mirror of
https://github.com/LCPQ/quantum_package
synced 2024-08-31 08:33:40 +02:00
Merge pull request #96 from TApplencourt/master
Correction of install Bug
This commit is contained in:
commit
3f84e59f06
15
README.md
15
README.md
@ -160,4 +160,17 @@ size: 1
|
|||||||
type: Strictly_negative_float
|
type: Strictly_negative_float
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||||||
doc: Calculated HF energy
|
doc: Calculated HF energy
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||||||
interface: ezfio
|
interface: ezfio
|
||||||
```
|
```
|
||||||
|
|
||||||
|
#FAQ
|
||||||
|
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||||||
|
### Error: ezfio_* is already defined.
|
||||||
|
|
||||||
|
#### Why ?
|
||||||
|
|
||||||
|
You have two or more ezfio configuration file for the same variable. Check in `$QP_ROOT/install/config/`
|
||||||
|
|
||||||
|
#### Fix
|
||||||
|
|
||||||
|
- rm $QP_ROOT/install/EZFIO/config/*
|
||||||
|
- ninja
|
10
configure
vendored
10
configure
vendored
@ -63,7 +63,8 @@ d_dependency = {
|
|||||||
"gcc": [],
|
"gcc": [],
|
||||||
"python": [],
|
"python": [],
|
||||||
"ninja": ["gcc", "python"],
|
"ninja": ["gcc", "python"],
|
||||||
"make": []
|
"make": [],
|
||||||
|
"p_graphviz": ["python"]
|
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}
|
}
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|
|
||||||
from collections import namedtuple
|
from collections import namedtuple
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@ -128,10 +129,15 @@ ezfio = Info(
|
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description=' EZFIO',
|
description=' EZFIO',
|
||||||
default_path=join(QP_ROOT_INSTALL, "EZFIO"))
|
default_path=join(QP_ROOT_INSTALL, "EZFIO"))
|
||||||
|
|
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|
p_graphviz = Info(
|
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|
url='https://github.com/xflr6/graphviz/archive/master.tar.gz',
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|
description=' Python library for graphviz',
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|
default_path=join(QP_ROOT_INSTALL, "p_graphviz"))
|
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|
|
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d_info = dict()
|
d_info = dict()
|
||||||
|
|
||||||
for m in ["ocaml", "m4", "curl", "zlib", "path", "irpf90", "docopt",
|
for m in ["ocaml", "m4", "curl", "zlib", "path", "irpf90", "docopt",
|
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"resultsFile", "ninja", "emsl", "ezfio"]:
|
"resultsFile", "ninja", "emsl", "ezfio", "p_graphviz"]:
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exec ("d_info['{0}']={0}".format(m))
|
exec ("d_info['{0}']={0}".format(m))
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|
|
||||||
|
|
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|
3
install/.gitignore
vendored
3
install/.gitignore
vendored
@ -7,4 +7,5 @@ EZFIO
|
|||||||
irpf90
|
irpf90
|
||||||
resultsFile
|
resultsFile
|
||||||
zlib
|
zlib
|
||||||
build.ninja
|
build.ninja
|
||||||
|
p_graphviz
|
10
install/scripts/install_p_graphviz.sh
Executable file
10
install/scripts/install_p_graphviz.sh
Executable file
@ -0,0 +1,10 @@
|
|||||||
