Fix conflic
1
.gitignore
vendored
@ -6,3 +6,4 @@ build.ninja
|
|||||||
bin/
|
bin/
|
||||||
lib/
|
lib/
|
||||||
config/qp_create_ninja.pickle
|
config/qp_create_ninja.pickle
|
||||||
|
src/*/.gitignore
|
||||||
|
@ -33,7 +33,7 @@ For example you can type `./configure config/gfortran.cfg --production`
|
|||||||
This command have to purpose :
|
This command have to purpose :
|
||||||
|
|
||||||
- Download and install all the requirements.
|
- Download and install all the requirements.
|
||||||
Installing OCaml and the Core library may take somme time (up to 20min on an old machine).
|
Installing OCaml and the Core library may take some time (up to 20min on an old machine).
|
||||||
- And create the file which contains all the tree dependencies for the binaries.
|
- And create the file which contains all the tree dependencies for the binaries.
|
||||||
It's not a Makefile, but a Ninja file (so don't type `make` is hopeless, type `ninja` instead)
|
It's not a Makefile, but a Ninja file (so don't type `make` is hopeless, type `ninja` instead)
|
||||||
|
|
||||||
|
32
configure
vendored
@ -7,15 +7,16 @@ Usage: configure <config_file> (--production | --development)
|
|||||||
|
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||||||
Options:
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Options:
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||||||
|
|
||||||
config_file A config file with all the information for the compilation
|
config_file A config file with all the information for compiling.
|
||||||
Example config_files are given in config/
|
Example config_files are given in config/
|
||||||
|
|
||||||
--production You can only compile all the modules with this flag,
|
--production You can only compile **all** the modules with this flag,
|
||||||
but the compilation will be lighting fast
|
but it will compile lighting fast.
|
||||||
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||||||
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--development this will create a build.ninja for each directory which
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||||||
|
contains a binary. In a second step you may compile them
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||||||
|
individually if you like.
|
||||||
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|
||||||
--development It will create a build.ninja for each directory
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|
||||||
who contains a binary, than you can compile then
|
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||||||
individualy if you want
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||||||
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||||||
Examples:
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Examples:
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||||||
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||||||
@ -163,7 +164,7 @@ def find_path(bin_, l_installed, var_for_qp_root=False):
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|||||||
# | |_| | | (_ |_ | (_) | |
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# | |_| | | (_ |_ | (_) | |
|
||||||
#
|
#
|
||||||
def check_output(*popenargs, **kwargs):
|
def check_output(*popenargs, **kwargs):
|
||||||
"""Run command with arguments and return its output as a byte string.
|
"""Run command with arguments and return its output as a string.
|
||||||
|
|
||||||
Backported from Python 2.7 as it's implemented as pure python on stdlib.
|
Backported from Python 2.7 as it's implemented as pure python on stdlib.
|
||||||
|
|
||||||
@ -189,7 +190,7 @@ def check_output(*popenargs, **kwargs):
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|||||||
def checking(d_dependency):
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def checking(d_dependency):
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||||||
"""
|
"""
|
||||||
For each key in d_dependency check if it
|
For each key in d_dependency check if it
|
||||||
it avalabie or not
|
is avalabie or not
|
||||||
"""
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"""
|
||||||
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|
||||||
def check_python():
|
def check_python():
|
||||||
@ -205,8 +206,8 @@ def checking(d_dependency):
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|||||||
|
|
||||||
def check_availability(binary):
|
def check_availability(binary):
|
||||||
"""
|
"""
|
||||||
If avalable return the path who can find the
|
If avalable return the path where the binary
|
||||||
binary else return 0
|
can be found, else return 0
|
||||||
"""
|
"""
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||||||
|
|
||||||
if binary == "python":
|
if binary == "python":
|
||||||
@ -254,7 +255,7 @@ def checking(d_dependency):
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|||||||
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||||||
"""
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"""
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||||||
|
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||||||
print "Checking what you need to install and what is it avalaible"
|
print "Checking what you need to install and what is avalaible"
|
||||||
print ""
|
print ""
|
||||||
l_installed = dict()
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l_installed = dict()
|
||||||
l_needed = []
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l_needed = []
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||||||
@ -327,7 +328,7 @@ _|_ | | _> |_ (_| | | (_| |_ | (_) | |
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|||||||
d_print = {
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d_print = {
|
||||||
"install_ninja": "Install ninja...",
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"install_ninja": "Install ninja...",
|
||||||
"build": "Creating build.ninja...",
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"build": "Creating build.ninja...",
|
||||||
"install": "Installing the dependency through ninja..."
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"install": "Installing the dependencies with Ninja..."
|
||||||
}
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}
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||||||
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||||||
length = max(map(len, d_print.values()))
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length = max(map(len, d_print.values()))
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||||||
@ -486,7 +487,7 @@ def create_ninja_and_rc(l_installed):
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subprocess.check_call(" ".join(l), shell=True,stderr=dnull)
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subprocess.check_call(" ".join(l), shell=True,stderr=dnull)
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||||||
except:
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except:
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||||||
print "[ FAIL ]"
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print "[ FAIL ]"
|
||||||
print "Check the valididy of the config file provided ({0})".format(sys.argv[1])
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print "Check the validity of the config file provided ({0})".format(sys.argv[1])
|
||||||
print "Exit..."
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print "Exit..."
|
||||||
sys.exit(1)
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sys.exit(1)
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||||||
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|
||||||
@ -498,6 +499,11 @@ def recommendation():
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|||||||
path = join(QP_ROOT, "quantum_package.rc")
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path = join(QP_ROOT, "quantum_package.rc")
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||||||
print "Now :"
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print "Now :"
|
||||||
print " source {0}".format(path)
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print " source {0}".format(path)
|
||||||
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print ""
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||||||
|
print "Then, install the modules you want to install using :"
|
||||||
|
print " qp_install_module.py "
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||||||
|
print ""
|
||||||
|
print "Finally :"
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||||||
print " ninja"
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print " ninja"
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||||||
print " make -C ocaml"
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print " make -C ocaml"
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||||||
print ""
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print ""
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||||||
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@ -96,3 +96,92 @@ Needed Modules
|
|||||||
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_
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* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_
|
||||||
* `Generators_CAS <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_CAS>`_
|
* `Generators_CAS <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_CAS>`_
|
||||||
|
|
||||||
|
Needed Modules
|
||||||
|
==============
|
||||||
|
.. Do not edit this section It was auto-generated
|
||||||
|
.. by the `update_README.py` script.
|
||||||
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|
||||||
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||||||
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.. image:: tree_dependency.png
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||||||
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|
||||||
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* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation>`_
|
||||||
|
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full>`_
|
||||||
|
* `Generators_CAS <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_CAS>`_
|
||||||
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|
||||||
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Documentation
|
||||||
|
=============
|
||||||
|
.. Do not edit this section It was auto-generated
|
||||||
|
.. by the `update_README.py` script.
|
||||||
|
|
||||||
|
|
||||||
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`full_ci <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/cas_sd_selected.irp.f#L1>`_
|
||||||
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Undocumented
|
||||||
|
|
||||||
|
|
||||||
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`h_apply_cas_sd <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L414>`_
|
||||||
|
Calls H_apply on the HF determinant and selects all connected single and double
|
||||||
|
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||||
|
|
||||||
|
|
||||||
|
`h_apply_cas_sd_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L1>`_
|
||||||
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Generate all double excitations of key_in using the bit masks of holes and
|
||||||
|
particles.
|
||||||
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
|
`h_apply_cas_sd_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L269>`_
|
||||||
|
Generate all single excitations of key_in using the bit masks of holes and
|
||||||
|
particles.
|
||||||
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
|
`h_apply_cas_sd_pt2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L2610>`_
|
||||||
|
Calls H_apply on the HF determinant and selects all connected single and double
|
||||||
|
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||||
|
|
||||||
|
|
||||||
|
`h_apply_cas_sd_pt2_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L2118>`_
|
||||||
|
Generate all double excitations of key_in using the bit masks of holes and
|
||||||
|
particles.
|
||||||
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
|
`h_apply_cas_sd_pt2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L2427>`_
|
||||||
|
Generate all single excitations of key_in using the bit masks of holes and
|
||||||
|
particles.
|
||||||
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
|
`h_apply_cas_sd_selected <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L1872>`_
|
||||||
|
Calls H_apply on the HF determinant and selects all connected single and double
|
||||||
|
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||||
|
|
||||||
|
|
||||||
|
`h_apply_cas_sd_selected_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L1346>`_
|
||||||
|
Generate all double excitations of key_in using the bit masks of holes and
|
||||||
|
particles.
|
||||||
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
|
`h_apply_cas_sd_selected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L1675>`_
|
||||||
|
Generate all single excitations of key_in using the bit masks of holes and
|
||||||
|
particles.
|
||||||
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
|
`h_apply_cas_sd_selected_no_skip <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L1128>`_
|
||||||
|
Calls H_apply on the HF determinant and selects all connected single and double
|
||||||
|
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||||
|
|
||||||
|
|
||||||
|
`h_apply_cas_sd_selected_no_skip_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L602>`_
|
||||||
|
Generate all double excitations of key_in using the bit masks of holes and
|
||||||
|
particles.
|
||||||
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
|
`h_apply_cas_sd_selected_no_skip_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L931>`_
|
||||||
|
Generate all single excitations of key_in using the bit masks of holes and
|
||||||
|
particles.
|
||||||
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
@ -48,3 +48,44 @@ Needed Modules
|
|||||||
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_
|
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_
|
||||||
* `SingleRefMethod <http://github.com/LCPQ/quantum_package/tree/master/src/SingleRefMethod>`_
|
* `SingleRefMethod <http://github.com/LCPQ/quantum_package/tree/master/src/SingleRefMethod>`_
|
||||||
|
|
||||||
|
Needed Modules
|
||||||
|
==============
|
||||||
|
.. Do not edit this section It was auto-generated
|
||||||
|
.. by the `update_README.py` script.
|
||||||
|
|
||||||
|
|
||||||
|
.. image:: tree_dependency.png
|
||||||
|
|
||||||
|
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full>`_
|
||||||
|
* `SingleRefMethod <http://github.com/LCPQ/quantum_package/tree/master/plugins/SingleRefMethod>`_
|
||||||
|
|
||||||
|
Documentation
|
||||||
|
=============
|
||||||
|
.. Do not edit this section It was auto-generated
|
||||||
|
.. by the `update_README.py` script.
|
||||||
|
|
||||||
|
|
||||||
|
`cis <http://github.com/LCPQ/quantum_package/tree/master/plugins/CIS/super_ci.irp.f#L1>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`h_apply_cis <http://github.com/LCPQ/quantum_package/tree/master/plugins/CIS/H_apply.irp.f_shell_8#L414>`_
|
||||||
|
Calls H_apply on the HF determinant and selects all connected single and double
|
||||||
|
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||||
|
|
||||||
|
|
||||||
|
`h_apply_cis_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CIS/H_apply.irp.f_shell_8#L1>`_
|
||||||
|
Generate all double excitations of key_in using the bit masks of holes and
|
||||||
|
particles.
|
||||||
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
|
`h_apply_cis_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CIS/H_apply.irp.f_shell_8#L269>`_
|
||||||
|
Generate all single excitations of key_in using the bit masks of holes and
|
||||||
|
particles.
|
||||||
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
|
`super_ci <http://github.com/LCPQ/quantum_package/tree/master/plugins/CIS/super_ci.irp.f#L9>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
1
plugins/CISD/.gitignore
vendored
@ -20,7 +20,6 @@ Pseudo
|
|||||||
Selectors_full
|
Selectors_full
|
||||||
SingleRefMethod
|
SingleRefMethod
|
||||||
Utils
|
Utils
|
||||||
cisd
|
|
||||||
cisd_lapack
|
cisd_lapack
|
||||||
ezfio_interface.irp.f
|
ezfio_interface.irp.f
|
||||||
irpf90.make
|
irpf90.make
|
||||||
|
@ -42,3 +42,40 @@ Documentation
|
|||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
Needed Modules
|
||||||
|
==============
|
||||||
|
.. Do not edit this section It was auto-generated
|
||||||
|
.. by the `update_README.py` script.
|
||||||
|
|
||||||
|
|
||||||
|
.. image:: tree_dependency.png
|
||||||
|
|
||||||
|
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full>`_
|
||||||
|
* `SingleRefMethod <http://github.com/LCPQ/quantum_package/tree/master/plugins/SingleRefMethod>`_
|
||||||
|
|
||||||
|
Documentation
|
||||||
|
=============
|
||||||
|
.. Do not edit this section It was auto-generated
|
||||||
|
.. by the `update_README.py` script.
|
||||||
|
|
||||||
|
|
||||||
|
`cisd <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD/cisd_lapack.irp.f#L1>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`h_apply_cisd <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD/H_apply.irp.f_shell_8#L414>`_
|
||||||
|
Calls H_apply on the HF determinant and selects all connected single and double
|
||||||
|
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||||
|
|
||||||
|
|
||||||
|
`h_apply_cisd_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD/H_apply.irp.f_shell_8#L1>`_
|
||||||
|
Generate all double excitations of key_in using the bit masks of holes and
|
||||||
|
particles.
|
||||||
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
|
`h_apply_cisd_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD/H_apply.irp.f_shell_8#L269>`_
|
||||||
|
Generate all single excitations of key_in using the bit masks of holes and
|
||||||
|
particles.
|
||||||
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
@ -14,6 +14,7 @@ program cisd
|
|||||||
enddo
|
enddo
|
||||||
|
|
||||||
call save_wavefunction
|
call save_wavefunction
|
||||||
|
call ezfio_set_cisd_energy(CI_energy(1))
|
||||||
! call CISD_SC2(psi_det,psi_coef,eigvalues,size(psi_coef,1),N_det,N_states,N_int)
|
! call CISD_SC2(psi_det,psi_coef,eigvalues,size(psi_coef,1),N_det,N_states,N_int)
|
||||||
! do i = 1, N_states
|
! do i = 1, N_states
|
||||||
! print*,'eigvalues(i) = ',eigvalues(i)
|
! print*,'eigvalues(i) = ',eigvalues(i)
|
||||||
|
Before Width: | Height: | Size: 84 KiB After Width: | Height: | Size: 87 KiB |
10
plugins/CISD_selected/EZFIO.cfg
Normal file
@ -0,0 +1,10 @@
|
|||||||
|
[energy]
|
||||||
|
type: double precision
|
||||||
|
doc: Variational Selected CISD energy
|
||||||
|
interface: ezfio
|
||||||
|
|
||||||
|
[energy_pt2]
|
||||||
|
type: double precision
|
||||||
|
doc: Estimated CISD energy (including PT2)
|
||||||
|
interface: ezfio
|
||||||
|
|
@ -179,3 +179,197 @@ Needed Modules
|
|||||||
* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation>`_
|
* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation>`_
|
||||||
* `CISD <http://github.com/LCPQ/quantum_package/tree/master/src/CISD>`_
|
* `CISD <http://github.com/LCPQ/quantum_package/tree/master/src/CISD>`_
|
||||||
|
|
||||||
|
Needed Modules
|
||||||
|
==============
|
||||||
|
.. Do not edit this section It was auto-generated
|
||||||
|
.. by the `update_README.py` script.
|
||||||
|
|
||||||
|
|
||||||
|
.. image:: tree_dependency.png
|
||||||
|
|
||||||
|
* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation>`_
|
||||||
|
* `CISD <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD>`_
|
||||||
|
|
||||||
|
Documentation
|
||||||
|
=============
|
||||||
|
.. Do not edit this section It was auto-generated
|
||||||
|
.. by the `update_README.py` script.
|
||||||
|
|
||||||
|
|
||||||
|
`cisd <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/cisd_selection.irp.f#L1>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`h_apply_cisd <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_8#L414>`_
|
||||||
|
Calls H_apply on the HF determinant and selects all connected single and double
|
||||||
|
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||||
|
|
||||||
|
|
||||||
|
`h_apply_cisd_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_8#L1>`_
|
||||||
|
Generate all double excitations of key_in using the bit masks of holes and
|
||||||
|
particles.
|
||||||
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
|
`h_apply_cisd_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_8#L269>`_
|
||||||
|
Generate all single excitations of key_in using the bit masks of holes and
|
||||||
|
particles.
|
||||||
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
|
`h_apply_cisd_selection <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f#L13>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`h_apply_cisd_selection_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L5931>`_
|
||||||
|
Calls H_apply on the HF determinant and selects all connected single and double
|
||||||
|
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||||
|
|
||||||
|
|
||||||
|
`h_apply_cisd_selection_delta_rho_one_point_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L5405>`_
|
||||||
|
Generate all double excitations of key_in using the bit masks of holes and
|
||||||
|
particles.
|
||||||
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
|
`h_apply_cisd_selection_delta_rho_one_point_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L5734>`_
|
||||||
|
Generate all single excitations of key_in using the bit masks of holes and
|
||||||
|
particles.
|
||||||
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
|
`h_apply_cisd_selection_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L5159>`_
|
||||||
|
Calls H_apply on the HF determinant and selects all connected single and double
|
||||||
|
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||||
|
|
||||||
|
|
||||||
|
`h_apply_cisd_selection_dipole_moment_z_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L4633>`_
|
||||||
|
Generate all double excitations of key_in using the bit masks of holes and
|
||||||
|
particles.
|
||||||
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
|
`h_apply_cisd_selection_dipole_moment_z_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L4962>`_
|
||||||
|
Generate all single excitations of key_in using the bit masks of holes and
|
||||||
|
particles.
|
||||||
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
|
`h_apply_cisd_selection_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L3615>`_
|
||||||
|
Calls H_apply on the HF determinant and selects all connected single and double
|
||||||
|
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||||
|
|
||||||
|
|
||||||
|
`h_apply_cisd_selection_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L4387>`_
|
||||||
|
Calls H_apply on the HF determinant and selects all connected single and double
|
||||||
|
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||||
|
|
||||||
|
|
||||||
|
`h_apply_cisd_selection_epstein_nesbet_2x2_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L3861>`_
|
||||||
|
Generate all double excitations of key_in using the bit masks of holes and
|
||||||
|
particles.
|
||||||
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
|
`h_apply_cisd_selection_epstein_nesbet_2x2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L4190>`_
|
||||||
|
Generate all single excitations of key_in using the bit masks of holes and
|
||||||
|
particles.
|
||||||
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
|
`h_apply_cisd_selection_epstein_nesbet_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L3089>`_
|
||||||
|
Generate all double excitations of key_in using the bit masks of holes and
|
||||||
|
particles.
|
||||||
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
|
`h_apply_cisd_selection_epstein_nesbet_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L3418>`_
|
||||||
|
Generate all single excitations of key_in using the bit masks of holes and
|
||||||
|
particles.
|
||||||
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
|
`h_apply_cisd_selection_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L2843>`_
|
||||||
|
Calls H_apply on the HF determinant and selects all connected single and double
|
||||||
|
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||||
|
|
||||||
|
|
||||||
|
`h_apply_cisd_selection_epstein_nesbet_sc2_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L2317>`_
|
||||||
|
Generate all double excitations of key_in using the bit masks of holes and
|
||||||
|
particles.
