
|
||||||
integer(ZMQ_PTR) :: zmq_to_qp_run_socket
|
|
||||||
integer(ZMQ_PTR),external :: new_zmq_push_socket
|
|
||||||
integer(ZMQ_PTR) :: zmq_socket_push
|
|
||||||
|
|
||||||
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
|
|
||||||
|
|
||||||
integer, external :: connect_to_taskserver
|
|
||||||
if (connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread) == -1) then
|
|
||||||
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
|
|
||||||
return
|
|
||||||
endif
|
|
||||||
|
|
||||||
zmq_socket_push = new_zmq_push_socket(thread)
|
|
||||||
|
|
||||||
N_st = N_states
|
|
||||||
allocate( pt2(N_st), norm_pert(N_st), H_pert_diag(N_st), &
|
|
||||||
mask(N_int,2,6), fock_diag_tmp(2,mo_num+1) )
|
|
||||||
|
|
||||||
do
|
|
||||||
integer, external :: get_task_from_taskserver
|
|
||||||
if (get_task_from_taskserver(zmq_to_qp_run_socket,worker_id, task_id, task) == -1) then
|
|
||||||
exit
|
|
||||||
endif
|
|
||||||
if (task_id == 0) exit
|
|
||||||
read(task,*) i_generator
|
|
||||||
|
|
||||||
! Compute diagonal of the Fock matrix
|
|
||||||
call build_fock_tmp(fock_diag_tmp,psi_det_generators(1,1,i_generator),N_int)
|
|
||||||
|
|
||||||
pt2 = 0.d0
|
|
||||||
norm_pert = 0.d0
|
|
||||||
H_pert_diag = 0.d0
|
|
||||||
|
|
||||||
! Create bit masks for holes and particles
|
|
||||||
do ispin=1,2
|
|
||||||
do k=1,N_int
|
|
||||||
mask(k,ispin,s_hole) = &
|
|
||||||
iand(generators_bitmask(k,ispin,s_hole,i_bitmask_gen), &
|
|
||||||
psi_det_generators(k,ispin,i_generator) )
|
|
||||||
mask(k,ispin,s_part) = &
|
|
||||||
iand(generators_bitmask(k,ispin,s_part,i_bitmask_gen), &
|
|
||||||
not(psi_det_generators(k,ispin,i_generator)) )
|
|
||||||
mask(k,ispin,d_hole1) = &
|
|
||||||
iand(generators_bitmask(k,ispin,d_hole1,i_bitmask_gen), &
|
|
||||||
psi_det_generators(k,ispin,i_generator) )
|
|
||||||
mask(k,ispin,d_part1) = &
|
|
||||||
iand(generators_bitmask(k,ispin,d_part1,i_bitmask_gen), &
|
|
||||||
not(psi_det_generators(k,ispin,i_generator)) )
|
|
||||||
mask(k,ispin,d_hole2) = &
|
|
||||||
iand(generators_bitmask(k,ispin,d_hole2,i_bitmask_gen), &
|
|
||||||
psi_det_generators(k,ispin,i_generator) )
|
|
||||||
mask(k,ispin,d_part2) = &
|
|
||||||
iand(generators_bitmask(k,ispin,d_part2,i_bitmask_gen), &
|
|
||||||
not (psi_det_generators(k,ispin,i_generator)) )
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
|
|
||||||
if($do_double_excitations)then
|
|
||||||
call $subroutine_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 $params_post)
|
|
||||||
endif
|
|
||||||
if($do_mono_excitations)then
|
|
||||||
call $subroutine_monoexc(psi_det_generators(1,1,i_generator), &
|
|
||||||
mask(1,1,s_hole ), mask(1,1,s_part ), &
|
|
||||||
fock_diag_tmp, i_generator, iproc $params_post)
|
|
||||||
endif
|
|
||||||
|
|
||||||
integer, external :: task_done_to_taskserver
|
|
||||||
if (task_done_to_taskserver(zmq_to_qp_run_socket, worker_id, task_id) == -1) then