|
#!/bin/bash -x
|
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|
|
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|
TARGET=p_graphviz
|
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|
|
||||||
|
function _install()
|
||||||
|
{
|
||||||
|
cp -R ${BUILD} . || exit 1
|
||||||
|
}
|
||||||
|
|
||||||
|
source scripts/build.sh
|
23
plugins/Alavi/.gitignore
vendored
Normal file
23
plugins/Alavi/.gitignore
vendored
Normal file
@ -0,0 +1,23 @@
|
|||||||
|
# Automatically created by $QP_ROOT/scripts/module/module_handler.py
|
||||||
|
.ninja_deps
|
||||||
|
.ninja_log
|
||||||
|
AO_Basis
|
||||||
|
Bitmask
|
||||||
|
Determinants
|
||||||
|
Electrons
|
||||||
|
Ezfio_files
|
||||||
|
IRPF90_man
|
||||||
|
IRPF90_temp
|
||||||
|
Integrals_Bielec
|
||||||
|
Integrals_Monoelec
|
||||||
|
MO_Basis
|
||||||
|
Makefile
|
||||||
|
Makefile.depend
|
||||||
|
Nuclei
|
||||||
|
Pseudo
|
||||||
|
Utils
|
||||||
|
alavi_graph
|
||||||
|
ezfio_interface.irp.f
|
||||||
|
irpf90.make
|
||||||
|
irpf90_entities
|
||||||
|
tags
|
1
plugins/Alavi/NEEDED_CHILDREN_MODULES
Normal file
1
plugins/Alavi/NEEDED_CHILDREN_MODULES
Normal file
@ -0,0 +1 @@
|
|||||||
|
Determinants
|
23
plugins/Alavi/README.rst
Normal file
23
plugins/Alavi/README.rst
Normal file
@ -0,0 +1,23 @@
|
|||||||
|
=====
|
||||||
|
alavi
|
||||||
|
=====
|
||||||
|
|
||||||
|
Documentation
|
||||||
|
=============
|
||||||
|
|
||||||
|
.. Do not edit this section. It was auto-generated from the
|
||||||
|
.. by the `update_README.py` script.
|
||||||
|
|
||||||
|
`alavi_graph <http://github.com/LCPQ/quantum_package/tree/master/src/Alavi/alavi_graph.irp.f#L1>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
Needed Modules
|
||||||
|
==============
|
||||||
|
|
||||||
|
.. Do not edit this section. It was auto-generated from the
|
||||||
|
.. by the `update_README.py` script.
|
||||||
|
|
||||||
|
.. image:: tree_dependency.png
|
||||||
|
|
||||||
|
* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
|
||||||
|
|
28
plugins/Alavi/alavi_graph.irp.f
Normal file
28
plugins/Alavi/alavi_graph.irp.f
Normal file
@ -0,0 +1,28 @@
|
|||||||
|
program alavi_graph
|
||||||
|
implicit none
|
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|
integer :: exc(0:2,2,2),h1,p1,h2,p2,s1,s2
|
||||||
|
double precision :: phase
|
||||||
|
|
||||||
|
read_wf = .True.
|
||||||
|
touch read_wf
|
||||||
|
|
||||||
|
integer :: k,degree
|
||||||
|
double precision :: hii
|
||||||
|
|
||||||
|
do k=1,N_det
|
||||||
|
call get_excitation_degree(psi_det(1,1,1),psi_det(1,1,k),degree,N_int)
|
||||||
|
call i_H_j(psi_det(1,1,k),psi_det(1,1,k),N_int,hii)
|
||||||
|
print*, k,abs(psi_coef(k,1)), hii,degree
|
||||||
|
|
||||||
|
! if (degree == 2) then
|
||||||
|
! call get_excitation(psi_det(1,1,1),psi_det(1,1,k),exc,degree,phase,N_int)
|
||||||
|
! call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
|
||||||
|
! print*, h1,h2,hii, abs(psi_coef(k,1))
|
||||||
|
! endif
|
||||||
|
!
|
||||||
|
|
||||||
|
|
||||||
|
enddo
|
||||||
|
end
|
||||||
|
|
||||||
|
!plot "test.dat" u (abs($2)):(abs($3)):4 w p palette
|
BIN
plugins/Alavi/tree_dependency.png
Normal file
BIN
plugins/Alavi/tree_dependency.png
Normal file
Binary file not shown.