|
||||||
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
|
`h_apply_cisd_selection_epstein_nesbet_sc2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L2646>`_
|
||||||
|
Generate all single excitations of key_in using the bit masks of holes and
|
||||||
|
particles.
|
||||||
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
|
`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L2071>`_
|
||||||
|
Calls H_apply on the HF determinant and selects all connected single and double
|
||||||
|
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||||
|
|
||||||
|
|
||||||
|
`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L1545>`_
|
||||||
|
Generate all double excitations of key_in using the bit masks of holes and
|
||||||
|
particles.
|
||||||
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
|
`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L1874>`_
|
||||||
|
Generate all single excitations of key_in using the bit masks of holes and
|
||||||
|
particles.
|
||||||
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
|
`h_apply_cisd_selection_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L1299>`_
|
||||||
|
Calls H_apply on the HF determinant and selects all connected single and double
|
||||||
|
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||||
|
|
||||||
|
|
||||||
|
`h_apply_cisd_selection_epstein_nesbet_sc2_projected_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L773>`_
|
||||||
|
Generate all double excitations of key_in using the bit masks of holes and
|
||||||
|
particles.
|
||||||
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
|
`h_apply_cisd_selection_epstein_nesbet_sc2_projected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L1102>`_
|
||||||
|
Generate all single excitations of key_in using the bit masks of holes and
|
||||||
|
particles.
|
||||||
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
|
`h_apply_cisd_selection_h_core <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L527>`_
|
||||||
|
Calls H_apply on the HF determinant and selects all connected single and double
|
||||||
|
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||||
|
|
||||||
|
|
||||||
|
`h_apply_cisd_selection_h_core_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L1>`_
|
||||||
|
Generate all double excitations of key_in using the bit masks of holes and
|
||||||
|
particles.
|
||||||
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
|
`h_apply_cisd_selection_h_core_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L330>`_
|
||||||
|
Generate all single excitations of key_in using the bit masks of holes and
|
||||||
|
particles.
|
||||||
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
|
`h_apply_cisd_selection_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L6703>`_
|
||||||
|
Calls H_apply on the HF determinant and selects all connected single and double
|
||||||
|
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||||
|
|
||||||
|
|
||||||
|
`h_apply_cisd_selection_moller_plesset_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L6177>`_
|
||||||
|
Generate all double excitations of key_in using the bit masks of holes and
|
||||||
|
particles.
|
||||||
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
|
`h_apply_cisd_selection_moller_plesset_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L6506>`_
|
||||||
|
Generate all single excitations of key_in using the bit masks of holes and
|
||||||
|
particles.
|
||||||
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
@ -43,4 +43,6 @@ program cisd
|
|||||||
call diagonalize_CI
|
call diagonalize_CI
|
||||||
deallocate(pt2,norm_pert,H_pert_diag)
|
deallocate(pt2,norm_pert,H_pert_diag)
|
||||||
call save_wavefunction
|
call save_wavefunction
|
||||||
|
call ezfio_set_cisd_selected_energy(CI_energy)
|
||||||
|
call ezfio_set_cisd_selected_energy_pt2(CI_energy+pt2)
|
||||||
end
|
end
|
||||||
|
34
plugins/FCIdump/.gitignore
vendored
@ -1,23 +1,23 @@
|
|||||||
# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py
|
# Automatically created by $QP_ROOT/scripts/module/module_handler.py
|
||||||
IRPF90_temp
|
|
||||||
IRPF90_man
|
|
||||||
irpf90_entities
|
|
||||||
tags
|
|
||||||
irpf90.make
|
|
||||||
Makefile
|
|
||||||
Makefile.depend
|
|
||||||
.ninja_log
|
|
||||||
.ninja_deps
|
.ninja_deps
|
||||||
ezfio_interface.irp.f
|
.ninja_log
|
||||||
Ezfio_files
|
AO_Basis
|
||||||
|
Bitmask
|
||||||
Determinants
|
Determinants
|
||||||
|
Electrons
|
||||||
|
Ezfio_files
|
||||||
|
IRPF90_man
|
||||||
|
IRPF90_temp
|
||||||
|
Integrals_Bielec
|
||||||
Integrals_Monoelec
|
Integrals_Monoelec
|
||||||
MO_Basis
|
MO_Basis
|
||||||
Utils
|
Makefile
|
||||||
Pseudo
|
Makefile.depend
|
||||||
Bitmask
|
|
||||||
AO_Basis
|
|
||||||
Electrons
|
|
||||||
Nuclei
|
Nuclei
|
||||||
Integrals_Bielec
|
Pseudo
|
||||||
|
Utils
|
||||||
|
ezfio_interface.irp.f
|
||||||
fcidump
|
fcidump
|
||||||
|
irpf90.make
|
||||||
|
irpf90_entities
|
||||||
|
tags
|
@ -23,3 +23,22 @@ Needed Modules
|
|||||||
|
|
||||||
* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
|
* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
|
||||||
|
|
||||||
|
Needed Modules
|
||||||
|
==============
|
||||||
|
.. Do not edit this section It was auto-generated
|
||||||
|
.. by the `update_README.py` script.
|
||||||
|
|
||||||
|
|
||||||
|
.. image:: tree_dependency.png
|
||||||
|
|
||||||
|
* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
|
||||||
|
|
||||||
|
Documentation
|
||||||
|
=============
|
||||||
|
.. Do not edit this section It was auto-generated
|
||||||
|
.. by the `update_README.py` script.
|
||||||
|
|
||||||
|
|
||||||
|
`fcidump <http://github.com/LCPQ/quantum_package/tree/master/plugins/FCIdump/fcidump.irp.f#L1>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
32
plugins/Full_CI/.gitignore
vendored
@ -1,32 +0,0 @@
|
|||||||
# Automatically created by $QP_ROOT/scripts/module/module_handler.py
|
|
||||||
.ninja_deps
|
|
||||||
.ninja_log
|
|
||||||
AO_Basis
|
|
||||||
Bitmask
|
|
||||||
Determinants
|
|
||||||
Electrons
|
|
||||||
Ezfio_files
|
|
||||||
Generators_full
|
|
||||||
Hartree_Fock
|
|
||||||
IRPF90_man
|
|
||||||
IRPF90_temp
|
|
||||||
Integrals_Bielec
|
|
||||||
Integrals_Monoelec
|
|
||||||
MOGuess
|
|
||||||
MO_Basis
|
|
||||||
Makefile
|
|
||||||
Makefile.depend
|
|
||||||
Nuclei
|
|
||||||
Perturbation
|
|
||||||
Properties
|
|
||||||
Pseudo
|
|
||||||
Selectors_full
|
|
||||||
Utils
|
|
||||||
ezfio_interface.irp.f
|
|
||||||
full_ci
|
|
||||||
full_ci_no_skip
|
|
||||||
irpf90.make
|
|
||||||
irpf90_entities
|
|
||||||
tags
|
|
||||||
target_pt2
|
|
||||||
var_pt2_ratio
|
|
@ -27,7 +27,7 @@ Documentation
|
|||||||
Undocumented
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
`h_apply_fci <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L521>`_
|
`h_apply_fci <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L527>`_
|
||||||
Calls H_apply on the HF determinant and selects all connected single and double
|
Calls H_apply on the HF determinant and selects all connected single and double
|
||||||
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||||
|
|
||||||
@ -38,126 +38,126 @@ Documentation
|
|||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_fci_mono <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L2720>`_
|
`h_apply_fci_mono <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L2744>`_
|
||||||
Calls H_apply on the HF determinant and selects all connected single and double
|
Calls H_apply on the HF determinant and selects all connected single and double
|
||||||
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_fci_mono_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L2198>`_
|
`h_apply_fci_mono_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L2216>`_
|
||||||
Generate all double excitations of key_in using the bit masks of holes and
|
Generate all double excitations of key_in using the bit masks of holes and
|
||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_fci_mono_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L2522>`_
|
`h_apply_fci_mono_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L2545>`_
|
||||||
Generate all single excitations of key_in using the bit masks of holes and
|
Generate all single excitations of key_in using the bit masks of holes and
|
||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_fci_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L325>`_
|
`h_apply_fci_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L330>`_
|
||||||
Generate all single excitations of key_in using the bit masks of holes and
|
Generate all single excitations of key_in using the bit masks of holes and
|
||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_fci_no_skip <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L1980>`_
|
`h_apply_fci_no_skip <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L1998>`_
|
||||||
Calls H_apply on the HF determinant and selects all connected single and double
|
Calls H_apply on the HF determinant and selects all connected single and double
|
||||||
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_fci_no_skip_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L1460>`_
|
`h_apply_fci_no_skip_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L1472>`_
|
||||||
Generate all double excitations of key_in using the bit masks of holes and
|
Generate all double excitations of key_in using the bit masks of holes and
|
||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_fci_no_skip_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L1784>`_
|
`h_apply_fci_no_skip_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L1801>`_
|
||||||
Generate all single excitations of key_in using the bit masks of holes and
|
Generate all single excitations of key_in using the bit masks of holes and
|
||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_fci_pt2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L1253>`_
|
`h_apply_fci_pt2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L1265>`_
|
||||||
Calls H_apply on the HF determinant and selects all connected single and double
|
Calls H_apply on the HF determinant and selects all connected single and double
|
||||||
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_fci_pt2_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L767>`_
|
`h_apply_fci_pt2_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L773>`_
|
||||||
Generate all double excitations of key_in using the bit masks of holes and
|
Generate all double excitations of key_in using the bit masks of holes and
|
||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_fci_pt2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L1071>`_
|
`h_apply_fci_pt2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L1082>`_
|
||||||
Generate all single excitations of key_in using the bit masks of holes and
|
Generate all single excitations of key_in using the bit masks of holes and
|
||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_pt2_mono_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L4222>`_
|
`h_apply_pt2_mono_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L4258>`_
|
||||||
Calls H_apply on the HF determinant and selects all connected single and double
|
Calls H_apply on the HF determinant and selects all connected single and double
|
||||||
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_pt2_mono_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L3734>`_
|
`h_apply_pt2_mono_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L3764>`_
|
||||||
Generate all double excitations of key_in using the bit masks of holes and
|
Generate all double excitations of key_in using the bit masks of holes and
|
||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_pt2_mono_delta_rho_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L4038>`_
|
`h_apply_pt2_mono_delta_rho_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L4073>`_
|
||||||
Generate all single excitations of key_in using the bit masks of holes and
|
Generate all single excitations of key_in using the bit masks of holes and
|
||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_pt2_mono_di_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L5681>`_
|
`h_apply_pt2_mono_di_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L5729>`_
|
||||||
Calls H_apply on the HF determinant and selects all connected single and double
|
Calls H_apply on the HF determinant and selects all connected single and double
|
||||||
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_pt2_mono_di_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L5195>`_
|
`h_apply_pt2_mono_di_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L5237>`_
|
||||||
Generate all double excitations of key_in using the bit masks of holes and
|
Generate all double excitations of key_in using the bit masks of holes and
|
||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_pt2_mono_di_delta_rho_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L5499>`_
|
`h_apply_pt2_mono_di_delta_rho_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L5546>`_
|
||||||
Generate all single excitations of key_in using the bit masks of holes and
|
Generate all single excitations of key_in using the bit masks of holes and
|
||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_select_mono_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L3488>`_
|
`h_apply_select_mono_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L3518>`_
|
||||||
Calls H_apply on the HF determinant and selects all connected single and double
|
Calls H_apply on the HF determinant and selects all connected single and double
|
||||||
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_select_mono_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L2966>`_
|
`h_apply_select_mono_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L2990>`_
|
||||||
Generate all double excitations of key_in using the bit masks of holes and
|
Generate all double excitations of key_in using the bit masks of holes and
|
||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_select_mono_delta_rho_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L3290>`_
|
`h_apply_select_mono_delta_rho_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L3319>`_
|
||||||
Generate all single excitations of key_in using the bit masks of holes and
|
Generate all single excitations of key_in using the bit masks of holes and
|
||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_select_mono_di_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L4949>`_
|
`h_apply_select_mono_di_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L4991>`_
|
||||||
Calls H_apply on the HF determinant and selects all connected single and double
|
Calls H_apply on the HF determinant and selects all connected single and double
|
||||||
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_select_mono_di_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L4429>`_
|
`h_apply_select_mono_di_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L4465>`_
|
||||||
Generate all double excitations of key_in using the bit masks of holes and
|
Generate all double excitations of key_in using the bit masks of holes and
|
||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_select_mono_di_delta_rho_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L4753>`_
|
`h_apply_select_mono_di_delta_rho_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L4794>`_
|
||||||
Generate all single excitations of key_in using the bit masks of holes and
|
Generate all single excitations of key_in using the bit masks of holes and
|
||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
@ -26,6 +26,9 @@ program var_pt2_ratio_run
|
|||||||
soft_touch N_det psi_det psi_coef
|
soft_touch N_det psi_det psi_coef
|
||||||
call diagonalize_CI
|
call diagonalize_CI
|
||||||
ratio = (CI_energy(1) - HF_energy) / (CI_energy(1)+pt2(1) - HF_energy)
|
ratio = (CI_energy(1) - HF_energy) / (CI_energy(1)+pt2(1) - HF_energy)
|
||||||
|
if (N_det > 20000) then
|
||||||
|
exit
|
||||||
|
endif
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
threshold_selectors = 1.d0
|
threshold_selectors = 1.d0
|
||||||
|
Before Width: | Height: | Size: 98 KiB After Width: | Height: | Size: 100 KiB |
@ -49,3 +49,40 @@ Needed Modules
|
|||||||
|
|
||||||
* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
|
* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
|
||||||
|
|
||||||
|
Needed Modules
|
||||||
|
==============
|
||||||
|
.. Do not edit this section It was auto-generated
|
||||||
|
.. by the `update_README.py` script.
|
||||||
|
|
||||||
|
|
||||||
|
.. image:: tree_dependency.png
|
||||||
|
|
||||||
|
* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
|
||||||
|
|
||||||
|
Documentation
|
||||||
|
=============
|
||||||
|
.. Do not edit this section It was auto-generated
|
||||||
|
.. by the `update_README.py` script.