|
|
||||||
print *, irp_here, ': Unable to send task_done'
|
|
||||||
endif
|
|
||||||
call push_pt2(zmq_socket_push,pt2,norm_pert,H_pert_diag,i_generator,N_st,task_id)
|
|
||||||
|
|
||||||
enddo
|
|
||||||
|
|
||||||
deallocate( mask, fock_diag_tmp, pt2, norm_pert, H_pert_diag )
|
|
||||||
|
|
||||||
|
|
||||||
integer, external :: disconnect_from_taskserver
|
|
||||||
if (disconnect_from_taskserver(zmq_to_qp_run_socket,worker_id) == -1) then
|
|
||||||
continue
|
|
||||||
endif
|
|
||||||
call end_zmq_push_socket(zmq_socket_push,thread)
|
|
||||||
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
|
|
||||||
|
|
||||||
end
|
|
||||||
|
|
||||||
subroutine $subroutine_collector(zmq_socket_pull)
|
|
||||||
use f77_zmq
|
|
||||||
implicit none
|
|
||||||
BEGIN_DOC
|
|
||||||
! Collects results from the selection in an array of generators
|
|
||||||
END_DOC
|
|
||||||
|
|
||||||
integer :: k, rc
|
|
||||||
|
|
||||||
integer(ZMQ_PTR), external :: new_zmq_pull_socket
|
|
||||||
integer(ZMQ_PTR), intent(in) :: zmq_socket_pull
|
|
||||||
integer*8 :: control, accu
|
|
||||||
integer :: n, more, task_id, i_generator
|
|
||||||
|
|
||||||
integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket
|
|
||||||
integer(ZMQ_PTR) :: zmq_to_qp_run_socket
|
|
||||||
|
|
||||||
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
|
|
||||||
|
|
||||||
double precision, allocatable :: pt2(:), norm_pert(:), H_pert_diag(:)
|
|
||||||
double precision, allocatable :: pt2_result(:,:), norm_pert_result(:,:), H_pert_diag_result(:,:)
|
|
||||||
allocate (pt2(N_states), norm_pert(N_states), H_pert_diag(N_states))
|
|
||||||
allocate (pt2_result(N_states,N_det_generators), norm_pert_result(N_states,N_det_generators), &
|
|
||||||
H_pert_diag_result(N_states,N_det_generators))
|
|
||||||
|
|
||||||
pt2_result = 0.d0
|
|
||||||
norm_pert_result = 0.d0
|
|
||||||
H_pert_diag_result = 0.d0
|
|
||||||
accu = 0_8
|
|
||||||
more = 1
|
|
||||||
do while (more == 1)
|
|
||||||
|
|
||||||
call pull_pt2(zmq_socket_pull, pt2, norm_pert, H_pert_diag, i_generator, N_states, n, task_id)
|
|
||||||
if (n > 0) then
|
|
||||||
do k=1,N_states
|
|
||||||
pt2_result(k,i_generator) = pt2(k)
|
|
||||||
norm_pert_result(k,i_generator) = norm_pert(k)
|
|
||||||
H_pert_diag_result(k,i_generator) = H_pert_diag(k)
|
|
||||||
enddo
|
|
||||||
accu = accu + 1_8
|
|
||||||
integer, external :: zmq_delete_task
|
|
||||||
if (zmq_delete_task(zmq_to_qp_run_socket,zmq_socket_pull,task_id,more) == -1) then
|
|
||||||
stop 'Unable to delete task'
|
|
||||||
endif
|
|
||||||
endif
|
|
||||||
|
|
||||||
enddo
|
|
||||||
|
|
||||||
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
|
|
||||||
|
|
||||||
|
|
||||||
integer(ZMQ_PTR), external :: new_zmq_pair_socket
|
|
||||||
integer(ZMQ_PTR) :: socket_result
|
|
||||||
|
|
||||||
socket_result = new_zmq_pair_socket(.False.)