After Width: | Height: | Size: 63 KiB |
@ -1,4 +0,0 @@
|
|||||||
==================
|
|
||||||
All_singles Module
|
|
||||||
==================
|
|
||||||
|
|
43
plugins/CID/.gitignore
vendored
43
plugins/CID/.gitignore
vendored
@ -1,29 +1,28 @@
|
|||||||
# 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
|
|
||||||
build.ninja
|
|
||||||
.ninja_log
|
|
||||||
.ninja_deps
|
.ninja_deps
|
||||||
ezfio_interface.irp.f
|
.ninja_log
|
||||||
Ezfio_files
|
|
||||||
Determinants
|
|
||||||
Integrals_Monoelec
|
|
||||||
MO_Basis
|
|
||||||
Selectors_full
|
|
||||||
Utils
|
|
||||||
Pseudo
|
|
||||||
AO_Basis
|
AO_Basis
|
||||||
Bitmask
|
Bitmask
|
||||||
SingleRefMethod
|
Determinants
|
||||||
Electrons
|
Electrons
|
||||||
MOGuess
|
Ezfio_files
|
||||||
Nuclei
|
|
||||||
Hartree_Fock
|
Hartree_Fock
|
||||||
|
IRPF90_man
|
||||||
|
IRPF90_temp
|
||||||
Integrals_Bielec
|
Integrals_Bielec
|
||||||
|
Integrals_Monoelec
|
||||||
|
MOGuess
|
||||||
|
MO_Basis
|
||||||
|
Makefile
|
||||||
|
Makefile.depend
|
||||||
|
Nuclei
|
||||||
|
Pseudo
|
||||||
|
Selectors_full
|
||||||
|
SingleRefMethod
|
||||||
|
Utils
|
||||||
cid
|
cid
|
||||||
cid_lapack
|
cid_lapack
|
||||||
|
ezfio_interface.irp.f
|
||||||
|
irpf90.make
|
||||||
|
irpf90_entities
|
||||||
|
tags
|
@ -30,7 +30,7 @@ Documentation
|
|||||||
Undocumented
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cid <http://github.com/LCPQ/quantum_package/tree/master/src/CID/H_apply.irp.f_shell_8#L406>`_
|
`h_apply_cid <http://github.com/LCPQ/quantum_package/tree/master/src/CID/H_apply.irp.f_shell_8#L408>`_
|
||||||
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.
|
||||||
|
|
||||||
@ -41,7 +41,7 @@ Documentation
|
|||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cid_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID/H_apply.irp.f_shell_8#L263>`_
|
`h_apply_cid_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID/H_apply.irp.f_shell_8#L264>`_
|
||||||
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.
|
||||||
@ -51,143 +51,143 @@ Documentation
|
|||||||
Undocumented
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cisd_selection_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/src/CID/H_apply.irp.f_shell_10#L1283>`_
|
`h_apply_cisd_selection_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/src/CID/H_apply.irp.f_shell_10#L1287>`_
|
||||||
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_cisd_selection_delta_rho_one_point_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID/H_apply.irp.f_shell_10#L765>`_
|
`h_apply_cisd_selection_delta_rho_one_point_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID/H_apply.irp.f_shell_10#L767>`_
|
||||||
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_cisd_selection_delta_rho_one_point_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID/H_apply.irp.f_shell_10#L1088>`_
|
`h_apply_cisd_selection_delta_rho_one_point_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID/H_apply.irp.f_shell_10#L1091>`_
|
||||||
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_cisd_selection_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/src/CID/H_apply.irp.f_shell_10#L6631>`_
|
`h_apply_cisd_selection_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/src/CID/H_apply.irp.f_shell_10#L6649>`_
|
||||||
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_cisd_selection_dipole_moment_z_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID/H_apply.irp.f_shell_10#L6113>`_
|
`h_apply_cisd_selection_dipole_moment_z_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID/H_apply.irp.f_shell_10#L6129>`_
|
||||||
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_cisd_selection_dipole_moment_z_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID/H_apply.irp.f_shell_10#L6436>`_
|
`h_apply_cisd_selection_dipole_moment_z_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID/H_apply.irp.f_shell_10#L6453>`_
|
||||||
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_cisd_selection_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/src/CID/H_apply.irp.f_shell_10#L5103>`_
|
`h_apply_cisd_selection_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/src/CID/H_apply.irp.f_shell_10#L5117>`_
|
||||||
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_cisd_selection_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/src/CID/H_apply.irp.f_shell_10#L5867>`_
|
`h_apply_cisd_selection_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/src/CID/H_apply.irp.f_shell_10#L5883>`_
|
||||||
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_cisd_selection_epstein_nesbet_2x2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID/H_apply.irp.f_shell_10#L5349>`_
|
`h_apply_cisd_selection_epstein_nesbet_2x2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID/H_apply.irp.f_shell_10#L5363>`_
|
||||||