|
||||||
|
|
||||||
|
|
||||||
|
`n_det_generators <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_CAS/generators.irp.f#L3>`_
|
||||||
|
Number of generator detetrminants
|
||||||
|
|
||||||
|
|
||||||
|
`psi_coef_generators <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_CAS/generators.irp.f#L35>`_
|
||||||
|
For Single reference wave functions, the generator is the
|
||||||
|
Hartree-Fock determinant
|
||||||
|
|
||||||
|
|
||||||
|
`psi_det_generators <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_CAS/generators.irp.f#L34>`_
|
||||||
|
For Single reference wave functions, the generator is the
|
||||||
|
Hartree-Fock determinant
|
||||||
|
|
||||||
|
|
||||||
|
`select_max <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_CAS/generators.irp.f#L78>`_
|
||||||
|
Memo to skip useless selectors
|
||||||
|
|
||||||
|
|
||||||
|
`size_select_max <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_CAS/generators.irp.f#L70>`_
|
||||||
|
Size of the select_max array
|
||||||
|
|
||||||
|
Before Width: | Height: | Size: 73 KiB After Width: | Height: | Size: 74 KiB |
@ -111,18 +111,27 @@ END_PROVIDER
|
|||||||
integer*8 :: p,q
|
integer*8 :: p,q
|
||||||
double precision :: integral
|
double precision :: integral
|
||||||
double precision :: ao_bielec_integral
|
double precision :: ao_bielec_integral
|
||||||
|
double precision, allocatable :: ao_bi_elec_integral_alpha_tmp(:,:)
|
||||||
|
double precision, allocatable :: ao_bi_elec_integral_beta_tmp(:,:)
|
||||||
|
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: ao_bi_elec_integral_beta_tmp
|
||||||
|
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: ao_bi_elec_integral_alpha_tmp
|
||||||
|
|
||||||
|
ao_bi_elec_integral_alpha = 0.d0
|
||||||
|
ao_bi_elec_integral_beta = 0.d0
|
||||||
if (do_direct_integrals) then
|
if (do_direct_integrals) then
|
||||||
|
|
||||||
ao_bi_elec_integral_alpha = 0.d0
|
|
||||||
ao_bi_elec_integral_beta = 0.d0
|
|
||||||
!$OMP PARALLEL DEFAULT(NONE) &
|
!$OMP PARALLEL DEFAULT(NONE) &
|
||||||
!$OMP PRIVATE(i,j,l,k1,k,integral,ii,jj,kk,ll,i8,keys,values,p,q,r,s)&
|
!$OMP PRIVATE(i,j,l,k1,k,integral,ii,jj,kk,ll,i8,keys,values,p,q,r,s, &
|
||||||
!$OMP SHARED(ao_num,HF_density_matrix_ao_alpha,HF_density_matrix_ao_beta,&
|
!$OMP ao_bi_elec_integral_alpha_tmp,ao_bi_elec_integral_beta_tmp)&
|
||||||
|
!$OMP SHARED(ao_num,ao_num_align,HF_density_matrix_ao_alpha,HF_density_matrix_ao_beta,&
|
||||||
!$OMP ao_integrals_map,ao_integrals_threshold, ao_bielec_integral_schwartz, &
|
!$OMP ao_integrals_map,ao_integrals_threshold, ao_bielec_integral_schwartz, &
|
||||||
!$OMP ao_overlap_abs) &
|
!$OMP ao_overlap_abs, ao_bi_elec_integral_alpha, ao_bi_elec_integral_beta)
|
||||||
!$OMP REDUCTION(+:ao_bi_elec_integral_alpha,ao_bi_elec_integral_beta)
|
|
||||||
|
|
||||||
allocate(keys(1), values(1))
|
allocate(keys(1), values(1))
|
||||||
|
allocate(ao_bi_elec_integral_alpha_tmp(ao_num_align,ao_num), &
|
||||||
|
ao_bi_elec_integral_beta_tmp(ao_num_align,ao_num))
|
||||||
|
ao_bi_elec_integral_alpha_tmp = 0.d0
|
||||||
|
ao_bi_elec_integral_beta_tmp = 0.d0
|
||||||
|
|
||||||
q = ao_num*ao_num*ao_num*ao_num
|
q = ao_num*ao_num*ao_num*ao_num
|
||||||
!$OMP DO SCHEDULE(dynamic)
|
!$OMP DO SCHEDULE(dynamic)
|
||||||
@ -160,15 +169,21 @@ END_PROVIDER
|
|||||||
k = kk(k2)
|
k = kk(k2)
|
||||||
l = ll(k2)
|
l = ll(k2)
|
||||||
integral = (HF_density_matrix_ao_alpha(k,l)+HF_density_matrix_ao_beta(k,l)) * values(1)
|
integral = (HF_density_matrix_ao_alpha(k,l)+HF_density_matrix_ao_beta(k,l)) * values(1)
|
||||||
ao_bi_elec_integral_alpha(i,j) += integral
|
ao_bi_elec_integral_alpha_tmp(i,j) += integral
|
||||||
ao_bi_elec_integral_beta (i,j) += integral
|
ao_bi_elec_integral_beta_tmp (i,j) += integral
|
||||||
integral = values(1)
|
integral = values(1)
|
||||||
ao_bi_elec_integral_alpha(l,j) -= HF_density_matrix_ao_alpha(k,i) * integral
|
ao_bi_elec_integral_alpha_tmp(l,j) -= HF_density_matrix_ao_alpha(k,i) * integral
|
||||||
ao_bi_elec_integral_beta (l,j) -= HF_density_matrix_ao_beta (k,i) * integral
|
ao_bi_elec_integral_beta_tmp (l,j) -= HF_density_matrix_ao_beta (k,i) * integral
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
!$OMP END DO
|
!$OMP END DO NOWAIT
|
||||||
deallocate(keys,values)
|
!$OMP CRITICAL
|
||||||
|
ao_bi_elec_integral_alpha += ao_bi_elec_integral_alpha_tmp
|
||||||
|
!$OMP END CRITICAL
|
||||||
|
!$OMP CRITICAL
|
||||||
|
ao_bi_elec_integral_beta += ao_bi_elec_integral_beta_tmp
|
||||||
|
!$OMP END CRITICAL
|
||||||
|
deallocate(keys,values,ao_bi_elec_integral_alpha_tmp,ao_bi_elec_integral_beta_tmp)
|
||||||
!$OMP END PARALLEL
|
!$OMP END PARALLEL
|
||||||
else
|
else
|
||||||
PROVIDE ao_bielec_integrals_in_map
|
PROVIDE ao_bielec_integrals_in_map
|
||||||
@ -180,16 +195,18 @@ END_PROVIDER
|
|||||||
integer(key_kind), allocatable :: keys(:)
|
integer(key_kind), allocatable :: keys(:)
|
||||||
double precision, allocatable :: values(:)
|
double precision, allocatable :: values(:)
|
||||||
|
|
||||||
ao_bi_elec_integral_alpha = 0.d0
|
|
||||||
ao_bi_elec_integral_beta = 0.d0
|
|
||||||
!$OMP PARALLEL DEFAULT(NONE) &
|
!$OMP PARALLEL DEFAULT(NONE) &
|
||||||
!$OMP PRIVATE(i,j,l,k1,k,integral,ii,jj,kk,ll,i8,keys,values,n_elements_max,n_elements)&
|
!$OMP PRIVATE(i,j,l,k1,k,integral,ii,jj,kk,ll,i8,keys,values,n_elements_max, &
|
||||||
!$OMP SHARED(ao_num,HF_density_matrix_ao_alpha,HF_density_matrix_ao_beta,&
|
!$OMP n_elements,ao_bi_elec_integral_alpha_tmp,ao_bi_elec_integral_beta_tmp)&
|
||||||
!$OMP ao_integrals_map) &
|
!$OMP SHARED(ao_num,ao_num_align,HF_density_matrix_ao_alpha,HF_density_matrix_ao_beta,&
|
||||||
!$OMP REDUCTION(+:ao_bi_elec_integral_alpha,ao_bi_elec_integral_beta)
|
!$OMP ao_integrals_map, ao_bi_elec_integral_alpha, ao_bi_elec_integral_beta)
|
||||||
|
|
||||||
call get_cache_map_n_elements_max(ao_integrals_map,n_elements_max)
|
call get_cache_map_n_elements_max(ao_integrals_map,n_elements_max)
|
||||||
allocate(keys(n_elements_max), values(n_elements_max))
|
allocate(keys(n_elements_max), values(n_elements_max))
|
||||||
|
allocate(ao_bi_elec_integral_alpha_tmp(ao_num_align,ao_num), &
|
||||||
|
ao_bi_elec_integral_beta_tmp(ao_num_align,ao_num))
|
||||||
|
ao_bi_elec_integral_alpha_tmp = 0.d0
|
||||||
|
ao_bi_elec_integral_beta_tmp = 0.d0
|
||||||
|
|
||||||
!$OMP DO SCHEDULE(dynamic)
|
!$OMP DO SCHEDULE(dynamic)
|
||||||
do i8=0_8,ao_integrals_map%map_size
|
do i8=0_8,ao_integrals_map%map_size
|
||||||
@ -207,16 +224,22 @@ END_PROVIDER
|
|||||||
k = kk(k2)
|
k = kk(k2)
|
||||||
l = ll(k2)
|
l = ll(k2)
|
||||||
integral = (HF_density_matrix_ao_alpha(k,l)+HF_density_matrix_ao_beta(k,l)) * values(k1)
|
integral = (HF_density_matrix_ao_alpha(k,l)+HF_density_matrix_ao_beta(k,l)) * values(k1)
|
||||||
ao_bi_elec_integral_alpha(i,j) += integral
|
ao_bi_elec_integral_alpha_tmp(i,j) += integral
|
||||||
ao_bi_elec_integral_beta (i,j) += integral
|
ao_bi_elec_integral_beta_tmp (i,j) += integral
|
||||||
integral = values(k1)
|
integral = values(k1)
|
||||||
ao_bi_elec_integral_alpha(l,j) -= HF_density_matrix_ao_alpha(k,i) * integral
|
ao_bi_elec_integral_alpha_tmp(l,j) -= HF_density_matrix_ao_alpha(k,i) * integral
|
||||||
ao_bi_elec_integral_beta (l,j) -= HF_density_matrix_ao_beta (k,i) * integral
|
ao_bi_elec_integral_beta_tmp (l,j) -= HF_density_matrix_ao_beta (k,i) * integral
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
!$OMP END DO
|
!$OMP END DO NOWAIT
|
||||||
deallocate(keys,values)
|
!$OMP CRITICAL
|
||||||
|
ao_bi_elec_integral_alpha += ao_bi_elec_integral_alpha_tmp
|
||||||
|
!$OMP END CRITICAL
|
||||||
|
!$OMP CRITICAL
|
||||||
|
ao_bi_elec_integral_beta += ao_bi_elec_integral_beta_tmp
|
||||||
|
!$OMP END CRITICAL
|
||||||
|
deallocate(keys,values,ao_bi_elec_integral_alpha_tmp,ao_bi_elec_integral_beta_tmp)
|
||||||
!$OMP END PARALLEL
|
!$OMP END PARALLEL
|
||||||
|
|
||||||
endif
|
endif
|
||||||
|
@ -66,11 +66,11 @@ Documentation
|
|||||||
Alpha Fock matrix in AO basis set
|
Alpha Fock matrix in AO basis set
|
||||||
|
|
||||||
|
|
||||||
`fock_matrix_alpha_mo <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L231>`_
|
`fock_matrix_alpha_mo <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L254>`_
|
||||||
Fock matrix on the MO basis
|
Fock matrix on the MO basis
|
||||||
|
|
||||||
|
|
||||||
`fock_matrix_ao <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L289>`_
|
`fock_matrix_ao <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L312>`_
|
||||||
Fock matrix in AO basis set
|
Fock matrix in AO basis set
|
||||||
|
|
||||||
|
|
||||||
@ -78,7 +78,7 @@ Documentation
|
|||||||
Alpha Fock matrix in AO basis set
|
Alpha Fock matrix in AO basis set
|
||||||
|
|
||||||
|
|
||||||
`fock_matrix_beta_mo <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L251>`_
|
`fock_matrix_beta_mo <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L274>`_
|
||||||
Fock matrix on the MO basis
|
Fock matrix on the MO basis
|
||||||
|
|
||||||
|
|
||||||
@ -114,7 +114,7 @@ Documentation
|
|||||||
.br
|
.br
|
||||||
|
|
||||||
|
|
||||||
`fock_mo_to_ao <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L332>`_
|
`fock_mo_to_ao <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L355>`_
|
||||||
Undocumented
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
@ -134,7 +134,7 @@ Documentation
|
|||||||
S^-1 Beta density matrix in the AO basis x S^-1
|
S^-1 Beta density matrix in the AO basis x S^-1
|
||||||
|
|
||||||
|
|
||||||
`hf_energy <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L270>`_
|
`hf_energy <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L293>`_
|
||||||
Hartree-Fock energy
|
Hartree-Fock energy
|
||||||
|
|
||||||
|
|
||||||
|
@ -30,9 +30,12 @@ subroutine damping_SCF
|
|||||||
|
|
||||||
call write_time(output_hartree_fock)
|
call write_time(output_hartree_fock)
|
||||||
|
|
||||||
write(output_hartree_fock,'(A4,X,A16, X, A16, X, A16, X, A4 )'), '====','================','================','================', '===='
|
write(output_hartree_fock,'(A4,X,A16, X, A16, X, A16, X, A4 )'), &
|
||||||
write(output_hartree_fock,'(A4,X,A16, X, A16, X, A16, X, A4 )'), ' N ', 'Energy ', 'Energy diff ', 'Density diff ', 'Save'
|
'====','================','================','================', '===='
|
||||||
write(output_hartree_fock,'(A4,X,A16, X, A16, X, A16, X, A4 )'), '====','================','================','================', '===='
|
write(output_hartree_fock,'(A4,X,A16, X, A16, X, A16, X, A4 )'), &
|
||||||
|
' N ', 'Energy ', 'Energy diff ', 'Density diff ', 'Save'
|
||||||
|
write(output_hartree_fock,'(A4,X,A16, X, A16, X, A16, X, A4 )'), &
|
||||||
|
'====','================','================','================', '===='
|
||||||
|
|
||||||
E = HF_energy + 1.d0
|
E = HF_energy + 1.d0
|
||||||
E_min = HF_energy
|
E_min = HF_energy
|
||||||
|
Before Width: | Height: | Size: 57 KiB After Width: | Height: | Size: 59 KiB |
@ -31,3 +31,30 @@ Documentation
|
|||||||
`print_cas_coefs <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_CASSD/mrcc_cassd.irp.f#L11>`_
|
`print_cas_coefs <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_CASSD/mrcc_cassd.irp.f#L11>`_
|
||||||
Undocumented
|
Undocumented
|
||||||
|
|
||||||
|
Needed Modules
|
||||||
|
==============
|
||||||
|
.. Do not edit this section It was auto-generated
|
||||||
|
.. by the `update_README.py` script.
|
||||||
|
|
||||||
|
|
||||||
|
.. image:: tree_dependency.png
|
||||||
|
|
||||||
|
* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation>`_
|
||||||
|
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full>`_
|
||||||
|
* `Generators_full <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_full>`_
|
||||||
|
* `Psiref_CAS <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_CAS>`_
|
||||||
|
* `MRCC_Utils <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils>`_
|
||||||
|
|
||||||
|
Documentation
|
||||||
|
=============
|
||||||
|
.. Do not edit this section It was auto-generated
|
||||||
|
.. by the `update_README.py` script.
|
||||||
|
|
||||||
|
|
||||||
|
`mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_CASSD/mrcc_cassd.irp.f#L1>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`print_cas_coefs <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_CASSD/mrcc_cassd.irp.f#L11>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
@ -166,3 +166,792 @@ Documentation
|
|||||||
`set_generators_bitmasks_as_holes_and_particles <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/mrcc_general.irp.f#L69>`_
|
`set_generators_bitmasks_as_holes_and_particles <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/mrcc_general.irp.f#L69>`_
|
||||||
Undocumented
|
Undocumented
|
||||||
|
|
||||||
|
Needed Modules
|
||||||
|
==============
|
||||||
|
.. Do not edit this section It was auto-generated
|
||||||
|
.. by the `update_README.py` script.
|
||||||
|
|
||||||
|
|
||||||
|
.. image:: tree_dependency.png
|
||||||
|
|
||||||
|
* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation>`_
|
||||||
|
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full>`_
|
||||||
|
* `Generators_full <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_full>`_
|
||||||
|
* `Psiref_Utils <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils>`_
|
||||||
|
|
||||||
|
Documentation
|
||||||
|
=============
|
||||||
|
.. Do not edit this section It was auto-generated
|
||||||
|
.. by the `update_README.py` script.
|
||||||
|
|
||||||
|
|
||||||
|
`a_coef <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/need.irp.f#L252>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`abort_all <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/abort.irp.f#L1>`_
|
||||||
|
If True, all the calculation is aborted
|
||||||
|
|
||||||
|
|
||||||
|
`abort_here <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/abort.irp.f#L11>`_
|
||||||
|
If True, all the calculation is aborted
|
||||||
|
|
||||||
|
|
||||||
|
`add_poly <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/integration.irp.f#L306>`_
|
||||||
|
Add two polynomials
|
||||||
|
D(t) =! D(t) +( B(t)+C(t))
|
||||||
|
|
||||||
|
|
||||||
|
`add_poly_multiply <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/integration.irp.f#L334>`_
|
||||||
|
Add a polynomial multiplied by a constant
|
||||||
|
D(t) =! D(t) +( cst * B(t))
|
||||||
|
|
||||||
|
|
||||||
|
`align_double <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L48>`_
|
||||||
|
Compute 1st dimension such that it is aligned for vectorization.
|
||||||
|
|
||||||
|
|
||||||
|
`apply_rotation <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L168>`_
|
||||||
|
Apply the rotation found by find_rotation
|
||||||
|
|
||||||
|
|
||||||
|
`approx_dble <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L380>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`b_coef <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/need.irp.f#L257>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`binom <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L31>`_
|
||||||
|
Binomial coefficients
|
||||||
|
|
||||||
|
|
||||||
|
`binom_func <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L1>`_
|
||||||
|
.. math ::
|
||||||
|
.br
|
||||||
|
\frac{i!}{j!(i-j)!}
|
||||||
|
.br
|
||||||
|
|
||||||
|
|
||||||
|
`binom_transp <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L32>`_
|
||||||
|
Binomial coefficients
|
||||||
|
|
||||||
|
|
||||||
|
`catch_signal <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/abort.irp.f#L30>`_
|
||||||
|
What to do on Ctrl-C. If two Ctrl-C are pressed within 1 sec, the calculation if aborted.
|
||||||
|
|
||||||
|
|
||||||
|
`ci_eigenvectors_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L166>`_
|
||||||
|
Eigenvectors/values of the CI matrix
|
||||||
|
|
||||||
|
|
||||||
|
`ci_eigenvectors_s2_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L167>`_
|
||||||
|
Eigenvectors/values of the CI matrix
|
||||||
|
|
||||||
|
|
||||||
|
`ci_electronic_energy_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L165>`_
|
||||||
|
Eigenvectors/values of the CI matrix
|
||||||
|
|
||||||
|
|
||||||
|
`ci_energy_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L232>`_
|
||||||
|
N_states lowest eigenvalues of the dressed CI matrix
|
||||||
|
|
||||||
|
|
||||||
|
`davidson_diag_hjj_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/davidson.irp.f#L56>`_
|
||||||
|
Davidson diagonalization with specific diagonal elements of the H matrix
|
||||||
|
.br
|
||||||
|
H_jj : specific diagonal H matrix elements to diagonalize de Davidson
|
||||||
|
.br
|
||||||
|
dets_in : bitmasks corresponding to determinants
|
||||||
|
.br
|
||||||
|
u_in : guess coefficients on the various states. Overwritten
|
||||||
|
on exit
|
||||||
|
.br
|
||||||
|
dim_in : leftmost dimension of u_in
|
||||||
|
.br
|
||||||
|
sze : Number of determinants
|
||||||
|
.br
|
||||||
|
N_st : Number of eigenstates
|
||||||
|
.br
|
||||||
|
iunit : Unit for the I/O
|
||||||
|
.br
|
||||||
|
Initial guess vectors are not necessarily orthonormal
|
||||||
|
|
||||||
|
|
||||||
|
`davidson_diag_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/davidson.irp.f#L1>`_
|
||||||
|
Davidson diagonalization.
|
||||||
|
.br
|
||||||
|
dets_in : bitmasks corresponding to determinants
|
||||||
|
.br
|
||||||
|
u_in : guess coefficients on the various states. Overwritten
|
||||||
|
on exit
|
||||||
|
.br
|
||||||
|
dim_in : leftmost dimension of u_in
|
||||||
|
.br
|
||||||
|
sze : Number of determinants
|
||||||
|
.br
|
||||||
|
N_st : Number of eigenstates
|
||||||
|
.br
|
||||||
|
iunit : Unit number for the I/O
|
||||||
|
.br
|
||||||
|
Initial guess vectors are not necessarily orthonormal
|
||||||
|
|
||||||
|
|
||||||
|
`dble_fact <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L138>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`dble_fact_even <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L155>`_
|
||||||
|
n!!
|
||||||
|
|
||||||
|
|
||||||
|
`dble_fact_odd <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L176>`_
|
||||||
|
n!!
|
||||||
|
|
||||||
|
|
||||||
|
`dble_logfact <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L210>`_
|
||||||
|
n!!
|
||||||
|
|
||||||
|
|
||||||
|
`ddfact2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/need.irp.f#L243>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`delta_ii <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L104>`_
|
||||||
|
Dressing matrix in N_det basis
|
||||||
|
|
||||||
|
|
||||||
|
`delta_ij <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L103>`_
|
||||||
|
Dressing matrix in N_det basis
|
||||||
|
|
||||||
|
|
||||||
|
`diagonalize_ci_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L247>`_
|
||||||
|
Replace the coefficients of the CI states by the coefficients of the
|
||||||
|
eigenstates of the CI matrix
|
||||||
|
|
||||||
|
|
||||||
|
`dset_order <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/sort.irp.f_template_216#L27>`_
|
||||||
|
array A has already been sorted, and iorder has contains the new order of
|
||||||
|
elements of A. This subroutine changes the order of x to match the new order of A.
|
||||||
|
|
||||||
|
|
||||||
|
`dset_order_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/sort.irp.f_template_283#L94>`_
|
||||||
|
array A has already been sorted, and iorder has contains the new order of
|
||||||
|
elements of A. This subroutine changes the order of x to match the new order of A.
|
||||||
|
This is a version for very large arrays where the indices need
|
||||||
|
to be in integer*8 format
|
||||||
|
|
||||||
|
|
||||||
|
`dsort <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/sort.irp.f_template_184#L339>`_
|
||||||
|
Sort array x(isize).
|
||||||
|
iorder in input should be (1,2,3,...,isize), and in output
|
||||||
|
contains the new order of the elements.
|
||||||
|
|
||||||
|
|
||||||
|
`erf0 <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/need.irp.f#L105>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`f_integral <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/integration.irp.f#L408>`_
|
||||||
|
function that calculates the following integral
|
||||||
|
\int_{\-infty}^{+\infty} x^n \exp(-p x^2) dx
|
||||||
|
|
||||||
|
|
||||||
|
`fact <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L63>`_
|
||||||
|
n!
|
||||||
|
|
||||||
|
|
||||||
|
`fact_inv <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L125>`_
|
||||||
|
1/n!
|
||||||
|
|
||||||
|
|
||||||
|
`find_rotation <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L149>`_
|
||||||
|
Find A.C = B
|
||||||
|
|
||||||
|
|
||||||
|
`find_triples_and_quadruples <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L206>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`gammln <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/need.irp.f#L271>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`gammp <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/need.irp.f#L133>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`gaussian_product <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/integration.irp.f#L184>`_
|
||||||
|
Gaussian product in 1D.