|
|
||||||
|
|
||||||
call push_pt2(socket_result, pt2_result, norm_pert_result, H_pert_diag_result, i_generator, &
|
|
||||||
N_states*N_det_generators,0)
|
|
||||||
|
|
||||||
deallocate (pt2, norm_pert, H_pert_diag, pt2_result, norm_pert_result, H_pert_diag_result)
|
|
||||||
|
|
||||||
call end_zmq_pair_socket(socket_result)
|
|
||||||
|
|
||||||
end
|
|
||||||
|
|
||||||
|
|
@ -424,7 +424,7 @@ BEGIN_PROVIDER [ double precision, weight_occ_pattern_average, (N_occ_pattern) ]
|
|||||||
enddo
|
enddo
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
BEGIN_PROVIDER [ double precision, psi_occ_pattern_sorted, (N_int,2,N_occ_pattern) ]
|
BEGIN_PROVIDER [ integer(bit_kind), psi_occ_pattern_sorted, (N_int,2,N_occ_pattern) ]
|
||||||
&BEGIN_PROVIDER [ double precision, weight_occ_pattern_average_sorted, (N_occ_pattern) ]
|
&BEGIN_PROVIDER [ double precision, weight_occ_pattern_average_sorted, (N_occ_pattern) ]
|
||||||
&BEGIN_PROVIDER [ integer, psi_occ_pattern_sorted_order, (N_occ_pattern) ]
|
&BEGIN_PROVIDER [ integer, psi_occ_pattern_sorted_order, (N_occ_pattern) ]
|
||||||
&BEGIN_PROVIDER [ integer, psi_occ_pattern_sorted_order_reverse, (N_occ_pattern) ]
|
&BEGIN_PROVIDER [ integer, psi_occ_pattern_sorted_order_reverse, (N_occ_pattern) ]
|
||||||
|
@ -4,7 +4,7 @@ BEGIN_PROVIDER [double precision, energy_x, (N_states)]
|
|||||||
! correlation energies general providers.
|
! correlation energies general providers.
|
||||||
END_DOC
|
END_DOC
|
||||||
|
|
||||||
BEGIN_SHELL [ /usr/bin/env python2 ]
|
BEGIN_SHELL [ /usr/bin/env python3 ]
|
||||||
import os
|
import os
|
||||||
import glob
|
import glob
|
||||||
from qp_path import QP_SRC
|
from qp_path import QP_SRC
|
||||||
@ -13,16 +13,16 @@ os.chdir(funcdir)
|
|||||||
functionals = map(lambda x : x.replace(".irp.f",""), glob.glob("*.irp.f"))
|
functionals = map(lambda x : x.replace(".irp.f",""), glob.glob("*.irp.f"))
|
||||||
prefix = ""
|
prefix = ""
|
||||||
for f in functionals:
|
for f in functionals:
|
||||||
print """
|
print("""
|
||||||
%sif (trim(exchange_functional) == '%s') then
|
%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 "
|
prefix = "else "
|
||||||
print """
|
print("""
|
||||||
else
|
else
|
||||||
print *, 'exchange functional required does not exist ...'
|
print *, 'exchange functional required does not exist ...'
|
||||||
print *, 'exchange_functional ',exchange_functional
|
print *, 'exchange_functional ',exchange_functional
|
||||||
stop"""
|
stop""")
|
||||||
print "endif"
|
print("endif")
|
||||||
|
|
||||||
END_SHELL
|
END_SHELL
|
||||||
|
|
||||||
@ -38,7 +38,7 @@ print "endif"
|
|||||||
! correlation and exchange energies general providers.
|
! correlation and exchange energies general providers.