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_cisd_selection_epstein_nesbet_2x2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID/H_apply.irp.f_shell_10#L5672>`_
|
`h_apply_cisd_selection_epstein_nesbet_2x2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID/H_apply.irp.f_shell_10#L5687>`_
|
||||||
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_cisd_selection_epstein_nesbet_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID/H_apply.irp.f_shell_10#L4585>`_
|
`h_apply_cisd_selection_epstein_nesbet_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID/H_apply.irp.f_shell_10#L4597>`_
|
||||||
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_cisd_selection_epstein_nesbet_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID/H_apply.irp.f_shell_10#L4908>`_
|
`h_apply_cisd_selection_epstein_nesbet_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID/H_apply.irp.f_shell_10#L4921>`_
|
||||||
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_cisd_selection_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/CID/H_apply.irp.f_shell_10#L4339>`_
|
`h_apply_cisd_selection_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/CID/H_apply.irp.f_shell_10#L4351>`_
|
||||||
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_cisd_selection_epstein_nesbet_sc2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID/H_apply.irp.f_shell_10#L3821>`_
|
`h_apply_cisd_selection_epstein_nesbet_sc2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID/H_apply.irp.f_shell_10#L3831>`_
|
||||||
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_cisd_selection_epstein_nesbet_sc2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID/H_apply.irp.f_shell_10#L4144>`_
|
`h_apply_cisd_selection_epstein_nesbet_sc2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID/H_apply.irp.f_shell_10#L4155>`_
|
||||||
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_cisd_selection_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/src/CID/H_apply.irp.f_shell_10#L3575>`_
|
`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/src/CID/H_apply.irp.f_shell_10#L3585>`_
|
||||||
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_cisd_selection_epstein_nesbet_sc2_no_projected_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID/H_apply.irp.f_shell_10#L3057>`_
|
`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID/H_apply.irp.f_shell_10#L3065>`_
|
||||||
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_cisd_selection_epstein_nesbet_sc2_no_projected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID/H_apply.irp.f_shell_10#L3380>`_
|
`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID/H_apply.irp.f_shell_10#L3389>`_
|
||||||
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_cisd_selection_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/src/CID/H_apply.irp.f_shell_10#L2811>`_
|
`h_apply_cisd_selection_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/src/CID/H_apply.irp.f_shell_10#L2819>`_
|
||||||
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_cisd_selection_epstein_nesbet_sc2_projected_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID/H_apply.irp.f_shell_10#L2293>`_
|
`h_apply_cisd_selection_epstein_nesbet_sc2_projected_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID/H_apply.irp.f_shell_10#L2299>`_
|
||||||
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_cisd_selection_epstein_nesbet_sc2_projected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID/H_apply.irp.f_shell_10#L2616>`_
|
`h_apply_cisd_selection_epstein_nesbet_sc2_projected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID/H_apply.irp.f_shell_10#L2623>`_
|
||||||
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_cisd_selection_h_core <http://github.com/LCPQ/quantum_package/tree/master/src/CID/H_apply.irp.f_shell_10#L2047>`_
|
`h_apply_cisd_selection_h_core <http://github.com/LCPQ/quantum_package/tree/master/src/CID/H_apply.irp.f_shell_10#L2053>`_
|
||||||
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_cisd_selection_h_core_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID/H_apply.irp.f_shell_10#L1529>`_
|
`h_apply_cisd_selection_h_core_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID/H_apply.irp.f_shell_10#L1533>`_
|
||||||
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_cisd_selection_h_core_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID/H_apply.irp.f_shell_10#L1852>`_
|
`h_apply_cisd_selection_h_core_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID/H_apply.irp.f_shell_10#L1857>`_
|
||||||
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_cisd_selection_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/src/CID/H_apply.irp.f_shell_10#L519>`_
|
`h_apply_cisd_selection_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/src/CID/H_apply.irp.f_shell_10#L521>`_
|
||||||
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.