|
||||||
|
e^{-a (x-x_A)^2} e^{-b (x-x_B)^2} = K_{ab}^x e^{-p (x-x_P)^2}
|
||||||
|
|
||||||
|
|
||||||
|
`gaussian_product_x <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/integration.irp.f#L226>`_
|
||||||
|
Gaussian product in 1D.
|
||||||
|
e^{-a (x-x_A)^2} e^{-b (x-x_B)^2} = K_{ab}^x e^{-p (x-x_P)^2}
|
||||||
|
|
||||||
|
|
||||||
|
`gcf <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/need.irp.f#L211>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`get_pseudo_inverse <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L95>`_
|
||||||
|
Find C = A^-1
|
||||||
|
|
||||||
|
|
||||||
|
`give_explicit_poly_and_gaussian <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/integration.irp.f#L46>`_
|
||||||
|
Transforms the product of
|
||||||
|
(x-x_A)^a(1) (x-x_B)^b(1) (x-x_A)^a(2) (y-y_B)^b(2) (z-z_A)^a(3) (z-z_B)^b(3) exp(-(r-A)^2 alpha) exp(-(r-B)^2 beta)
|
||||||
|
into
|
||||||
|
fact_k * [ sum (l_x = 0,i_order(1)) P_new(l_x,1) * (x-P_center(1))^l_x ] exp (- p (x-P_center(1))^2 )
|
||||||
|
* [ sum (l_y = 0,i_order(2)) P_new(l_y,2) * (y-P_center(2))^l_y ] exp (- p (y-P_center(2))^2 )
|
||||||
|
* [ sum (l_z = 0,i_order(3)) P_new(l_z,3) * (z-P_center(3))^l_z ] exp (- p (z-P_center(3))^2 )
|
||||||
|
|
||||||
|
|
||||||
|
`give_explicit_poly_and_gaussian_double <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/integration.irp.f#L122>`_
|
||||||
|
Transforms the product of
|
||||||
|
(x-x_A)^a(1) (x-x_B)^b(1) (x-x_A)^a(2) (y-y_B)^b(2) (z-z_A)^a(3) (z-z_B)^b(3)
|
||||||
|
exp(-(r-A)^2 alpha) exp(-(r-B)^2 beta) exp(-(r-Nucl_center)^2 gama
|
||||||
|
.br
|
||||||
|
into
|
||||||
|
fact_k * [ sum (l_x = 0,i_order(1)) P_new(l_x,1) * (x-P_center(1))^l_x ] exp (- p (x-P_center(1))^2 )
|
||||||
|
* [ sum (l_y = 0,i_order(2)) P_new(l_y,2) * (y-P_center(2))^l_y ] exp (- p (y-P_center(2))^2 )
|
||||||
|
* [ sum (l_z = 0,i_order(3)) P_new(l_z,3) * (z-P_center(3))^l_z ] exp (- p (z-P_center(3))^2 )
|
||||||
|
|
||||||
|
|
||||||
|
`give_explicit_poly_and_gaussian_x <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/integration.irp.f#L1>`_
|
||||||
|
Transform the product of
|
||||||
|
(x-x_A)^a(1) (x-x_B)^b(1) (x-x_A)^a(2) (y-y_B)^b(2) (z-z_A)^a(3) (z-z_B)^b(3) exp(-(r-A)^2 alpha) exp(-(r-B)^2 beta)
|
||||||
|
into
|
||||||
|
fact_k (x-x_P)^iorder(1) (y-y_P)^iorder(2) (z-z_P)^iorder(3) exp(-p(r-P)^2)
|
||||||
|
|
||||||
|
|
||||||
|
`gser <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/need.irp.f#L167>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`h_apply_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/H_apply.irp.f_shell_27#L422>`_
|
||||||
|
Calls H_apply on the HF determinant and selects all connected single and double
|
||||||
|
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||||
|
|
||||||
|
|
||||||
|
`h_apply_mrcc_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/H_apply.irp.f_shell_27#L1>`_
|
||||||
|
Generate all double excitations of key_in using the bit masks of holes and
|
||||||
|
particles.
|
||||||
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
|
`h_apply_mrcc_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/H_apply.irp.f_shell_27#L273>`_
|
||||||
|
Generate all single excitations of key_in using the bit masks of holes and
|
||||||
|
particles.
|
||||||
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
|
`h_matrix_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L140>`_
|
||||||
|
Dressed H with Delta_ij
|
||||||
|
|
||||||
|
|
||||||
|
`h_u_0_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/davidson.irp.f#L360>`_
|
||||||
|
Computes v_0 = H|u_0>
|
||||||
|
.br
|
||||||
|
n : number of determinants
|
||||||
|
.br
|
||||||
|
H_jj : array of <j|H|j>
|
||||||
|
|
||||||
|
|
||||||
|
`heap_dsort <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/sort.irp.f_template_184#L210>`_
|
||||||
|
Sort array x(isize) using the heap sort algorithm.
|
||||||
|
iorder in input should be (1,2,3,...,isize), and in output
|
||||||
|
contains the new order of the elements.
|
||||||
|
|
||||||
|
|
||||||
|
`heap_dsort_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/sort.irp.f_template_184#L273>`_
|
||||||
|
Sort array x(isize) using the heap sort algorithm.
|
||||||
|
iorder in input should be (1,2,3,...,isize), and in output
|
||||||
|
contains the new order of the elements.
|
||||||
|
This is a version for very large arrays where the indices need
|
||||||
|
to be in integer*8 format
|
||||||
|
|
||||||
|
|
||||||
|
`heap_i2sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/sort.irp.f_template_184#L744>`_
|
||||||
|
Sort array x(isize) using the heap sort algorithm.
|
||||||
|
iorder in input should be (1,2,3,...,isize), and in output
|
||||||
|
contains the new order of the elements.
|
||||||
|
|
||||||
|
|
||||||
|
`heap_i2sort_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/sort.irp.f_template_184#L807>`_
|
||||||
|
Sort array x(isize) using the heap sort algorithm.
|
||||||
|
iorder in input should be (1,2,3,...,isize), and in output
|
||||||
|
contains the new order of the elements.
|
||||||
|
This is a version for very large arrays where the indices need
|
||||||
|
to be in integer*8 format
|
||||||
|
|
||||||
|
|
||||||
|
`heap_i8sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/sort.irp.f_template_184#L566>`_
|
||||||
|
Sort array x(isize) using the heap sort algorithm.
|
||||||
|
iorder in input should be (1,2,3,...,isize), and in output
|
||||||
|
contains the new order of the elements.
|
||||||
|
|
||||||
|
|
||||||
|
`heap_i8sort_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/sort.irp.f_template_184#L629>`_
|
||||||
|
Sort array x(isize) using the heap sort algorithm.
|
||||||
|
iorder in input should be (1,2,3,...,isize), and in output
|
||||||
|
contains the new order of the elements.
|
||||||
|
This is a version for very large arrays where the indices need
|
||||||
|
to be in integer*8 format
|
||||||
|
|
||||||
|
|
||||||
|
`heap_isort <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/sort.irp.f_template_184#L388>`_
|
||||||
|
Sort array x(isize) using the heap sort algorithm.
|
||||||
|
iorder in input should be (1,2,3,...,isize), and in output
|
||||||
|
contains the new order of the elements.
|
||||||
|
|
||||||
|
|
||||||
|
`heap_isort_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/sort.irp.f_template_184#L451>`_
|
||||||
|
Sort array x(isize) using the heap sort algorithm.
|
||||||
|
iorder in input should be (1,2,3,...,isize), and in output
|
||||||
|
contains the new order of the elements.
|
||||||
|
This is a version for very large arrays where the indices need
|
||||||
|
to be in integer*8 format
|
||||||
|
|
||||||
|
|
||||||
|
`heap_sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/sort.irp.f_template_184#L32>`_
|
||||||
|
Sort array x(isize) using the heap sort algorithm.
|
||||||
|
iorder in input should be (1,2,3,...,isize), and in output
|
||||||
|
contains the new order of the elements.
|
||||||
|
|
||||||
|
|
||||||
|
`heap_sort_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/sort.irp.f_template_184#L95>`_
|
||||||
|
Sort array x(isize) using the heap sort algorithm.
|
||||||
|
iorder in input should be (1,2,3,...,isize), and in output
|
||||||
|
contains the new order of the elements.
|
||||||
|
This is a version for very large arrays where the indices need
|
||||||
|
to be in integer*8 format
|
||||||
|
|
||||||
|
|
||||||
|
`hermite <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/integration.irp.f#L540>`_
|
||||||
|
Hermite polynomial
|
||||||
|
|
||||||
|
|
||||||
|
`i2radix_sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/sort.irp.f_template_450#L323>`_
|
||||||
|
Sort integer array x(isize) using the radix sort algorithm.
|
||||||
|
iorder in input should be (1,2,3,...,isize), and in output
|
||||||
|
contains the new order of the elements.
|
||||||
|
iradix should be -1 in input.
|
||||||
|
|
||||||
|
|
||||||
|
`i2set_order <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/sort.irp.f_template_216#L102>`_
|
||||||
|
array A has already been sorted, and iorder has contains the new order of
|
||||||
|
elements of A. This subroutine changes the order of x to match the new order of A.
|
||||||
|
|
||||||
|
|
||||||
|
`i2set_order_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/sort.irp.f_template_283#L271>`_
|
||||||
|
array A has already been sorted, and iorder has contains the new order of
|
||||||
|
elements of A. This subroutine changes the order of x to match the new order of A.
|
||||||
|
This is a version for very large arrays where the indices need
|
||||||
|
to be in integer*8 format
|
||||||
|
|
||||||
|
|
||||||
|
`i2sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/sort.irp.f_template_184#L873>`_
|
||||||
|
Sort array x(isize).
|
||||||
|
iorder in input should be (1,2,3,...,isize), and in output
|
||||||
|
contains the new order of the elements.
|
||||||
|
|
||||||
|
|
||||||
|
`i8radix_sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/sort.irp.f_template_450#L163>`_
|
||||||
|
Sort integer array x(isize) using the radix sort algorithm.
|
||||||
|
iorder in input should be (1,2,3,...,isize), and in output
|
||||||
|
contains the new order of the elements.
|
||||||
|
iradix should be -1 in input.
|
||||||
|
|
||||||
|
|
||||||
|
`i8radix_sort_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/sort.irp.f_template_450#L643>`_
|
||||||
|
Sort integer array x(isize) using the radix sort algorithm.
|
||||||
|
iorder in input should be (1,2,3,...,isize), and in output
|
||||||
|
contains the new order of the elements.
|
||||||
|
iradix should be -1 in input.
|
||||||
|
|
||||||
|
|
||||||
|
`i8set_order <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/sort.irp.f_template_216#L77>`_
|
||||||
|
array A has already been sorted, and iorder has contains the new order of
|
||||||
|
elements of A. This subroutine changes the order of x to match the new order of A.
|
||||||
|
|
||||||
|
|
||||||
|
`i8set_order_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/sort.irp.f_template_283#L212>`_
|
||||||
|
array A has already been sorted, and iorder has contains the new order of
|
||||||
|
elements of A. This subroutine changes the order of x to match the new order of A.
|
||||||
|
This is a version for very large arrays where the indices need
|
||||||
|
to be in integer*8 format
|
||||||
|
|
||||||
|
|
||||||
|
`i8sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/sort.irp.f_template_184#L695>`_
|
||||||
|
Sort array x(isize).
|
||||||
|
iorder in input should be (1,2,3,...,isize), and in output
|
||||||
|
contains the new order of the elements.
|
||||||
|
|
||||||
|
|
||||||
|
`insertion_dsort <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/sort.irp.f_template_184#L180>`_
|
||||||
|
Sort array x(isize) using the insertion sort algorithm.
|
||||||
|
iorder in input should be (1,2,3,...,isize), and in output
|
||||||
|
contains the new order of the elements.
|
||||||
|
|
||||||
|
|
||||||
|
`insertion_dsort_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/sort.irp.f_template_283#L61>`_
|
||||||
|
Sort array x(isize) using the insertion sort algorithm.
|
||||||
|
iorder in input should be (1,2,3,...,isize), and in output
|
||||||
|
contains the new order of the elements.
|
||||||
|
This is a version for very large arrays where the indices need
|
||||||
|
to be in integer*8 format
|
||||||
|
|
||||||
|
|
||||||
|
`insertion_i2sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/sort.irp.f_template_184#L714>`_
|
||||||
|
Sort array x(isize) using the insertion sort algorithm.
|
||||||
|
iorder in input should be (1,2,3,...,isize), and in output
|
||||||
|
contains the new order of the elements.
|
||||||
|
|
||||||
|
|
||||||
|
`insertion_i2sort_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/sort.irp.f_template_283#L238>`_
|
||||||
|
Sort array x(isize) using the insertion sort algorithm.
|
||||||
|
iorder in input should be (1,2,3,...,isize), and in output
|
||||||
|
contains the new order of the elements.
|
||||||
|
This is a version for very large arrays where the indices need
|
||||||
|
to be in integer*8 format
|
||||||
|
|
||||||
|
|
||||||
|
`insertion_i8sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/sort.irp.f_template_184#L536>`_
|
||||||
|
Sort array x(isize) using the insertion sort algorithm.
|
||||||
|
iorder in input should be (1,2,3,...,isize), and in output
|
||||||
|
contains the new order of the elements.
|
||||||
|
|
||||||
|
|
||||||
|
`insertion_i8sort_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/sort.irp.f_template_283#L179>`_
|
||||||
|
Sort array x(isize) using the insertion sort algorithm.
|
||||||
|
iorder in input should be (1,2,3,...,isize), and in output
|
||||||
|
contains the new order of the elements.
|
||||||
|
This is a version for very large arrays where the indices need
|
||||||
|
to be in integer*8 format
|
||||||
|
|
||||||
|
|
||||||
|
`insertion_isort <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/sort.irp.f_template_184#L358>`_
|
||||||
|
Sort array x(isize) using the insertion sort algorithm.
|
||||||
|
iorder in input should be (1,2,3,...,isize), and in output
|
||||||
|
contains the new order of the elements.
|
||||||
|
|
||||||
|
|
||||||
|
`insertion_isort_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/sort.irp.f_template_283#L120>`_
|
||||||
|
Sort array x(isize) using the insertion sort algorithm.
|
||||||
|
iorder in input should be (1,2,3,...,isize), and in output
|
||||||
|
contains the new order of the elements.
|
||||||
|
This is a version for very large arrays where the indices need
|
||||||
|
to be in integer*8 format
|
||||||
|
|
||||||
|
|
||||||
|
`insertion_sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/sort.irp.f_template_184#L2>`_
|
||||||
|
Sort array x(isize) using the insertion sort algorithm.
|
||||||
|
iorder in input should be (1,2,3,...,isize), and in output
|
||||||
|
contains the new order of the elements.
|
||||||
|
|
||||||
|
|
||||||
|
`insertion_sort_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/sort.irp.f_template_283#L2>`_
|
||||||
|
Sort array x(isize) using the insertion sort algorithm.
|
||||||
|
iorder in input should be (1,2,3,...,isize), and in output
|
||||||
|
contains the new order of the elements.
|
||||||
|
This is a version for very large arrays where the indices need
|
||||||
|
to be in integer*8 format
|
||||||
|
|
||||||
|
|
||||||
|
`inv_int <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L257>`_
|
||||||
|
1/i
|
||||||
|
|
||||||
|
|
||||||
|
`iradix_sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/sort.irp.f_template_450#L3>`_
|
||||||
|
Sort integer array x(isize) using the radix sort algorithm.
|
||||||
|
iorder in input should be (1,2,3,...,isize), and in output
|
||||||
|
contains the new order of the elements.
|
||||||
|
iradix should be -1 in input.
|
||||||
|
|
||||||
|
|
||||||
|
`iradix_sort_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/sort.irp.f_template_450#L483>`_
|
||||||
|
Sort integer array x(isize) using the radix sort algorithm.
|
||||||
|
iorder in input should be (1,2,3,...,isize), and in output
|
||||||
|
contains the new order of the elements.
|
||||||
|
iradix should be -1 in input.
|
||||||
|
|
||||||
|
|
||||||
|
`iset_order <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/sort.irp.f_template_216#L52>`_
|
||||||
|
array A has already been sorted, and iorder has contains the new order of
|
||||||
|
elements of A. This subroutine changes the order of x to match the new order of A.
|
||||||
|
|
||||||
|
|
||||||
|
`iset_order_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/sort.irp.f_template_283#L153>`_
|
||||||
|
array A has already been sorted, and iorder has contains the new order of
|
||||||
|
elements of A. This subroutine changes the order of x to match the new order of A.
|
||||||
|
This is a version for very large arrays where the indices need
|
||||||
|
to be in integer*8 format
|
||||||
|
|
||||||
|
|
||||||
|
`isort <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/sort.irp.f_template_184#L517>`_
|
||||||
|
Sort array x(isize).
|
||||||
|
iorder in input should be (1,2,3,...,isize), and in output
|
||||||
|
contains the new order of the elements.
|
||||||
|
|
||||||
|
|
||||||
|
`lambda_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L5>`_
|
||||||
|
cm/<Psi_0|H|D_m> or perturbative 1/Delta_E(m)
|
||||||
|
|
||||||
|
|
||||||
|
`lambda_mrcc_tmp <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L81>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`lambda_pert <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L6>`_
|
||||||
|
cm/<Psi_0|H|D_m> or perturbative 1/Delta_E(m)
|
||||||
|
|
||||||
|
|
||||||
|
`lapack_diag <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L247>`_
|
||||||
|
Diagonalize matrix H
|
||||||
|
.br
|
||||||
|
H is untouched between input and ouptut
|
||||||
|
.br
|
||||||
|
eigevalues(i) = ith lowest eigenvalue of the H matrix
|
||||||
|
.br
|
||||||
|
eigvectors(i,j) = <i|psi_j> where i is the basis function and psi_j is the j th eigenvector
|
||||||
|
.br
|
||||||
|
|
||||||
|
|
||||||
|
`lapack_diag_s2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L310>`_
|
||||||
|
Diagonalize matrix H
|
||||||
|
.br
|
||||||
|
H is untouched between input and ouptut
|
||||||
|
.br
|
||||||
|
eigevalues(i) = ith lowest eigenvalue of the H matrix
|
||||||
|
.br
|
||||||
|
eigvectors(i,j) = <i|psi_j> where i is the basis function and psi_j is the j th eigenvector
|
||||||
|
.br
|
||||||
|
|
||||||
|
|
||||||
|
`lapack_diagd <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L180>`_
|
||||||
|
Diagonalize matrix H
|
||||||
|
.br
|
||||||
|
H is untouched between input and ouptut
|
||||||
|
.br
|
||||||
|
eigevalues(i) = ith lowest eigenvalue of the H matrix
|
||||||
|
.br
|
||||||
|
eigvectors(i,j) = <i|psi_j> where i is the basis function and psi_j is the j th eigenvector
|
||||||
|
.br
|
||||||
|
|
||||||
|
|
||||||
|
`lapack_partial_diag <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L376>`_
|
||||||
|
Diagonalize matrix H
|
||||||
|
.br
|
||||||
|
H is untouched between input and ouptut
|
||||||
|
.br
|
||||||
|
eigevalues(i) = ith lowest eigenvalue of the H matrix
|
||||||
|
.br
|
||||||
|
eigvectors(i,j) = <i|psi_j> where i is the basis function and psi_j is the j th eigenvector
|
||||||
|
.br
|
||||||
|
|
||||||
|
|
||||||
|
`logfact <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L93>`_
|
||||||
|
n!