|
||||||
END_DOC
|
END_DOC
|
||||||
|
|
||||||
BEGIN_SHELL [ /usr/bin/env python2 ]
|
BEGIN_SHELL [ /usr/bin/env python3 ]
|
||||||
import os
|
import os
|
||||||
import glob
|
import glob
|
||||||
from qp_path import QP_SRC
|
from qp_path import QP_SRC
|
||||||
@ -47,17 +47,17 @@ os.chdir(funcdir)
|
|||||||
functionals = map(lambda x : x.replace(".irp.f",""), glob.glob("*.irp.f"))
|
functionals = map(lambda x : x.replace(".irp.f",""), glob.glob("*.irp.f"))
|
||||||
prefix = ""
|
prefix = ""
|
||||||
for f in functionals:
|
for f in functionals:
|
||||||
print """
|
print("""
|
||||||
%sif (trim(correlation_functional) == '%s') then
|
%sif (trim(correlation_functional) == '%s') then
|
||||||
energy_c = energy_c_%s"""%(prefix, f, f)
|
energy_c = energy_c_%s"""%(prefix, f, f) )
|
||||||
prefix = "else "
|
prefix = "else "
|
||||||
|
|
||||||
print """
|
print("""
|
||||||
else
|
else
|
||||||
print*, 'Correlation functional required does not exist ...'
|
print*, 'Correlation functional required does not exist ...'
|
||||||
print*,'correlation_functional ',correlation_functional
|
print*,'correlation_functional ',correlation_functional
|
||||||
stop"""
|
stop""")
|
||||||
print "endif"
|
print("endif")
|
||||||
|
|
||||||
END_SHELL
|
END_SHELL
|
||||||
|
|
||||||
|
@ -5,7 +5,7 @@
|
|||||||
! general providers for the alpha/beta exchange potentials on the AO basis
|
! general providers for the alpha/beta exchange potentials on the AO basis
|
||||||
END_DOC
|
END_DOC
|
||||||
|
|
||||||
BEGIN_SHELL [ /usr/bin/env python2 ]
|
BEGIN_SHELL [ /usr/bin/env python3 ]
|
||||||
import os
|
import os
|
||||||
import glob
|
import glob
|
||||||
from qp_path import QP_SRC
|
from qp_path import QP_SRC
|
||||||
@ -15,17 +15,17 @@ functionals = map(lambda x : x.replace(".irp.f",""), glob.glob("*.irp.f"))
|
|||||||
|
|
||||||
prefix = ""
|
prefix = ""
|
||||||
for f in functionals:
|
for f in functionals:
|
||||||
print """
|
print("""
|
||||||
%sif (trim(exchange_functional) == '%s') then
|
%sif (trim(exchange_functional) == '%s') then
|
||||||
potential_x_alpha_ao = ( 1.d0 - HF_exchange ) * potential_x_alpha_ao_%s
|
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 "
|
prefix = "else "
|
||||||
print """
|
print("""
|
||||||
else
|
else
|
||||||
print*, 'exchange functional required does not exist ...'
|
print*, 'exchange functional required does not exist ...'
|
||||||
print*,'exchange_functional ',exchange_functional
|
print*,'exchange_functional ',exchange_functional
|
||||||
stop"""
|
stop""")
|
||||||
print "endif"
|
print("endif")
|
||||||
|
|
||||||
END_SHELL
|
END_SHELL
|
||||||
|
|
||||||
@ -41,7 +41,7 @@ print "endif"
|
|||||||
! general providers for the alpha/beta correlation potentials on the AO basis
|
! general providers for the alpha/beta correlation potentials on the AO basis
|
||||||
END_DOC
|
END_DOC
|
||||||
|
|
||||||
BEGIN_SHELL [ /usr/bin/env python2 ]
|
BEGIN_SHELL [ /usr/bin/env python3 ]
|
||||||
import os
|
import os
|
||||||
import glob
|
import glob
|
||||||
from qp_path import QP_SRC
|
from qp_path import QP_SRC
|
||||||
@ -51,18 +51,18 @@ functionals = map(lambda x : x.replace(".irp.f",""), glob.glob("*.irp.f"))
|
|||||||
|
|
||||||
prefix = ""
|
prefix = ""
|
||||||
for f in functionals:
|
for f in functionals:
|
||||||
print """
|
print("""
|
||||||
%sif (trim(correlation_functional) == '%s') then
|
%sif (trim(correlation_functional) == '%s') then
|
||||||
potential_c_alpha_ao = potential_c_alpha_ao_%s
|
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 "
|
prefix = "else "
|
||||||
|
|
||||||
print """
|
print("""
|
||||||
else
|
else
|
||||||
print*, 'Correlation functional required does not exist ...'