|
||||||
|
|
||||||
@ -198,7 +198,7 @@ Documentation
|
|||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cisd_selection_moller_plesset_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID/H_apply.irp.f_shell_10#L324>`_
|
`h_apply_cisd_selection_moller_plesset_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID/H_apply.irp.f_shell_10#L325>`_
|
||||||
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.
|
||||||
|
49
plugins/CID_SC2_selected/.gitignore
vendored
49
plugins/CID_SC2_selected/.gitignore
vendored
@ -1,32 +1,31 @@
|
|||||||
# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py
|
# Automatically created by $QP_ROOT/scripts/module/module_handler.py
|
||||||
IRPF90_temp
|
.ninja_deps
|
||||||
|
.ninja_log
|
||||||
|
AO_Basis
|
||||||
|
Bitmask
|
||||||
|
CID
|
||||||
|
CID_selected
|
||||||
|
Determinants
|
||||||
|
Electrons
|
||||||
|
Ezfio_files
|
||||||
|
Hartree_Fock
|
||||||
IRPF90_man
|
IRPF90_man
|
||||||
irpf90_entities
|
IRPF90_temp
|
||||||
tags
|
Integrals_Bielec
|
||||||
irpf90.make
|
Integrals_Monoelec
|
||||||
|
MOGuess
|
||||||
|
MO_Basis
|
||||||
Makefile
|
Makefile
|
||||||
Makefile.depend
|
Makefile.depend
|
||||||
build.ninja
|
Nuclei
|
||||||
.ninja_log
|
|
||||||
.ninja_deps
|
|
||||||
ezfio_interface.irp.f
|
|
||||||
Ezfio_files
|
|
||||||
Perturbation
|
Perturbation
|
||||||
Determinants
|
Properties
|
||||||
Integrals_Monoelec
|
Pseudo
|
||||||
MO_Basis
|
|
||||||
Selectors_full
|
Selectors_full
|
||||||
SingleRefMethod
|
SingleRefMethod
|
||||||
Utils
|
Utils
|
||||||
CID
|
cid_sc2_selection
|
||||||
Pseudo
|
ezfio_interface.irp.f
|
||||||
Properties
|
irpf90.make
|
||||||
Bitmask
|
irpf90_entities
|
||||||
AO_Basis
|
tags
|
||||||
Electrons
|
|
||||||
MOGuess
|
|
||||||
CID_selected
|
|
||||||
Nuclei
|
|
||||||
Hartree_Fock
|
|
||||||
Integrals_Bielec
|
|
||||||
cid_sc2_selection
|
|
@ -12,7 +12,7 @@ Documentation
|
|||||||
Undocumented
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
`h_apply_pt2 <http://github.com/LCPQ/quantum_package/tree/master/src/CID_SC2_selected/H_apply.irp.f_shell_9#L487>`_
|
`h_apply_pt2 <http://github.com/LCPQ/quantum_package/tree/master/src/CID_SC2_selected/H_apply.irp.f_shell_9#L489>`_
|
||||||
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.
|
||||||
|
|
||||||
@ -23,7 +23,7 @@ Documentation
|
|||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_pt2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID_SC2_selected/H_apply.irp.f_shell_9#L306>`_
|
`h_apply_pt2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID_SC2_selected/H_apply.irp.f_shell_9#L307>`_
|
||||||
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.