|
||||||
|
|
||||||
|
|
||||||
|
`mrcc_dress <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L15>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`mrcc_dress_simple <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L160>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`mrcc_iterations <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_general.irp.f#L7>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`multiply_poly <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/integration.irp.f#L264>`_
|
||||||
|
Multiply two polynomials
|
||||||
|
D(t) =! D(t) +( B(t)*C(t))
|
||||||
|
|
||||||
|
|
||||||
|
`normalize <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L356>`_
|
||||||
|
Normalizes vector u
|
||||||
|
u is expected to be aligned in memory.
|
||||||
|
|
||||||
|
|
||||||
|
`nproc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L283>`_
|
||||||
|
Number of current OpenMP threads
|
||||||
|
|
||||||
|
|
||||||
|
`ortho_lowdin <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L1>`_
|
||||||
|
Compute C_new=C_old.S^-1/2 canonical orthogonalization.
|
||||||
|
.br
|
||||||
|
overlap : overlap matrix
|
||||||
|
.br
|
||||||
|
LDA : leftmost dimension of overlap array
|
||||||
|
.br
|
||||||
|
N : Overlap matrix is NxN (array is (LDA,N) )
|
||||||
|
.br
|
||||||
|
C : Coefficients of the vectors to orthogonalize. On exit,
|
||||||
|
orthogonal vectors
|
||||||
|
.br
|
||||||
|
LDC : leftmost dimension of C
|
||||||
|
.br
|
||||||
|
m : Coefficients matrix is MxN, ( array is (LDC,N) )
|
||||||
|
.br
|
||||||
|
|
||||||
|
|
||||||
|
`oscillations <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L86>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`overlap_a_b_c <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/one_e_integration.irp.f#L35>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`overlap_gaussian_x <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/one_e_integration.irp.f#L1>`_
|
||||||
|
.. math::
|
||||||
|
.br
|
||||||
|
\sum_{-infty}^{+infty} (x-A_x)^ax (x-B_x)^bx exp(-alpha(x-A_x)^2) exp(-beta(x-B_X)^2) dx
|
||||||
|
.br
|
||||||
|
|
||||||
|
|
||||||
|
`overlap_gaussian_xyz <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/one_e_integration.irp.f#L113>`_
|
||||||
|
.. math::
|
||||||
|
.br
|
||||||
|
S_x = \int (x-A_x)^{a_x} exp(-\alpha(x-A_x)^2) (x-B_x)^{b_x} exp(-beta(x-B_x)^2) dx \\
|
||||||
|
S = S_x S_y S_z
|
||||||
|
.br
|
||||||
|
|
||||||
|
|
||||||
|
`overlap_x_abs <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/one_e_integration.irp.f#L175>`_
|
||||||
|
.. math ::
|
||||||
|
.br
|
||||||
|
\int_{-infty}^{+infty} (x-A_center)^(power_A) * (x-B_center)^power_B * exp(-alpha(x-A_center)^2) * exp(-beta(x-B_center)^2) dx
|
||||||
|
.br
|
||||||
|
|
||||||
|
|
||||||
|
`pert_determinants <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L1>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`progress_active <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/progress.irp.f#L29>`_
|
||||||
|
Current status for displaying progress bars. Global variable.
|
||||||
|
|
||||||
|
|
||||||
|
`progress_bar <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/progress.irp.f#L27>`_
|
||||||
|
Current status for displaying progress bars. Global variable.
|
||||||
|
|
||||||
|
|
||||||
|
`progress_timeout <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/progress.irp.f#L28>`_
|
||||||
|
Current status for displaying progress bars. Global variable.
|
||||||
|
|
||||||
|
|
||||||
|
`progress_title <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/progress.irp.f#L31>`_
|
||||||
|
Current status for displaying progress bars. Global variable.
|
||||||
|
|
||||||
|
|
||||||
|
`progress_value <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/progress.irp.f#L30>`_
|
||||||
|
Current status for displaying progress bars. Global variable.
|
||||||
|
|
||||||
|
|
||||||
|
`psi_ref_lock <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L3>`_
|
||||||
|
Locks on ref determinants to fill delta_ij
|
||||||
|
|
||||||
|
|
||||||
|
`recentered_poly2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/integration.irp.f#L363>`_
|
||||||
|
Recenter two polynomials
|
||||||
|
|
||||||
|
|
||||||
|
`rint <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/integration.irp.f#L436>`_
|
||||||
|
.. math::
|
||||||
|
.br
|
||||||
|
\int_0^1 dx \exp(-p x^2) x^n
|
||||||
|
.br
|
||||||
|
|
||||||
|
|
||||||
|
`rint1 <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/integration.irp.f#L596>`_
|
||||||
|
Standard version of rint
|
||||||
|
|
||||||
|
|
||||||
|
`rint_large_n <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/integration.irp.f#L565>`_
|
||||||
|
Version of rint for large values of n
|
||||||
|
|
||||||
|
|
||||||
|
`rint_sum <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/integration.irp.f#L484>`_
|
||||||
|
Needed for the calculation of two-electron integrals.
|
||||||
|
|
||||||
|
|
||||||
|
`rinteg <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/need.irp.f#L47>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`rintgauss <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/need.irp.f#L31>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`run_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_general.irp.f#L1>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`run_progress <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/progress.irp.f#L45>`_
|
||||||
|
Display a progress bar with documentation of what is happening
|
||||||
|
|
||||||
|
|
||||||
|
`sabpartial <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/need.irp.f#L2>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`set_generators_bitmasks_as_holes_and_particles <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_general.irp.f#L69>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`set_order <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/sort.irp.f_template_216#L2>`_
|
||||||
|
array A has already been sorted, and iorder has contains the new order of
|
||||||
|
elements of A. This subroutine changes the order of x to match the new order of A.
|
||||||
|
|
||||||
|
|
||||||
|
`set_order_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/sort.irp.f_template_283#L35>`_
|
||||||
|
array A has already been sorted, and iorder has contains the new order of
|
||||||
|
elements of A. This subroutine changes the order of x to match the new order of A.
|
||||||
|
This is a version for very large arrays where the indices need
|
||||||
|
to be in integer*8 format
|
||||||
|
|
||||||
|
|
||||||
|
`set_zero_extra_diag <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L433>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/sort.irp.f_template_184#L161>`_
|
||||||
|
Sort array x(isize).
|
||||||
|
iorder in input should be (1,2,3,...,isize), and in output
|
||||||
|
contains the new order of the elements.
|
||||||
|
|
||||||
|
|
||||||
|
`start_progress <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/progress.irp.f#L1>`_
|
||||||
|
Starts the progress bar
|
||||||
|
|
||||||
|
|
||||||
|
`stop_progress <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/progress.irp.f#L19>`_
|
||||||
|
Stop the progress bar
|
||||||
|
|
||||||
|
|
||||||
|
`trap_signals <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/abort.irp.f#L19>`_
|
||||||
|
What to do when a signal is caught. Here, trap Ctrl-C and call the control_C subroutine.
|
||||||
|
|
||||||
|
|
||||||
|
`u_dot_u <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L325>`_
|
||||||
|
Compute <u|u>
|
||||||
|
|
||||||
|
|
||||||
|
`u_dot_v <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L299>`_
|
||||||
|
Compute <u|v>
|
||||||
|
|
||||||
|
|
||||||
|
`wall_time <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L268>`_
|
||||||
|
The equivalent of cpu_time, but for the wall time.
|
||||||
|
|
||||||
|
|
||||||
|
`write_git_log <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L243>`_
|
||||||
|
Write the last git commit in file iunit.
|
||||||
|
|
||||||
|
Before Width: | Height: | Size: 106 KiB After Width: | Height: | Size: 110 KiB |
@ -112,42 +112,42 @@ Documentation
|
|||||||
routine.
|
routine.
|
||||||
|
|
||||||
|
|
||||||
`perturb_buffer_by_mono_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L896>`_
|
`perturb_buffer_by_mono_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L56>`_
|
||||||
Applly pertubration ``dipole_moment_z`` to the buffer of determinants generated in the H_apply
|
Applly pertubration ``dipole_moment_z`` to the buffer of determinants generated in the H_apply
|
||||||
routine.
|
routine.
|
||||||
|
|
||||||
|
|
||||||
`perturb_buffer_by_mono_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L686>`_
|
`perturb_buffer_by_mono_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L266>`_
|
||||||
Applly pertubration ``epstein_nesbet`` to the buffer of determinants generated in the H_apply
|
Applly pertubration ``epstein_nesbet`` to the buffer of determinants generated in the H_apply
|
||||||
routine.
|
routine.
|
||||||
|
|
||||||
|
|
||||||
`perturb_buffer_by_mono_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L791>`_
|
`perturb_buffer_by_mono_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L371>`_
|
||||||
Applly pertubration ``epstein_nesbet_2x2`` to the buffer of determinants generated in the H_apply
|
Applly pertubration ``epstein_nesbet_2x2`` to the buffer of determinants generated in the H_apply
|
||||||
routine.
|
routine.
|
||||||
|
|
||||||
|
|
||||||
`perturb_buffer_by_mono_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L581>`_
|
`perturb_buffer_by_mono_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L896>`_
|
||||||
Applly pertubration ``epstein_nesbet_sc2`` to the buffer of determinants generated in the H_apply
|
Applly pertubration ``epstein_nesbet_sc2`` to the buffer of determinants generated in the H_apply
|
||||||
routine.
|
routine.
|
||||||
|
|
||||||
|
|
||||||
`perturb_buffer_by_mono_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L476>`_
|
`perturb_buffer_by_mono_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L791>`_
|
||||||
Applly pertubration ``epstein_nesbet_sc2_no_projected`` to the buffer of determinants generated in the H_apply
|
Applly pertubration ``epstein_nesbet_sc2_no_projected`` to the buffer of determinants generated in the H_apply
|
||||||
routine.
|
routine.
|
||||||
|
|
||||||
|
|
||||||
`perturb_buffer_by_mono_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L371>`_
|
`perturb_buffer_by_mono_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L686>`_
|
||||||
Applly pertubration ``epstein_nesbet_sc2_projected`` to the buffer of determinants generated in the H_apply
|
Applly pertubration ``epstein_nesbet_sc2_projected`` to the buffer of determinants generated in the H_apply
|
||||||
routine.
|
routine.
|
||||||
|
|
||||||
|
|
||||||
`perturb_buffer_by_mono_h_core <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L266>`_
|
`perturb_buffer_by_mono_h_core <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L476>`_
|
||||||
Applly pertubration ``h_core`` to the buffer of determinants generated in the H_apply
|
Applly pertubration ``h_core`` to the buffer of determinants generated in the H_apply
|
||||||
routine.
|
routine.
|
||||||
|
|
||||||
|
|
||||||
`perturb_buffer_by_mono_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L56>`_
|
`perturb_buffer_by_mono_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L581>`_
|
||||||
Applly pertubration ``moller_plesset`` to the buffer of determinants generated in the H_apply
|
Applly pertubration ``moller_plesset`` to the buffer of determinants generated in the H_apply
|
||||||
routine.
|
routine.
|
||||||
|
|
||||||
@ -157,42 +157,42 @@ Documentation
|
|||||||
routine.
|
routine.
|
||||||
|
|
||||||
|
|
||||||
`perturb_buffer_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L845>`_
|
`perturb_buffer_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L5>`_
|
||||||
Applly pertubration ``dipole_moment_z`` to the buffer of determinants generated in the H_apply
|
Applly pertubration ``dipole_moment_z`` to the buffer of determinants generated in the H_apply
|
||||||
routine.
|
routine.
|
||||||
|
|
||||||
|
|
||||||
`perturb_buffer_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L635>`_
|
`perturb_buffer_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L215>`_
|
||||||
Applly pertubration ``epstein_nesbet`` to the buffer of determinants generated in the H_apply
|
Applly pertubration ``epstein_nesbet`` to the buffer of determinants generated in the H_apply
|
||||||
routine.
|
routine.
|
||||||
|
|
||||||
|
|
||||||
`perturb_buffer_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L740>`_
|
`perturb_buffer_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L320>`_
|
||||||
Applly pertubration ``epstein_nesbet_2x2`` to the buffer of determinants generated in the H_apply
|
Applly pertubration ``epstein_nesbet_2x2`` to the buffer of determinants generated in the H_apply
|
||||||
routine.
|
routine.
|
||||||
|
|
||||||
|
|
||||||
`perturb_buffer_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L530>`_
|
`perturb_buffer_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L845>`_
|
||||||
Applly pertubration ``epstein_nesbet_sc2`` to the buffer of determinants generated in the H_apply
|
Applly pertubration ``epstein_nesbet_sc2`` to the buffer of determinants generated in the H_apply
|
||||||
routine.
|
routine.
|
||||||
|
|
||||||
|
|
||||||
`perturb_buffer_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L425>`_
|
`perturb_buffer_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L740>`_
|
||||||
Applly pertubration ``epstein_nesbet_sc2_no_projected`` to the buffer of determinants generated in the H_apply
|
Applly pertubration ``epstein_nesbet_sc2_no_projected`` to the buffer of determinants generated in the H_apply
|
||||||
routine.
|
routine.
|
||||||
|
|
||||||
|
|
||||||
`perturb_buffer_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L320>`_
|
`perturb_buffer_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L635>`_
|
||||||
Applly pertubration ``epstein_nesbet_sc2_projected`` to the buffer of determinants generated in the H_apply
|
Applly pertubration ``epstein_nesbet_sc2_projected`` to the buffer of determinants generated in the H_apply
|
||||||
routine.
|
routine.
|
||||||
|
|
||||||
|
|
||||||
`perturb_buffer_h_core <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L215>`_
|
`perturb_buffer_h_core <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L425>`_
|
||||||
Applly pertubration ``h_core`` to the buffer of determinants generated in the H_apply
|
Applly pertubration ``h_core`` to the buffer of determinants generated in the H_apply
|
||||||
routine.
|
routine.
|
||||||
|
|
||||||
|
|
||||||
`perturb_buffer_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L5>`_
|
`perturb_buffer_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L530>`_
|
||||||
Applly pertubration ``moller_plesset`` to the buffer of determinants generated in the H_apply
|
Applly pertubration ``moller_plesset`` to the buffer of determinants generated in the H_apply
|
||||||
routine.
|
routine.
|
||||||
|
|
||||||
|
Before Width: | Height: | Size: 76 KiB After Width: | Height: | Size: 78 KiB |
Before Width: | Height: | Size: 60 KiB After Width: | Height: | Size: 62 KiB |
@ -49,3 +49,46 @@ Needed Modules
|
|||||||
|
|
||||||
* `Psiref_Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils>`_
|
* `Psiref_Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils>`_
|
||||||
|
|
||||||
|
Needed Modules
|
||||||
|
==============
|
||||||
|
.. Do not edit this section It was auto-generated
|
||||||
|
.. by the `update_README.py` script.
|
||||||
|
|
||||||
|
|
||||||
|
.. image:: tree_dependency.png
|
||||||
|
|
||||||
|
* `Psiref_Utils <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils>`_
|
||||||
|
|
||||||
|
Documentation
|
||||||
|
=============
|
||||||
|
.. Do not edit this section It was auto-generated
|
||||||
|
.. by the `update_README.py` script.
|
||||||
|
|
||||||
|
|
||||||
|
`idx_ref <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_CAS/psi_ref.irp.f#L5>`_
|
||||||
|
CAS wave function, defined from the application of the CAS bitmask on the
|
||||||
|
determinants. idx_cas gives the indice of the CAS determinant in psi_det.
|
||||||
|
|
||||||
|
|
||||||
|
`n_det_ref <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_CAS/psi_ref.irp.f#L6>`_
|
||||||
|
CAS wave function, defined from the application of the CAS bitmask on the
|
||||||
|
determinants. idx_cas gives the indice of the CAS determinant in psi_det.
|
||||||
|
|
||||||
|
|
||||||
|
`psi_ref <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_CAS/psi_ref.irp.f#L3>`_
|
||||||
|
CAS wave function, defined from the application of the CAS bitmask on the
|
||||||
|
determinants. idx_cas gives the indice of the CAS determinant in psi_det.
|
||||||
|
|
||||||
|
|
||||||
|
`psi_ref_coef <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_CAS/psi_ref.irp.f#L4>`_
|
||||||
|
CAS wave function, defined from the application of the CAS bitmask on the
|
||||||
|
determinants. idx_cas gives the indice of the CAS determinant in psi_det.
|
||||||
|
|
||||||
|
|
||||||
|
`psi_ref_coef_restart <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_CAS/psi_ref.irp.f#L30>`_
|
||||||
|
Projection of the CAS wave function on the restart wave function.
|
||||||
|
|
||||||
|
|
||||||
|
`psi_ref_restart <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_CAS/psi_ref.irp.f#L29>`_
|
||||||
|
Projection of the CAS wave function on the restart wave function.
|
||||||
|
|
||||||
|
Before Width: | Height: | Size: 7.4 KiB After Width: | Height: | Size: 7.6 KiB |
@ -119,3 +119,740 @@ Documentation
|
|||||||
Reference determinants sorted to accelerate the search of a random determinant in the wave
|
Reference determinants sorted to accelerate the search of a random determinant in the wave
|
||||||
function.
|
function.
|
||||||
|
|
||||||
|
Documentation
|
||||||
|
=============
|
||||||
|
.. Do not edit this section It was auto-generated
|
||||||
|
.. by the `update_README.py` script.
|
||||||
|
|
||||||
|
|
||||||
|
`a_coef <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/need.irp.f#L252>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`abort_all <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/abort.irp.f#L1>`_
|
||||||
|
If True, all the calculation is aborted
|
||||||
|
|
||||||
|
|
||||||
|
`abort_here <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/abort.irp.f#L11>`_
|
||||||
|
If True, all the calculation is aborted
|
||||||
|
|
||||||
|
|
||||||
|
`add_poly <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/integration.irp.f#L306>`_
|
||||||
|
Add two polynomials
|
||||||
|
D(t) =! D(t) +( B(t)+C(t))
|
||||||
|
|
||||||
|
|
||||||
|
`add_poly_multiply <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/integration.irp.f#L334>`_
|
||||||
|
Add a polynomial multiplied by a constant
|
||||||
|
D(t) =! D(t) +( cst * B(t))
|
||||||
|
|
||||||
|
|
||||||
|
`align_double <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L48>`_
|
||||||
|
Compute 1st dimension such that it is aligned for vectorization.