|
print*, 'Correlation functional required does not exist ...'
|
||||||
print*,'correlation_functional ',correlation_functional
|
print*,'correlation_functional ',correlation_functional
|
||||||
stop"""
|
stop""" )
|
||||||
print "endif"
|
print("endif")
|
||||||
|
|
||||||
END_SHELL
|
END_SHELL
|
||||||
|
|
||||||
@ -200,7 +200,7 @@ print "endif"
|
|||||||
! general providers for the alpha/beta exchange/correlation potentials on the AO basis
|
! general providers for the alpha/beta exchange/correlation potentials on the AO basis
|
||||||
END_DOC
|
END_DOC
|
||||||
|
|
||||||
BEGIN_SHELL [ /usr/bin/env python2 ]
|
BEGIN_SHELL [ /usr/bin/env python3 ]
|
||||||
import os
|
import os
|
||||||
import glob
|
import glob
|
||||||
from qp_path import QP_SRC
|
from qp_path import QP_SRC
|
||||||
@ -210,17 +210,17 @@ functionals = map(lambda x : x.replace(".irp.f",""), glob.glob("*.irp.f"))
|
|||||||
|
|
||||||
prefix = ""
|
prefix = ""
|
||||||
for f in functionals:
|
for f in functionals:
|
||||||
print """
|
print("""
|
||||||
%sif (trim(exchange_functional) == '%s') then
|
%sif (trim(exchange_functional) == '%s') then
|
||||||
potential_xc_alpha_ao = potential_xc_alpha_ao_%s
|
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 "
|
prefix = "else "
|
||||||
print """
|
print("""
|
||||||
else
|
else
|
||||||
print*, 'exchange functional required does not exist ...'
|
print*, 'exchange functional required does not exist ...'
|
||||||
print*,'exchange_functional ',exchange_functional
|
print*,'exchange_functional ',exchange_functional
|
||||||
stop"""
|
stop""")
|
||||||
print "endif"
|
print("endif")
|
||||||
|
|
||||||
END_SHELL
|
END_SHELL
|
||||||
|
|
||||||
|
@ -1,4 +1,4 @@
|
|||||||
BEGIN_SHELL [ /usr/bin/env python2 ]
|
BEGIN_SHELL [ /usr/bin/env python3 ]
|
||||||
from perturbation import perturbations
|
from perturbation import perturbations
|
||||||
import os
|
import os
|
||||||
|
|
||||||
@ -8,6 +8,6 @@ template = file.read()
|
|||||||
file.close()
|
file.close()
|
||||||
|
|
||||||
for p in perturbations:
|
for p in perturbations:
|
||||||
print template.replace("$PERT",p)
|
print(template.replace("$PERT",p))
|
||||||
|
|
||||||
END_SHELL
|
END_SHELL
|
||||||
|
@ -1,4 +1,4 @@
|
|||||||
BEGIN_SHELL [ /usr/bin/env python2 ]
|
BEGIN_SHELL [ /usr/bin/env python3 ]
|
||||||
import perturbation
|
import perturbation
|
||||||
END_SHELL
|
END_SHELL
|
||||||
|
|
||||||
|
@ -7,11 +7,11 @@ BEGIN_PROVIDER [ double precision, eigenvectors_Fock_matrix_mo, (ao_num,mo_num)
|
|||||||
integer :: i,j
|
integer :: i,j
|
||||||
integer :: liwork, lwork, n, info
|
integer :: liwork, lwork, n, info
|
||||||
integer, allocatable :: iwork(:)
|
integer, allocatable :: iwork(:)
|
||||||
double precision, allocatable :: work(:), F(:,:), S(:,:)
|
double precision, allocatable :: work(:), F(:,:), F_save(:,:)