|
||||||
|
49
plugins/CID_selected/.gitignore
vendored
49
plugins/CID_selected/.gitignore
vendored
@ -1,31 +1,30 @@
|
|||||||
# 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
|
|
||||||
build.ninja
|
|
||||||
.ninja_log
|
|
||||||
.ninja_deps
|
.ninja_deps
|
||||||
ezfio_interface.irp.f
|
.ninja_log
|
||||||
Ezfio_files
|
|
||||||
Perturbation
|
|
||||||
Determinants
|
|
||||||
Utils
|
|
||||||
Integrals_Monoelec
|
|
||||||
MO_Basis
|
|
||||||
Selectors_full
|
|
||||||
Integrals_Bielec
|
|
||||||
CID
|
|
||||||
Pseudo
|
|
||||||
AO_Basis
|
AO_Basis
|
||||||
Bitmask
|
Bitmask
|
||||||
SingleRefMethod
|
CID
|
||||||
|
Determinants
|
||||||
Electrons
|
Electrons
|
||||||
MOGuess
|
Ezfio_files
|
||||||
Nuclei
|
|
||||||
Hartree_Fock
|
Hartree_Fock
|
||||||
|
IRPF90_man
|
||||||
|
IRPF90_temp
|
||||||
|
Integrals_Bielec
|
||||||
|
Integrals_Monoelec
|
||||||
|
MOGuess
|
||||||
|
MO_Basis
|
||||||
|
Makefile
|
||||||
|
Makefile.depend
|
||||||
|
Nuclei
|
||||||
|
Perturbation
|
||||||
Properties
|
Properties
|
||||||
cid_selection
|
Pseudo
|
||||||
|
Selectors_full
|
||||||
|
SingleRefMethod
|
||||||
|
Utils
|
||||||
|
cid_selection
|
||||||
|
ezfio_interface.irp.f
|
||||||
|
irpf90.make
|
||||||
|
irpf90_entities
|
||||||
|
tags
|
@ -12,143 +12,143 @@ Documentation
|
|||||||
Undocumented
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cisd_selection_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L1283>`_
|
`h_apply_cisd_selection_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L1287>`_
|
||||||
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_cisd_selection_delta_rho_one_point_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L765>`_
|
`h_apply_cisd_selection_delta_rho_one_point_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L767>`_
|
||||||
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_cisd_selection_delta_rho_one_point_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L1088>`_
|
`h_apply_cisd_selection_delta_rho_one_point_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L1091>`_
|
||||||
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_cisd_selection_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L6631>`_
|
`h_apply_cisd_selection_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L6649>`_
|
||||||
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_cisd_selection_dipole_moment_z_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L6113>`_
|
`h_apply_cisd_selection_dipole_moment_z_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L6129>`_
|
||||||
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_cisd_selection_dipole_moment_z_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L6436>`_
|
`h_apply_cisd_selection_dipole_moment_z_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L6453>`_
|
||||||
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_cisd_selection_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L5103>`_
|
`h_apply_cisd_selection_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L5117>`_
|
||||||
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_cisd_selection_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L5867>`_
|
`h_apply_cisd_selection_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L5883>`_
|
||||||
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_cisd_selection_epstein_nesbet_2x2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L5349>`_
|
`h_apply_cisd_selection_epstein_nesbet_2x2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L5363>`_
|
||||||
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_cisd_selection_epstein_nesbet_2x2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L5672>`_
|
`h_apply_cisd_selection_epstein_nesbet_2x2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L5687>`_
|
||||||
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_cisd_selection_epstein_nesbet_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L4585>`_
|
`h_apply_cisd_selection_epstein_nesbet_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L4597>`_
|
||||||
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_cisd_selection_epstein_nesbet_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L4908>`_
|
`h_apply_cisd_selection_epstein_nesbet_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L4921>`_
|
||||||
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_cisd_selection_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L4339>`_
|
`h_apply_cisd_selection_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L4351>`_
|
||||||