|
||||||
|
|
||||||
|
|
||||||
|
`apply_rotation <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L168>`_
|
||||||
|
Apply the rotation found by find_rotation
|
||||||
|
|
||||||
|
|
||||||
|
`approx_dble <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L380>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`b_coef <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/need.irp.f#L257>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`binom <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L31>`_
|
||||||
|
Binomial coefficients
|
||||||
|
|
||||||
|
|
||||||
|
`binom_func <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L1>`_
|
||||||
|
.. math ::
|
||||||
|
.br
|
||||||
|
\frac{i!}{j!(i-j)!}
|
||||||
|
.br
|
||||||
|
|
||||||
|
|
||||||
|
`binom_transp <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L32>`_
|
||||||
|
Binomial coefficients
|
||||||
|
|
||||||
|
|
||||||
|
`catch_signal <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/abort.irp.f#L30>`_
|
||||||
|
What to do on Ctrl-C. If two Ctrl-C are pressed within 1 sec, the calculation if aborted.
|
||||||
|
|
||||||
|
|
||||||
|
`dble_fact <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L138>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`dble_fact_even <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L155>`_
|
||||||
|
n!!
|
||||||
|
|
||||||
|
|
||||||
|
`dble_fact_odd <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L176>`_
|
||||||
|
n!!
|
||||||
|
|
||||||
|
|
||||||
|
`dble_logfact <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L210>`_
|
||||||
|
n!!
|
||||||
|
|
||||||
|
|
||||||
|
`ddfact2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/need.irp.f#L243>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`dset_order <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_216#L27>`_
|
||||||
|
array A has already been sorted, and iorder has contains the new order of
|
||||||
|
elements of A. This subroutine changes the order of x to match the new order of A.
|
||||||
|
|
||||||
|
|
||||||
|
`dset_order_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_283#L94>`_
|
||||||
|
array A has already been sorted, and iorder has contains the new order of
|
||||||
|
elements of A. This subroutine changes the order of x to match the new order of A.
|
||||||
|
This is a version for very large arrays where the indices need
|
||||||
|
to be in integer*8 format
|
||||||
|
|
||||||
|
|
||||||
|
`dsort <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_184#L339>`_
|
||||||
|
Sort array x(isize).
|
||||||
|
iorder in input should be (1,2,3,...,isize), and in output
|
||||||
|
contains the new order of the elements.
|
||||||
|
|
||||||
|
|
||||||
|
`erf0 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/need.irp.f#L105>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`f_integral <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/integration.irp.f#L408>`_
|
||||||
|
function that calculates the following integral
|
||||||
|
\int_{\-infty}^{+\infty} x^n \exp(-p x^2) dx
|
||||||
|
|
||||||
|
|
||||||
|
`fact <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L63>`_
|
||||||
|
n!
|
||||||
|
|
||||||
|
|
||||||
|
`fact_inv <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L125>`_
|
||||||
|
1/n!
|
||||||
|
|
||||||
|
|
||||||
|
`find_rotation <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L149>`_
|
||||||
|
Find A.C = B
|
||||||
|
|
||||||
|
|
||||||
|
`gammln <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/need.irp.f#L271>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`gammp <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/need.irp.f#L133>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`gaussian_product <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/integration.irp.f#L184>`_
|
||||||
|
Gaussian product in 1D.
|
||||||
|
e^{-a (x-x_A)^2} e^{-b (x-x_B)^2} = K_{ab}^x e^{-p (x-x_P)^2}
|
||||||
|
|
||||||
|
|
||||||
|
`gaussian_product_x <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/integration.irp.f#L226>`_
|
||||||
|
Gaussian product in 1D.
|
||||||
|
e^{-a (x-x_A)^2} e^{-b (x-x_B)^2} = K_{ab}^x e^{-p (x-x_P)^2}
|
||||||
|
|
||||||
|
|
||||||
|
`gcf <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/need.irp.f#L211>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`get_index_in_psi_ref_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L182>`_
|
||||||
|
Returns the index of the determinant in the ``psi_ref_sorted_bit`` array
|
||||||
|
|
||||||
|
|
||||||
|
`get_pseudo_inverse <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L95>`_
|
||||||
|
Find C = A^-1
|
||||||
|
|
||||||
|
|
||||||
|
`give_explicit_poly_and_gaussian <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/integration.irp.f#L46>`_
|
||||||
|
Transforms the product of
|
||||||
|
(x-x_A)^a(1) (x-x_B)^b(1) (x-x_A)^a(2) (y-y_B)^b(2) (z-z_A)^a(3) (z-z_B)^b(3) exp(-(r-A)^2 alpha) exp(-(r-B)^2 beta)
|
||||||
|
into
|
||||||
|
fact_k * [ sum (l_x = 0,i_order(1)) P_new(l_x,1) * (x-P_center(1))^l_x ] exp (- p (x-P_center(1))^2 )
|
||||||
|
* [ sum (l_y = 0,i_order(2)) P_new(l_y,2) * (y-P_center(2))^l_y ] exp (- p (y-P_center(2))^2 )
|
||||||
|
* [ sum (l_z = 0,i_order(3)) P_new(l_z,3) * (z-P_center(3))^l_z ] exp (- p (z-P_center(3))^2 )
|
||||||
|
|
||||||
|
|
||||||
|
`give_explicit_poly_and_gaussian_double <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/integration.irp.f#L122>`_
|
||||||
|
Transforms the product of
|
||||||
|
(x-x_A)^a(1) (x-x_B)^b(1) (x-x_A)^a(2) (y-y_B)^b(2) (z-z_A)^a(3) (z-z_B)^b(3)
|
||||||
|
exp(-(r-A)^2 alpha) exp(-(r-B)^2 beta) exp(-(r-Nucl_center)^2 gama
|
||||||
|
.br
|
||||||
|
into
|
||||||
|
fact_k * [ sum (l_x = 0,i_order(1)) P_new(l_x,1) * (x-P_center(1))^l_x ] exp (- p (x-P_center(1))^2 )
|
||||||
|
* [ sum (l_y = 0,i_order(2)) P_new(l_y,2) * (y-P_center(2))^l_y ] exp (- p (y-P_center(2))^2 )
|
||||||
|
* [ sum (l_z = 0,i_order(3)) P_new(l_z,3) * (z-P_center(3))^l_z ] exp (- p (z-P_center(3))^2 )
|
||||||
|
|
||||||
|
|
||||||
|
`give_explicit_poly_and_gaussian_x <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/integration.irp.f#L1>`_
|
||||||
|
Transform the product of
|
||||||
|
(x-x_A)^a(1) (x-x_B)^b(1) (x-x_A)^a(2) (y-y_B)^b(2) (z-z_A)^a(3) (z-z_B)^b(3) exp(-(r-A)^2 alpha) exp(-(r-B)^2 beta)
|
||||||
|
into
|
||||||
|
fact_k (x-x_P)^iorder(1) (y-y_P)^iorder(2) (z-z_P)^iorder(3) exp(-p(r-P)^2)
|
||||||
|
|
||||||
|
|
||||||
|
`gser <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/need.irp.f#L167>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`h_matrix_ref <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L116>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`heap_dsort <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_184#L210>`_
|
||||||
|
Sort array x(isize) using the heap sort algorithm.
|
||||||
|
iorder in input should be (1,2,3,...,isize), and in output
|
||||||
|
contains the new order of the elements.
|
||||||
|
|
||||||
|
|
||||||
|
`heap_dsort_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_184#L273>`_
|
||||||
|
Sort array x(isize) using the heap sort algorithm.
|
||||||
|
iorder in input should be (1,2,3,...,isize), and in output
|
||||||
|
contains the new order of the elements.
|
||||||
|
This is a version for very large arrays where the indices need
|
||||||
|
to be in integer*8 format
|
||||||
|
|
||||||
|
|
||||||
|
`heap_i2sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_184#L744>`_
|
||||||
|
Sort array x(isize) using the heap sort algorithm.
|
||||||
|
iorder in input should be (1,2,3,...,isize), and in output
|
||||||
|
contains the new order of the elements.
|
||||||
|
|
||||||
|
|
||||||
|
`heap_i2sort_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_184#L807>`_
|
||||||
|
Sort array x(isize) using the heap sort algorithm.
|
||||||
|
iorder in input should be (1,2,3,...,isize), and in output
|
||||||
|
contains the new order of the elements.
|
||||||
|
This is a version for very large arrays where the indices need
|
||||||
|
to be in integer*8 format
|
||||||
|
|
||||||
|
|
||||||
|
`heap_i8sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_184#L566>`_
|
||||||
|
Sort array x(isize) using the heap sort algorithm.
|
||||||
|
iorder in input should be (1,2,3,...,isize), and in output
|
||||||
|
contains the new order of the elements.
|
||||||
|
|
||||||
|
|
||||||
|
`heap_i8sort_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_184#L629>`_
|
||||||
|
Sort array x(isize) using the heap sort algorithm.
|
||||||
|
iorder in input should be (1,2,3,...,isize), and in output
|
||||||
|
contains the new order of the elements.
|
||||||
|
This is a version for very large arrays where the indices need
|
||||||
|
to be in integer*8 format
|
||||||
|
|
||||||
|
|
||||||
|
`heap_isort <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_184#L388>`_
|
||||||
|
Sort array x(isize) using the heap sort algorithm.
|
||||||
|
iorder in input should be (1,2,3,...,isize), and in output
|
||||||
|
contains the new order of the elements.
|
||||||
|
|
||||||
|
|
||||||
|
`heap_isort_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_184#L451>`_
|
||||||
|
Sort array x(isize) using the heap sort algorithm.
|
||||||
|
iorder in input should be (1,2,3,...,isize), and in output
|
||||||
|
contains the new order of the elements.
|
||||||
|
This is a version for very large arrays where the indices need
|
||||||
|
to be in integer*8 format
|
||||||
|
|
||||||
|
|
||||||
|
`heap_sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_184#L32>`_
|
||||||
|
Sort array x(isize) using the heap sort algorithm.
|
||||||
|
iorder in input should be (1,2,3,...,isize), and in output
|
||||||
|
contains the new order of the elements.
|
||||||
|
|
||||||
|
|
||||||
|
`heap_sort_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_184#L95>`_
|
||||||
|
Sort array x(isize) using the heap sort algorithm.
|
||||||
|
iorder in input should be (1,2,3,...,isize), and in output
|
||||||
|
contains the new order of the elements.
|
||||||
|
This is a version for very large arrays where the indices need
|
||||||
|
to be in integer*8 format
|
||||||
|
|
||||||
|
|
||||||
|
`hermite <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/integration.irp.f#L540>`_
|
||||||
|
Hermite polynomial
|
||||||
|
|
||||||
|
|
||||||
|
`holes_operators <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_excitations_operators.irp.f#L3>`_
|
||||||
|
holes_operators represents an array of integers where all the holes have
|
||||||
|
been done going from psi_ref to psi_non_ref
|
||||||
|
particles_operators represents an array of integers where all the particles have
|
||||||
|
been done going from psi_ref to psi_non_ref
|
||||||
|
|
||||||
|
|
||||||
|
`i2radix_sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_450#L323>`_
|
||||||
|
Sort integer array x(isize) using the radix sort algorithm.
|
||||||
|
iorder in input should be (1,2,3,...,isize), and in output
|
||||||
|
contains the new order of the elements.
|
||||||
|
iradix should be -1 in input.
|
||||||
|
|
||||||
|
|
||||||
|
`i2set_order <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_216#L102>`_
|
||||||
|
array A has already been sorted, and iorder has contains the new order of
|
||||||
|
elements of A. This subroutine changes the order of x to match the new order of A.
|
||||||
|
|
||||||
|
|
||||||
|
`i2set_order_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_283#L271>`_
|
||||||
|
array A has already been sorted, and iorder has contains the new order of
|
||||||
|
elements of A. This subroutine changes the order of x to match the new order of A.
|
||||||
|
This is a version for very large arrays where the indices need
|
||||||
|
to be in integer*8 format
|
||||||
|
|
||||||
|
|
||||||
|
`i2sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_184#L873>`_
|
||||||
|
Sort array x(isize).
|
||||||
|
iorder in input should be (1,2,3,...,isize), and in output
|
||||||
|
contains the new order of the elements.
|
||||||
|
|
||||||
|
|
||||||
|
`i8radix_sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_450#L163>`_
|
||||||
|
Sort integer array x(isize) using the radix sort algorithm.
|
||||||
|
iorder in input should be (1,2,3,...,isize), and in output
|
||||||
|
contains the new order of the elements.
|
||||||
|
iradix should be -1 in input.
|
||||||
|
|
||||||
|
|
||||||
|
`i8radix_sort_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_450#L643>`_
|
||||||
|
Sort integer array x(isize) using the radix sort algorithm.
|
||||||
|
iorder in input should be (1,2,3,...,isize), and in output
|
||||||
|
contains the new order of the elements.
|
||||||
|
iradix should be -1 in input.
|
||||||
|
|
||||||
|
|
||||||
|
`i8set_order <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_216#L77>`_
|
||||||
|
array A has already been sorted, and iorder has contains the new order of
|
||||||
|
elements of A. This subroutine changes the order of x to match the new order of A.
|
||||||
|
|
||||||
|
|
||||||
|
`i8set_order_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_283#L212>`_
|
||||||
|
array A has already been sorted, and iorder has contains the new order of
|
||||||
|
elements of A. This subroutine changes the order of x to match the new order of A.
|
||||||
|
This is a version for very large arrays where the indices need
|
||||||
|
to be in integer*8 format
|
||||||
|
|
||||||
|
|
||||||
|
`i8sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_184#L695>`_
|
||||||
|
Sort array x(isize).
|
||||||
|
iorder in input should be (1,2,3,...,isize), and in output
|
||||||
|
contains the new order of the elements.
|
||||||
|
|
||||||
|
|
||||||
|
`idx_non_ref <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L20>`_
|
||||||
|
Set of determinants which are not part of the reference, defined from the application
|
||||||
|
of the reference bitmask on the determinants.
|
||||||
|
idx_non_ref gives the indice of the determinant in psi_det.
|
||||||
|
idx_non_ref_rev gives the reverse.
|
||||||
|
|
||||||
|
|
||||||
|
`idx_non_ref_rev <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L21>`_
|
||||||
|
Set of determinants which are not part of the reference, defined from the application
|
||||||
|
of the reference bitmask on the determinants.
|
||||||
|
idx_non_ref gives the indice of the determinant in psi_det.
|
||||||
|
idx_non_ref_rev gives the reverse.
|
||||||
|
|
||||||
|
|
||||||
|
`insertion_dsort <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_184#L180>`_
|
||||||
|
Sort array x(isize) using the insertion sort algorithm.
|
||||||
|
iorder in input should be (1,2,3,...,isize), and in output
|
||||||
|
contains the new order of the elements.
|
||||||
|
|
||||||
|
|
||||||
|
`insertion_dsort_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_283#L61>`_
|
||||||
|
Sort array x(isize) using the insertion sort algorithm.
|
||||||
|
iorder in input should be (1,2,3,...,isize), and in output
|
||||||
|
contains the new order of the elements.
|
||||||
|
This is a version for very large arrays where the indices need
|
||||||
|
to be in integer*8 format
|
||||||
|
|
||||||
|
|
||||||
|
`insertion_i2sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_184#L714>`_
|
||||||
|
Sort array x(isize) using the insertion sort algorithm.
|
||||||
|
iorder in input should be (1,2,3,...,isize), and in output
|
||||||
|
contains the new order of the elements.
|
||||||
|
|
||||||
|
|
||||||
|
`insertion_i2sort_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_283#L238>`_
|
||||||
|
Sort array x(isize) using the insertion sort algorithm.
|
||||||
|
iorder in input should be (1,2,3,...,isize), and in output
|
||||||
|
contains the new order of the elements.
|
||||||
|
This is a version for very large arrays where the indices need
|
||||||
|
to be in integer*8 format
|
||||||
|
|
||||||
|
|
||||||
|
`insertion_i8sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_184#L536>`_
|
||||||
|
Sort array x(isize) using the insertion sort algorithm.
|
||||||
|
iorder in input should be (1,2,3,...,isize), and in output
|
||||||
|
contains the new order of the elements.
|
||||||
|
|
||||||
|
|
||||||
|
`insertion_i8sort_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_283#L179>`_
|
||||||
|
Sort array x(isize) using the insertion sort algorithm.
|
||||||
|
iorder in input should be (1,2,3,...,isize), and in output
|
||||||
|
contains the new order of the elements.
|
||||||
|
This is a version for very large arrays where the indices need
|
||||||
|
to be in integer*8 format
|
||||||
|
|
||||||
|
|
||||||
|
`insertion_isort <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_184#L358>`_
|
||||||
|
Sort array x(isize) using the insertion sort algorithm.
|
||||||
|
iorder in input should be (1,2,3,...,isize), and in output
|
||||||
|
contains the new order of the elements.
|
||||||
|
|
||||||
|
|
||||||
|
`insertion_isort_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_283#L120>`_
|
||||||
|
Sort array x(isize) using the insertion sort algorithm.
|
||||||
|
iorder in input should be (1,2,3,...,isize), and in output
|
||||||
|
contains the new order of the elements.
|
||||||
|
This is a version for very large arrays where the indices need
|
||||||
|
to be in integer*8 format
|
||||||
|
|
||||||
|
|
||||||
|
`insertion_sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_184#L2>`_
|
||||||
|
Sort array x(isize) using the insertion sort algorithm.
|
||||||
|
iorder in input should be (1,2,3,...,isize), and in output
|
||||||
|
contains the new order of the elements.
|
||||||
|
|
||||||
|
|
||||||
|
`insertion_sort_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_283#L2>`_
|
||||||
|
Sort array x(isize) using the insertion sort algorithm.
|
||||||
|
iorder in input should be (1,2,3,...,isize), and in output
|
||||||
|
contains the new order of the elements.
|
||||||
|
This is a version for very large arrays where the indices need
|
||||||
|
to be in integer*8 format
|
||||||
|
|
||||||
|
|
||||||
|
`inv_int <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L257>`_
|
||||||
|
1/i
|
||||||
|
|
||||||
|
|
||||||
|
`iradix_sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_450#L3>`_
|
||||||
|
Sort integer array x(isize) using the radix sort algorithm.
|
||||||
|
iorder in input should be (1,2,3,...,isize), and in output
|
||||||
|
contains the new order of the elements.
|
||||||
|
iradix should be -1 in input.
|
||||||
|
|
||||||
|
|
||||||
|
`iradix_sort_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_450#L483>`_
|
||||||
|
Sort integer array x(isize) using the radix sort algorithm.
|
||||||
|
iorder in input should be (1,2,3,...,isize), and in output
|
||||||
|
contains the new order of the elements.
|
||||||
|
iradix should be -1 in input.
|
||||||
|
|
||||||
|
|
||||||
|
`is_in_psi_ref <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L168>`_
|
||||||
|
True if the determinant ``det`` is in the wave function
|
||||||
|
|
||||||
|
|
||||||
|
`iset_order <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_216#L52>`_
|
||||||
|
array A has already been sorted, and iorder has contains the new order of
|
||||||
|
elements of A. This subroutine changes the order of x to match the new order of A.
|
||||||
|
|
||||||
|
|
||||||
|
`iset_order_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_283#L153>`_
|
||||||
|
array A has already been sorted, and iorder has contains the new order of
|
||||||
|
elements of A. This subroutine changes the order of x to match the new order of A.
|
||||||
|
This is a version for very large arrays where the indices need
|
||||||
|
to be in integer*8 format
|
||||||
|
|
||||||
|
|
||||||
|
`isort <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_184#L517>`_
|
||||||
|
Sort array x(isize).