|
||||||
double precision, allocatable :: diag(:)
|
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) )
|
allocate (diag(mo_num) )
|
||||||
|
|
||||||
do j=1,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
|
lwork = -1
|
||||||
liwork = -1
|
liwork = -1
|
||||||
|
|
||||||
|
F_save = F
|
||||||
call dsyevd( 'V', 'U', mo_num, F, &
|
call dsyevd( 'V', 'U', mo_num, F, &
|
||||||
size(F,1), diag, work, lwork, iwork, liwork, info)
|
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
|
if (info /= 0) then
|
||||||
|
F = F_save
|
||||||
call dsyev( 'V', 'L', mo_num, F, &
|
call dsyev( 'V', 'L', mo_num, F, &
|
||||||
size(F,1), diag, work, lwork, info)
|
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, &
|
call dgemm('N','N',ao_num,mo_num,mo_num, 1.d0, &
|
||||||
mo_coef, size(mo_coef,1), F, size(F,1), &
|
mo_coef, size(mo_coef,1), F, size(F,1), &
|
||||||
0.d0, eigenvectors_Fock_matrix_mo, size(eigenvectors_Fock_matrix_mo,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
|
END_PROVIDER
|
||||||
|
@ -299,6 +299,7 @@ END_DOC
|
|||||||
Fock_matrix_AO_(i,j) = 0.d0
|
Fock_matrix_AO_(i,j) = 0.d0
|
||||||
enddo
|
enddo
|
||||||
do k=1,dim_DIIS
|
do k=1,dim_DIIS
|
||||||
|
if (dabs(X_vector_DIIS(k)) < 1.d-10) cycle
|
||||||
do i=1,ao_num
|
do i=1,ao_num
|
||||||
Fock_matrix_AO_(i,j) = Fock_matrix_AO_(i,j) + &
|
Fock_matrix_AO_(i,j) = Fock_matrix_AO_(i,j) + &
|
||||||
X_vector_DIIS(k)*Fock_matrix_DIIS(i,j,dim_DIIS-k+1)
|
X_vector_DIIS(k)*Fock_matrix_DIIS(i,j,dim_DIIS-k+1)
|
||||||
|
34
src/tools/print_energy.irp.f
Normal file
34
src/tools/print_energy.irp.f
Normal file
@ -0,0 +1,34 @@
|
|||||||
|
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
|
||||||
|
call run
|
||||||
|
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
|
29
src/tools/print_hamiltonian.irp.f
Normal file
29
src/tools/print_hamiltonian.irp.f
Normal file
@ -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
|
@ -1,4 +1,4 @@
|
|||||||
module f77_zmq
|
module f77_zmq
|
||||||
include 'f77_zmq.h'
|
include 'f77_zmq_free.h'
|
||||||
end module
|
end module
|
||||||
|
|
||||||
|
@ -1,11 +1,11 @@
|
|||||||
#!/usr/bin/env python2
|
#!/usr/bin/env python3
|
||||||
|
|
||||||
import sys
|
import sys
|
||||||
|
|
||||||
with open(sys.argv[1],'r') as f:
|
with open(sys.argv[1],'r') as f:
|
||||||
raw_data = f.read()
|
raw_data = f.read()
|
||||||
|
|
||||||
print "set -x"
|
print("set -x")
|
||||||
|
|
||||||
output = []
|
output = []
|
||||||
inside = False
|
inside = False
|
||||||
@ -25,9 +25,9 @@ for i in raw_data:
|
|||||||
level -= 1
|
level -= 1
|
||||||
output.append(new_i)
|
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)) ;
|
"""[[ -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"))
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
Loading…
Reference in New Issue
Block a user