|
||||||
|
iorder in input should be (1,2,3,...,isize), and in output
|
||||||
|
contains the new order of the elements.
|
||||||
|
|
||||||
|
|
||||||
|
`lapack_diag <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L247>`_
|
||||||
|
Diagonalize matrix H
|
||||||
|
.br
|
||||||
|
H is untouched between input and ouptut
|
||||||
|
.br
|
||||||
|
eigevalues(i) = ith lowest eigenvalue of the H matrix
|
||||||
|
.br
|
||||||
|
eigvectors(i,j) = <i|psi_j> where i is the basis function and psi_j is the j th eigenvector
|
||||||
|
.br
|
||||||
|
|
||||||
|
|
||||||
|
`lapack_diag_s2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L310>`_
|
||||||
|
Diagonalize matrix H
|
||||||
|
.br
|
||||||
|
H is untouched between input and ouptut
|
||||||
|
.br
|
||||||
|
eigevalues(i) = ith lowest eigenvalue of the H matrix
|
||||||
|
.br
|
||||||
|
eigvectors(i,j) = <i|psi_j> where i is the basis function and psi_j is the j th eigenvector
|
||||||
|
.br
|
||||||
|
|
||||||
|
|
||||||
|
`lapack_diagd <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L180>`_
|
||||||
|
Diagonalize matrix H
|
||||||
|
.br
|
||||||
|
H is untouched between input and ouptut
|
||||||
|
.br
|
||||||
|
eigevalues(i) = ith lowest eigenvalue of the H matrix
|
||||||
|
.br
|
||||||
|
eigvectors(i,j) = <i|psi_j> where i is the basis function and psi_j is the j th eigenvector
|
||||||
|
.br
|
||||||
|
|
||||||
|
|
||||||
|
`lapack_partial_diag <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L376>`_
|
||||||
|
Diagonalize matrix H
|
||||||
|
.br
|
||||||
|
H is untouched between input and ouptut
|
||||||
|
.br
|
||||||
|
eigevalues(i) = ith lowest eigenvalue of the H matrix
|
||||||
|
.br
|
||||||
|
eigvectors(i,j) = <i|psi_j> where i is the basis function and psi_j is the j th eigenvector
|
||||||
|
.br
|
||||||
|
|
||||||
|
|
||||||
|
`logfact <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L93>`_
|
||||||
|
n!
|
||||||
|
|
||||||
|
|
||||||
|
`multiply_poly <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/integration.irp.f#L264>`_
|
||||||
|
Multiply two polynomials
|
||||||
|
D(t) =! D(t) +( B(t)*C(t))
|
||||||
|
|
||||||
|
|
||||||
|
`n_det_non_ref <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L22>`_
|
||||||
|
Set of determinants which are not part of the reference, defined from the application
|
||||||
|
of the reference bitmask on the determinants.
|
||||||
|
idx_non_ref gives the indice of the determinant in psi_det.
|
||||||
|
idx_non_ref_rev gives the reverse.
|
||||||
|
|
||||||
|
|
||||||
|
`normalize <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L356>`_
|
||||||
|
Normalizes vector u
|
||||||
|
u is expected to be aligned in memory.
|
||||||
|
|
||||||
|
|
||||||
|
`nproc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L283>`_
|
||||||
|
Number of current OpenMP threads
|
||||||
|
|
||||||
|
|
||||||
|
`ortho_lowdin <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L1>`_
|
||||||
|
Compute C_new=C_old.S^-1/2 canonical orthogonalization.
|
||||||
|
.br
|
||||||
|
overlap : overlap matrix
|
||||||
|
.br
|
||||||
|
LDA : leftmost dimension of overlap array
|
||||||
|
.br
|
||||||
|
N : Overlap matrix is NxN (array is (LDA,N) )
|
||||||
|
.br
|
||||||
|
C : Coefficients of the vectors to orthogonalize. On exit,
|
||||||
|
orthogonal vectors
|
||||||
|
.br
|
||||||
|
LDC : leftmost dimension of C
|
||||||
|
.br
|
||||||
|
m : Coefficients matrix is MxN, ( array is (LDC,N) )
|
||||||
|
.br
|
||||||
|
|
||||||
|
|
||||||
|
`overlap_a_b_c <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/one_e_integration.irp.f#L35>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`overlap_gaussian_x <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/one_e_integration.irp.f#L1>`_
|
||||||
|
.. math::
|
||||||
|
.br
|
||||||
|
\sum_{-infty}^{+infty} (x-A_x)^ax (x-B_x)^bx exp(-alpha(x-A_x)^2) exp(-beta(x-B_X)^2) dx
|
||||||
|
.br
|
||||||
|
|
||||||
|
|
||||||
|
`overlap_gaussian_xyz <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/one_e_integration.irp.f#L113>`_
|
||||||
|
.. math::
|
||||||
|
.br
|
||||||
|
S_x = \int (x-A_x)^{a_x} exp(-\alpha(x-A_x)^2) (x-B_x)^{b_x} exp(-beta(x-B_x)^2) dx \\
|
||||||
|
S = S_x S_y S_z
|
||||||
|
.br
|
||||||
|
|
||||||
|
|
||||||
|
`overlap_x_abs <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/one_e_integration.irp.f#L175>`_
|
||||||
|
.. math ::
|
||||||
|
.br
|
||||||
|
\int_{-infty}^{+infty} (x-A_center)^(power_A) * (x-B_center)^power_B * exp(-alpha(x-A_center)^2) * exp(-beta(x-B_center)^2) dx
|
||||||
|
.br
|
||||||
|
|
||||||
|
|
||||||
|
`particles_operators <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_excitations_operators.irp.f#L4>`_
|
||||||
|
holes_operators represents an array of integers where all the holes have
|
||||||
|
been done going from psi_ref to psi_non_ref
|
||||||
|
particles_operators represents an array of integers where all the particles have
|
||||||
|
been done going from psi_ref to psi_non_ref
|
||||||
|
|
||||||
|
|
||||||
|
`progress_active <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/progress.irp.f#L29>`_
|
||||||
|
Current status for displaying progress bars. Global variable.
|
||||||
|
|
||||||
|
|
||||||
|
`progress_bar <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/progress.irp.f#L27>`_
|
||||||
|
Current status for displaying progress bars. Global variable.
|
||||||
|
|
||||||
|
|
||||||
|
`progress_timeout <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/progress.irp.f#L28>`_
|
||||||
|
Current status for displaying progress bars. Global variable.
|
||||||
|
|
||||||
|
|
||||||
|
`progress_title <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/progress.irp.f#L31>`_
|
||||||
|
Current status for displaying progress bars. Global variable.
|
||||||
|
|
||||||
|
|
||||||
|
`progress_value <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/progress.irp.f#L30>`_
|
||||||
|
Current status for displaying progress bars. Global variable.
|
||||||
|
|
||||||
|
|
||||||
|
`psi_coef_ref_diagonalized <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L128>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`psi_non_ref <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L18>`_
|
||||||
|
Set of determinants which are not part of the reference, defined from the application
|
||||||
|
of the reference bitmask on the determinants.
|
||||||
|
idx_non_ref gives the indice of the determinant in psi_det.
|
||||||
|
idx_non_ref_rev gives the reverse.
|
||||||
|
|
||||||
|
|
||||||
|
`psi_non_ref_coef <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L19>`_
|
||||||
|
Set of determinants which are not part of the reference, defined from the application
|
||||||
|
of the reference bitmask on the determinants.
|
||||||
|
idx_non_ref gives the indice of the determinant in psi_det.
|
||||||
|
idx_non_ref_rev gives the reverse.
|
||||||
|
|
||||||
|
|
||||||
|
`psi_non_ref_coef_restart <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L62>`_
|
||||||
|
Set of determinants which are not part of the reference, defined from the application
|
||||||
|
of the reference bitmask on the determinants.
|
||||||
|
idx_non_ref gives the indice of the determinant in psi_det.
|
||||||
|
But this is with respect to the restart wave function.
|
||||||
|
|
||||||
|
|
||||||
|
`psi_non_ref_coef_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L104>`_
|
||||||
|
Reference determinants sorted to accelerate the search of a random determinant in the wave
|
||||||
|
function.
|
||||||
|
|
||||||
|
|
||||||
|
`psi_non_ref_restart <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L61>`_
|
||||||
|
Set of determinants which are not part of the reference, defined from the application
|
||||||
|
of the reference bitmask on the determinants.
|
||||||
|
idx_non_ref gives the indice of the determinant in psi_det.
|
||||||
|
But this is with respect to the restart wave function.
|
||||||
|
|
||||||
|
|
||||||
|
`psi_non_ref_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L103>`_
|
||||||
|
Reference determinants sorted to accelerate the search of a random determinant in the wave
|
||||||
|
function.
|
||||||
|
|
||||||
|
|
||||||
|
`psi_ref_coef_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L5>`_
|
||||||
|
Reference determinants sorted to accelerate the search of a random determinant in the wave
|
||||||
|
function.
|
||||||
|
|
||||||
|
|
||||||
|
`psi_ref_energy <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L147>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`psi_ref_energy_diagonalized <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L129>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`psi_ref_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L4>`_
|
||||||
|
Reference determinants sorted to accelerate the search of a random determinant in the wave
|
||||||
|
function.
|
||||||
|
|
||||||
|
|
||||||
|
`recentered_poly2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/integration.irp.f#L363>`_
|
||||||
|
Recenter two polynomials
|
||||||
|
|
||||||
|
|
||||||
|
`rint <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/integration.irp.f#L436>`_
|
||||||
|
.. math::
|
||||||
|
.br
|
||||||
|
\int_0^1 dx \exp(-p x^2) x^n
|
||||||
|
.br
|
||||||
|
|
||||||
|
|
||||||
|
`rint1 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/integration.irp.f#L596>`_
|
||||||
|
Standard version of rint
|
||||||
|
|
||||||
|
|
||||||
|
`rint_large_n <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/integration.irp.f#L565>`_
|
||||||
|
Version of rint for large values of n
|
||||||
|
|
||||||
|
|
||||||
|
`rint_sum <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/integration.irp.f#L484>`_
|
||||||
|
Needed for the calculation of two-electron integrals.
|
||||||
|
|
||||||
|
|
||||||
|
`rinteg <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/need.irp.f#L47>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`rintgauss <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/need.irp.f#L31>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`run_progress <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/progress.irp.f#L45>`_
|
||||||
|
Display a progress bar with documentation of what is happening
|
||||||
|
|
||||||
|
|
||||||
|
`sabpartial <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/need.irp.f#L2>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`set_order <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_216#L2>`_
|
||||||
|
array A has already been sorted, and iorder has contains the new order of
|
||||||
|
elements of A. This subroutine changes the order of x to match the new order of A.
|
||||||
|
|
||||||
|
|
||||||
|
`set_order_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_283#L35>`_
|
||||||
|
array A has already been sorted, and iorder has contains the new order of
|
||||||
|
elements of A. This subroutine changes the order of x to match the new order of A.
|
||||||
|
This is a version for very large arrays where the indices need
|
||||||
|
to be in integer*8 format
|
||||||
|
|
||||||
|
|
||||||
|
`set_zero_extra_diag <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L433>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_184#L161>`_
|
||||||
|
Sort array x(isize).
|
||||||
|
iorder in input should be (1,2,3,...,isize), and in output
|
||||||
|
contains the new order of the elements.
|
||||||
|
|
||||||
|
|
||||||
|
`start_progress <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/progress.irp.f#L1>`_
|
||||||
|
Starts the progress bar
|
||||||
|
|
||||||
|
|
||||||
|
`stop_progress <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/progress.irp.f#L19>`_
|
||||||
|
Stop the progress bar
|
||||||
|
|
||||||
|
|
||||||
|
`trap_signals <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/abort.irp.f#L19>`_
|
||||||
|
What to do when a signal is caught. Here, trap Ctrl-C and call the control_C subroutine.
|
||||||
|
|
||||||
|
|
||||||
|
`u_dot_u <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L325>`_
|
||||||
|
Compute <u|u>
|
||||||
|
|
||||||
|
|
||||||
|
`u_dot_v <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L299>`_
|
||||||
|
Compute <u|v>
|
||||||
|
|
||||||
|
|
||||||
|
`wall_time <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L268>`_
|
||||||
|
The equivalent of cpu_time, but for the wall time.
|
||||||
|
|
||||||
|
|
||||||
|
`write_git_log <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L243>`_
|
||||||
|
Write the last git commit in file iunit.
|
||||||
|
|
||||||
|
Before Width: | Height: | Size: 3.4 KiB After Width: | Height: | Size: 3.5 KiB |
@ -43,3 +43,44 @@ Needed Modules
|
|||||||
|
|
||||||
* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
|
* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
|
||||||
|
|
||||||
|
Needed Modules
|
||||||
|
==============
|
||||||
|
.. Do not edit this section It was auto-generated
|
||||||
|
.. by the `update_README.py` script.
|
||||||
|
|
||||||
|
|
||||||
|
.. image:: tree_dependency.png
|
||||||
|
|
||||||
|
* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
|
||||||
|
|
||||||
|
Documentation
|
||||||
|
=============
|
||||||
|
.. Do not edit this section It was auto-generated
|
||||||
|
.. by the `update_README.py` script.
|
||||||
|
|
||||||
|
|
||||||
|
`ao_pseudo_grid <http://github.com/LCPQ/quantum_package/tree/master/plugins/QmcChem/pot_ao_pseudo_ints.irp.f#L2>`_
|
||||||
|
Grid points for f(|r-r_A|) = \int Y_{lm}^{C} (|r-r_C|, \Omega_C) \chi_i^{A} (r-r_A) d\Omega_C
|
||||||
|
.br
|
||||||
|
<img src="http://latex.codecogs.com/gif.latex?f(|r-r_A|)&space;=&space;\int&space;Y_{lm}^{C}&space;(|r-r_C|,&space;\Omega_C)&space;\chi_i^{A}&space;(r-r_A)&space;d\Omega_C"
|
||||||
|
title="f(|r-r_A|) = \int Y_{lm}^{C} (|r-r_C|, \Omega_C) \chi_i^{A} (r-r_A) d\Omega_C" />
|
||||||
|
|
||||||
|
|
||||||
|
`mo_pseudo_grid <http://github.com/LCPQ/quantum_package/tree/master/plugins/QmcChem/pot_ao_pseudo_ints.irp.f#L56>`_
|
||||||
|
Grid points for f(|r-r_A|) = \int Y_{lm}^{C} (|r-r_C|, \Omega_C) \phi_i^{A} (r-r_A) d\Omega_C
|
||||||
|
.br
|
||||||
|
<img src="http://latex.codecogs.com/gif.latex?f(|r-r_A|)&space;=&space;\int&space;Y_{lm}^{C}&space;(|r-r_C|,&space;\Omega_C)&space;\chi_i^{A}&space;(r-r_A)&space;d\Omega_C"
|
||||||
|
title="f(|r-r_A|) = \int Y_{lm}^{C} (|r-r_C|, \Omega_C) \chi_i^{A} (r-r_A) d\Omega_C" />
|
||||||
|
|
||||||
|
|
||||||
|
`save_for_qmc <http://github.com/LCPQ/quantum_package/tree/master/plugins/QmcChem/save_for_qmcchem.irp.f#L1>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`test_pseudo_grid_ao <http://github.com/LCPQ/quantum_package/tree/master/plugins/QmcChem/pot_ao_pseudo_ints.irp.f#L111>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`write_pseudopotential <http://github.com/LCPQ/quantum_package/tree/master/plugins/QmcChem/pseudo.irp.f#L1>`_
|
||||||
|
Write the pseudo_potential into the EZFIO file
|
||||||
|
|
||||||
|
Before Width: | Height: | Size: 72 KiB After Width: | Height: | Size: 74 KiB |
@ -43,3 +43,41 @@ Needed Modules
|
|||||||
|
|
||||||
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
|
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
|
||||||
|
|
||||||
|
Needed Modules
|
||||||
|
==============
|
||||||
|
.. Do not edit this section It was auto-generated
|
||||||
|
.. by the `update_README.py` script.
|
||||||
|
|
||||||
|
|
||||||
|
.. image:: tree_dependency.png
|
||||||
|
|
||||||
|
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
|
||||||
|
|
||||||
|
Documentation
|
||||||
|
=============
|
||||||
|
.. Do not edit this section It was auto-generated
|
||||||
|
.. by the `update_README.py` script.
|
||||||
|
|
||||||
|
|
||||||
|
`n_det_generators <http://github.com/LCPQ/quantum_package/tree/master/plugins/SingleRefMethod/generators.irp.f#L3>`_
|
||||||
|
For Single reference wave functions, the number of generators is 1 : the
|
||||||
|
Hartree-Fock determinant
|
||||||
|
|
||||||
|
|
||||||
|
`psi_coef_generators <http://github.com/LCPQ/quantum_package/tree/master/plugins/SingleRefMethod/generators.irp.f#L13>`_
|
||||||
|
For Single reference wave functions, the generator is the
|
||||||
|
Hartree-Fock determinant
|
||||||
|
|
||||||
|
|
||||||
|
`psi_det_generators <http://github.com/LCPQ/quantum_package/tree/master/plugins/SingleRefMethod/generators.irp.f#L12>`_
|
||||||
|
For Single reference wave functions, the generator is the
|
||||||
|
Hartree-Fock determinant
|
||||||
|
|
||||||
|
|
||||||
|
`select_max <http://github.com/LCPQ/quantum_package/tree/master/plugins/SingleRefMethod/generators.irp.f#L41>`_
|
||||||
|
Memo to skip useless selectors
|
||||||
|
|
||||||
|
|
||||||
|
`size_select_max <http://github.com/LCPQ/quantum_package/tree/master/plugins/SingleRefMethod/generators.irp.f#L49>`_
|
||||||
|
Size of select_max
|
||||||
|
|
||||||
|
Before Width: | Height: | Size: 33 KiB After Width: | Height: | Size: 33 KiB |
@ -8,6 +8,8 @@
|
|||||||
# Prints in stdout the name of a temporary file containing the basis set.
|
# Prints in stdout the name of a temporary file containing the basis set.
|
||||||
#
|
#
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
if [[ -z ${QP_ROOT} ]]
|
if [[ -z ${QP_ROOT} ]]
|
||||||
then
|
then
|
||||||
print "The QP_ROOT environment variable is not set."
|
print "The QP_ROOT environment variable is not set."
|
||||||
@ -15,6 +17,7 @@ then
|
|||||||
exit -1
|
exit -1
|
||||||
fi
|
fi
|
||||||
|
|
||||||
|
|
||||||
export EMSL_API_ROOT="${QP_ROOT}"/install/emsl
|
export EMSL_API_ROOT="${QP_ROOT}"/install/emsl
|
||||||
|
|
||||||
tmpfile="$1"
|
tmpfile="$1"
|
||||||
|
@ -6,11 +6,9 @@ Usage:
|
|||||||
qp_module.py download -n <name> [<path_folder>...]
|
qp_module.py download -n <name> [<path_folder>...]
|
||||||
qp_module.py install <name>...
|
qp_module.py install <name>...
|
||||||
qp_module.py list (--installed | --available-local)
|
qp_module.py list (--installed | --available-local)
|
||||||
qp_module.py uninstall <name>...
|
qp_module.py uninstall <name>
|
||||||
|
|
||||||
|
|
||||||
Options:
|
Options:
|
||||||
list: List all the module available
|
list: List all the modules available
|
||||||
create: Create a new module
|
create: Create a new module
|
||||||
"""
|
"""
|
||||||
|
|
||||||
@ -25,8 +23,8 @@ try:
|
|||||||
from qp_update_readme import D_KEY
|
from qp_update_readme import D_KEY
|
||||||
from qp_path import QP_SRC, QP_PLUGINS, QP_ROOT
|
from qp_path import QP_SRC, QP_PLUGINS, QP_ROOT
|
||||||
except ImportError:
|
except ImportError:
|
||||||
print "Please check if you have sourced the .quantum_package.rc"
|
print "Please check if you have sourced the ${QP_ROOT}/quantum_package.rc"
|
||||||
print "(`source .quantum_package.rc`)"
|
print "(`source ${QP_ROOT}/quantum_package.rc`)"
|
||||||
print sys.exit(1)
|
print sys.exit(1)
|
||||||
|
|
||||||
|
|
||||||
@ -39,7 +37,7 @@ def save_new_module(path, l_child):
|
|||||||
try:
|
try:
|
||||||
os.makedirs(path)
|
os.makedirs(path)
|
||||||
except OSError:
|
except OSError:
|
||||||
print "The module ({0}) already exist...".format(path)
|
print "The module ({0}) already exists...".format(path)
|
||||||
sys.exit(1)
|
sys.exit(1)
|
||||||
|
|
||||||
with open(os.path.join(path, "NEEDED_CHILDREN_MODULES"), "w") as f:
|
with open(os.path.join(path, "NEEDED_CHILDREN_MODULES"), "w") as f:
|
||||||
@ -78,39 +76,41 @@ if __name__ == '__main__':
|
|||||||
elif arguments["create"]:
|
elif arguments["create"]:
|
||||||
m_instance = ModuleHandler([QP_SRC])
|
m_instance = ModuleHandler([QP_SRC])
|
||||||
|
|
||||||
l_children = arguments["<children_module>"]
|
l_children = arguments["<children_modules>"]
|
||||||
|
|
||||||
name = arguments["<name>"][0]
|
name = arguments["<name>"][0]
|
||||||
|
|
||||||
path = os.path.join(QP_PLUGINS, name)
|
path = os.path.join(QP_PLUGINS, name)
|
||||||
|
|
||||||
print "You will create the module:"
|
print "Created module:"
|
||||||
print path
|
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 "This module ({0}) is not a valide module.".format(children)
|
print "This module ({0}) is not a valid module.".format(children)
|
||||||
print "Run `list` flag for the list of module available"
|
print "Run `list` for the list of available modules."
|
||||||
print "Maybe you need to install some module first"
|
print "Maybe you need to install some other module first."
|
||||||
print "Aborting..."
|
print "Aborting..."
|
||||||
sys.exit(1)
|
sys.exit(1)
|
||||||
|
|
||||||
print "You ask for this submodule:"
|
print "Needed module:"
|
||||||
print l_children
|
print l_children, '\n'
|
||||||
|
|
||||||
print "You can use all the routine in this module"
|
print "This corresponds to using the following modules:"
|
||||||
print l_children + m_instance.l_descendant_unique(l_children)
|
print l_children + m_instance.l_descendant_unique(l_children), '\n'
|
||||||
|
|
||||||
print "This can be reduce 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
|
print l_child_reduce, '\n'
|
||||||
|
|
||||||
print "Installation",
|
print "Installation",
|
||||||
save_new_module(path, l_child_reduce)
|
save_new_module(path, l_child_reduce)
|
||||||
|
|
||||||
print " [ OK ]"
|
print " [ OK ]"
|
||||||
print "You can now install it normaly. Type:"
|
print "Your module is created in the `plugins` directory."
|
||||||
print "` {0} install {1} `".format(os.path.basename(__file__), name)
|
print "You need to create some `.irp.f` to be able to install it."
|
||||||
print "And don't forgot to add this to the git if you want"
|
# print "` {0} install {1} `".format(os.path.basename(__file__), name)
|
||||||
|
print ""
|
||||||
|
|
||||||
elif arguments["download"]:
|
elif arguments["download"]:
|
||||||
pass
|
pass
|
||||||
@ -203,4 +203,5 @@ if __name__ == '__main__':
|
|||||||
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 not be renmoved" % module
|
print "%s is a core module which can't be removed" % module
|
||||||
|
|
||||||
|
@ -4,6 +4,7 @@
|
|||||||
# directory, where xxx is the corresponding mo_label.
|
# directory, where xxx is the corresponding mo_label.
|
||||||
# Wed Apr 2 14:35:15 CEST 2014
|
# Wed Apr 2 14:35:15 CEST 2014
|
||||||
|
|
||||||
|
|
||||||
if [[ -z ${QP_ROOT} ]]
|
if [[ -z ${QP_ROOT} ]]
|
||||||
then
|
then
|
||||||
print "The QP_ROOT environment variable is not set."
|
print "The QP_ROOT environment variable is not set."
|
||||||
@ -11,40 +12,40 @@ then
|
|||||||
exit -1
|
exit -1
|
||||||
fi
|
fi
|
||||||
|
|
||||||
EZFIO=$1
|
EZFIO="$1"
|
||||||
|
|
||||||
if [[ -z ${EZFIO} ]]
|
if [[ -z "${EZFIO}" ]]
|
||||||
then
|
then
|
||||||
echo "Error in $0"
|
echo "Error in $0"
|
||||||
exit 1
|
exit 1
|
||||||
fi
|
fi
|
||||||
|
|
||||||
if [[ ! -f ${EZFIO}/mo_basis/mo_label ]]
|
if [[ ! -f "${EZFIO}/mo_basis/mo_label" ]]
|
||||||
then
|
then
|
||||||
LABEL='no_label'
|
LABEL='no_label'
|
||||||
else
|
else
|
||||||
LABEL=$(head -1 ${EZFIO}/mo_basis/mo_label)
|
LABEL=$(head -1 "${EZFIO}/mo_basis/mo_label")
|
||||||
fi
|
fi
|
||||||
|
|
||||||
DESTINATION="save/mo_basis/${LABEL}"
|
DESTINATION="save/mo_basis/${LABEL}"
|
||||||
|
|
||||||
cd ${EZFIO}
|
cd "${EZFIO}"
|
||||||
|
|
||||||
if [[ ! -d save/mo_basis ]]
|
if [[ ! -d save/mo_basis ]]
|
||||||
then
|
then
|
||||||
mkdir -p save/mo_basis
|
mkdir -p save/mo_basis
|
||||||
fi
|
fi
|
||||||
|
|
||||||
BACKUP=${DESTINATION}.old
|
BACKUP="${DESTINATION}.old"
|
||||||
if [[ -d ${BACKUP} ]]
|
if [[ -d "${BACKUP}" ]]
|
||||||
then
|
then
|
||||||
rm -rf ${BACKUP}
|
rm -rf "${BACKUP}"
|
||||||
fi
|
fi
|
||||||
|
|
||||||
if [[ -d ${DESTINATION} ]]
|
if [[ -d "${DESTINATION}" ]]
|
||||||
then
|
then
|
||||||
mv ${DESTINATION} ${BACKUP}
|
mv "${DESTINATION}" "${BACKUP}"
|
||||||
fi
|
fi
|
||||||
|
|
||||||
cp -r mo_basis ${DESTINATION}
|
cp -r mo_basis "${DESTINATION}"
|
||||||
|
|
||||||
|
Before Width: | Height: | Size: 14 KiB After Width: | Height: | Size: 14 KiB |
Before Width: | Height: | Size: 28 KiB After Width: | Height: | Size: 28 KiB |
27
src/Determinants/.gitignore
vendored
@ -1,27 +0,0 @@
|
|||||||
# Automatically created by $QP_ROOT/scripts/module/module_handler.py
|
|
||||||
.ninja_deps
|
|
||||||
.ninja_log
|
|
||||||
AO_Basis
|
|
||||||
Bitmask
|
|
||||||
Electrons
|
|
||||||
Ezfio_files
|
|
||||||
IRPF90_man
|
|
||||||
IRPF90_temp
|
|
||||||
Integrals_Bielec
|
|
||||||
Integrals_Monoelec
|
|
||||||
MO_Basis
|
|
||||||
Makefile
|
|
||||||
Makefile.depend
|
|
||||||
Nuclei
|
|
||||||
Pseudo
|
|
||||||
Utils
|
|
||||||
ezfio_interface.irp.f
|
|
||||||
guess_doublet
|
|
||||||
guess_singlet
|
|
||||||
guess_triplet
|
|
||||||
irpf90.make
|
|
||||||
irpf90_entities
|
|
||||||
program_initial_determinants
|
|
||||||
save_natorb
|
|
||||||
tags
|
|
||||||
truncate_wf
|
|
@ -54,7 +54,11 @@ Documentation
|
|||||||
.. by the `update_README.py` script.
|
.. by the `update_README.py` script.
|
||||||
|
|
||||||
|
|
||||||
|
`a_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1108>`_
|
||||||
Needed for diag_H_mat_elem
|
Needed for diag_H_mat_elem
|
||||||
|
|
||||||
|
|
||||||
|
`abs_psi_coef_max <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L451>`_
|
||||||
Max and min values of the coefficients
|
Max and min values of the coefficients
|
||||||
|
|
||||||
|
|
||||||
|
@ -960,7 +960,7 @@ subroutine get_excitation_degree_vector(key1,key2,degree,Nint,sze,idx)
|
|||||||
integer, intent(out) :: degree(sze)
|
integer, intent(out) :: degree(sze)
|
||||||
integer, intent(out) :: idx(0:sze)
|
integer, intent(out) :: idx(0:sze)
|
||||||
|
|
||||||
integer :: i,l,d
|
integer :: i,l,d,m
|
||||||
|
|
||||||
ASSERT (Nint > 0)
|
ASSERT (Nint > 0)
|
||||||
ASSERT (sze > 0)
|
ASSERT (sze > 0)
|
||||||
@ -1023,9 +1023,9 @@ subroutine get_excitation_degree_vector(key1,key2,degree,Nint,sze,idx)
|
|||||||
do i=1,sze
|
do i=1,sze
|
||||||
d = 0
|
d = 0
|
||||||
!DEC$ LOOP COUNT MIN(4)
|
!DEC$ LOOP COUNT MIN(4)
|
||||||
do l=1,Nint
|
do m=1,Nint
|
||||||
d = d + popcnt(xor( key1(l,1,i), key2(l,1))) &
|
d = d + popcnt(xor( key1(m,1,i), key2(m,1))) &
|
||||||
+ popcnt(xor( key1(l,2,i), key2(l,2)))
|
+ popcnt(xor( key1(m,2,i), key2(m,2)))
|
||||||
enddo
|
enddo
|
||||||
if (d > 4) then
|
if (d > 4) then
|
||||||
cycle
|
cycle
|
||||||
|
Before Width: | Height: | Size: 55 KiB After Width: | Height: | Size: 57 KiB |
Before Width: | Height: | Size: 7.0 KiB After Width: | Height: | Size: 7.1 KiB |
@ -170,3 +170,151 @@ Documentation
|
|||||||
Write a time stamp in the output for chronological reconstruction
|
Write a time stamp in the output for chronological reconstruction
|
||||||
|
|
||||||
|
|
||||||
|
Documentation
|
||||||
|
=============
|
||||||
|
.. Do not edit this section It was auto-generated
|
||||||
|
.. by the `update_README.py` script.
|
||||||
|
|
||||||
|
|
||||||
|
`ezfio_filename <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/ezfio.irp.f#L1>`_
|
||||||
|
Name of EZFIO file. It is obtained from the QPACKAGE_INPUT environment
|
||||||
|
variable if it is set, or as the 1st argument of the command line.
|
||||||
|
|
||||||
|
|
||||||
|
`getunitandopen <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/get_unit_and_open.irp.f#L1>`_
|
||||||
|
:f:
|
||||||
|
file name
|
||||||
|
.br
|
||||||
|
:mode:
|
||||||
|
'R' : READ, UNFORMATTED
|
||||||
|
'W' : WRITE, UNFORMATTED
|
||||||
|
'r' : READ, FORMATTED
|
||||||
|
'w' : WRITE, FORMATTED
|
||||||
|
'a' : APPEND, FORMATTED
|
||||||
|
'x' : READ/WRITE, FORMATTED
|
||||||
|
.br
|
||||||
|
|
||||||
|
|
||||||
|
`output_ao_basis <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L1>`_
|
||||||
|
Output file for AO_Basis
|
||||||
|
|
||||||
|
|
||||||
|
`output_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L21>`_
|
||||||
|
Output file for Bitmask
|
||||||
|
|
||||||
|
|
||||||
|
`output_cisd <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L41>`_
|
||||||
|
Output file for CISD
|
||||||
|
|
||||||
|
|
||||||
|
`output_cpu_time_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f#L2>`_
|
||||||
|
Initial CPU and wall times when printing in the output files
|
||||||
|
|
||||||
|
|
||||||
|
`output_determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L61>`_
|
||||||
|
Output file for Determinants
|
||||||
|
|
||||||
|
|
||||||
|
`output_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L81>`_
|
||||||
|
Output file for Electrons
|
||||||
|
|
||||||
|
|
||||||
|
`output_ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L101>`_
|
||||||
|
Output file for Ezfio_files
|
||||||
|
|
||||||
|
|
||||||
|
`output_full_ci <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L121>`_
|
||||||
|
Output file for Full_CI
|
||||||
|
|
||||||
|
|
||||||
|
`output_generators_full <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L141>`_
|
||||||
|
Output file for Generators_full
|
||||||
|
|
||||||
|
|
||||||
|
`output_hartree_fock <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L161>`_
|
||||||
|
Output file for Hartree_Fock
|
||||||
|
|
||||||
|
|
||||||
|
`output_integrals_bielec <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L181>`_
|
||||||
|
Output file for Integrals_Bielec
|
||||||
|
|
||||||
|
|
||||||
|
`output_integrals_monoelec <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L201>`_
|
||||||
|
Output file for Integrals_Monoelec
|
||||||
|
|
||||||
|
|
||||||
|
`output_mo_basis <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L221>`_
|
||||||
|
Output file for MO_Basis
|
||||||
|
|
||||||
|
|
||||||
|
`output_moguess <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L241>`_
|
||||||
|
Output file for MOGuess
|
||||||
|
|
||||||
|
|
||||||
|
`output_mrcc_cassd <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L261>`_
|
||||||
|
Output file for MRCC_CASSD
|
||||||
|
|
||||||
|
|
||||||
|
`output_mrcc_utils <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L281>`_
|
||||||
|
Output file for MRCC_Utils
|
||||||
|
|
||||||
|
|
||||||
|
`output_myhartreefock <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L301>`_
|
||||||
|
Output file for MyHartreeFock
|
||||||
|
|
||||||
|
|
||||||
|
`output_nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L321>`_
|
||||||
|
Output file for Nuclei
|
||||||
|
|
||||||
|
|
||||||
|
`output_perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L341>`_
|
||||||
|
Output file for Perturbation
|
||||||
|
|
||||||
|
|
||||||
|
`output_properties <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L361>`_
|
||||||
|
Output file for Properties
|
||||||
|
|
||||||
|
|
||||||
|
`output_pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L381>`_
|
||||||
|
Output file for Pseudo
|
||||||
|
|
||||||
|
|
||||||
|
`output_psiref_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L401>`_
|
||||||
|
Output file for Psiref_CAS
|
||||||
|
|
||||||
|
|
||||||
|
`output_psiref_utils <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L421>`_
|
||||||
|
Output file for Psiref_Utils
|
||||||
|
|
||||||
|
|
||||||
|
`output_selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L441>`_
|
||||||
|
Output file for Selectors_full
|
||||||
|
|
||||||
|
|
||||||
|
`output_singlerefmethod <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L461>`_
|
||||||
|
Output file for SingleRefMethod
|
||||||
|
|
||||||
|
|
||||||
|
`output_utils <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L481>`_
|
||||||
|
Output file for Utils
|
||||||
|
|
||||||
|
|
||||||
|
`output_wall_time_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f#L1>`_
|
||||||
|
Initial CPU and wall times when printing in the output files
|
||||||
|
|
||||||
|
|
||||||
|
`write_bool <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f#L88>`_
|
||||||
|
Write an logical value in output
|
||||||
|
|
||||||
|
|
||||||
|
`write_double <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f#L58>`_
|
||||||
|
Write a double precision value in output
|
||||||
|
|
||||||
|
|
||||||
|
`write_int <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f#L73>`_
|
||||||
|
Write an integer value in output
|
||||||
|
|
||||||
|
|
||||||
|
`write_time <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f#L42>`_
|
||||||
|
Write a time stamp in the output for chronological reconstruction
|
||||||
|
|
||||||
|
Before Width: | Height: | Size: 3.3 KiB After Width: | Height: | Size: 3.4 KiB |
@ -20,7 +20,13 @@ implicit none
|
|||||||
read_ao_integrals = .False.
|
read_ao_integrals = .False.
|
||||||
write_ao_integrals = .False.
|
write_ao_integrals = .False.
|
||||||
|
|
||||||
else if (disk_access_mo_integrals.EQ.'Read') then
|
else
|
||||||
|
print *, 'bielec_integrals/disk_access_ao_integrals has a wrong type'
|
||||||
|
stop 1
|
||||||
|
|
||||||
|
endif
|
||||||
|
|
||||||
|
if (disk_access_mo_integrals.EQ.'Read') then
|
||||||
read_mo_integrals = .True.
|
read_mo_integrals = .True.
|
||||||
write_mo_integrals = .False.
|
write_mo_integrals = .False.
|
||||||
|
|
||||||
@ -33,8 +39,8 @@ implicit none
|
|||||||
write_mo_integrals = .False.
|
write_mo_integrals = .False.
|
||||||
|
|
||||||
else
|
else
|
||||||
print *, 'bielec_integrals/disk_acces not of a the good type'
|
print *, 'bielec_integrals/disk_access_mo_integrals has a wrong type'
|
||||||
stop "1"
|
stop 1
|
||||||
|
|
||||||
endif
|
endif
|
||||||
|
|
||||||
|
Before Width: | Height: | Size: 40 KiB After Width: | Height: | Size: 41 KiB |
Before Width: | Height: | Size: 36 KiB After Width: | Height: | Size: 37 KiB |
Before Width: | Height: | Size: 41 KiB After Width: | Height: | Size: 41 KiB |
Before Width: | Height: | Size: 24 KiB After Width: | Height: | Size: 24 KiB |
Before Width: | Height: | Size: 10 KiB After Width: | Height: | Size: 10 KiB |
Before Width: | Height: | Size: 14 KiB After Width: | Height: | Size: 14 KiB |
Before Width: | Height: | Size: 2.3 KiB After Width: | Height: | Size: 2.4 KiB |