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_cisd_selection_epstein_nesbet_sc2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L3821>`_
|
`h_apply_cisd_selection_epstein_nesbet_sc2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L3831>`_
|
||||||
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_cisd_selection_epstein_nesbet_sc2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L4144>`_
|
`h_apply_cisd_selection_epstein_nesbet_sc2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L4155>`_
|
||||||
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_cisd_selection_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L3575>`_
|
`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L3585>`_
|
||||||
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_cisd_selection_epstein_nesbet_sc2_no_projected_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L3057>`_
|
`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L3065>`_
|
||||||
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_cisd_selection_epstein_nesbet_sc2_no_projected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L3380>`_
|
`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L3389>`_
|
||||||
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_cisd_selection_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L2811>`_
|
`h_apply_cisd_selection_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L2819>`_
|
||||||
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_cisd_selection_epstein_nesbet_sc2_projected_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L2293>`_
|
`h_apply_cisd_selection_epstein_nesbet_sc2_projected_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L2299>`_
|
||||||
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_cisd_selection_epstein_nesbet_sc2_projected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L2616>`_
|
`h_apply_cisd_selection_epstein_nesbet_sc2_projected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L2623>`_
|
||||||
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_cisd_selection_h_core <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L2047>`_
|
`h_apply_cisd_selection_h_core <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L2053>`_
|
||||||
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_cisd_selection_h_core_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L1529>`_
|
`h_apply_cisd_selection_h_core_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L1533>`_
|
||||||
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_cisd_selection_h_core_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L1852>`_
|
`h_apply_cisd_selection_h_core_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L1857>`_
|
||||||
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_cisd_selection_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L519>`_
|
`h_apply_cisd_selection_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L521>`_
|
||||||
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.
|
||||||
|
|
||||||
@ -159,7 +159,7 @@ Documentation
|
|||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cisd_selection_moller_plesset_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L324>`_
|
`h_apply_cisd_selection_moller_plesset_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L325>`_
|
||||||
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.
|
||||||
|
43
plugins/CIS/.gitignore
vendored
43
plugins/CIS/.gitignore
vendored
@ -1,29 +1,28 @@
|
|||||||
# 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
|
|
||||||
build.ninja
|
|
||||||
.ninja_log
|
|
||||||
.ninja_deps
|
.ninja_deps
|
||||||
ezfio_interface.irp.f
|
.ninja_log
|
||||||
Ezfio_files
|
|
||||||
Determinants
|
|
||||||
Integrals_Monoelec
|
|
||||||
MO_Basis
|
|
||||||
Selectors_full
|
|
||||||
Utils
|
|
||||||
Pseudo
|
|
||||||
AO_Basis
|
AO_Basis
|
||||||
Bitmask
|
Bitmask
|
||||||
SingleRefMethod
|
Determinants
|
||||||
Electrons
|
Electrons
|
||||||
MOGuess
|
Ezfio_files
|
||||||
Nuclei
|
|
||||||
Hartree_Fock
|
Hartree_Fock
|
||||||
|
IRPF90_man
|
||||||
|
IRPF90_temp
|
||||||
Integrals_Bielec
|
Integrals_Bielec
|
||||||
|
Integrals_Monoelec
|
||||||
|
MOGuess
|
||||||
|
MO_Basis
|
||||||
|
Makefile
|
||||||
|
Makefile.depend
|
||||||
|
Nuclei
|
||||||
|
Pseudo
|
||||||
|
Selectors_full
|
||||||
|
SingleRefMethod
|
||||||
|
Utils
|
||||||
|
cis
|
||||||
|
ezfio_interface.irp.f
|
||||||
|
irpf90.make
|
||||||
|
irpf90_entities
|
||||||
super_ci
|
super_ci
|
||||||
cis
|
tags
|
@ -17,7 +17,7 @@ Documentation
|
|||||||
Undocumented
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cis <http://github.com/LCPQ/quantum_package/tree/master/src/CIS/H_apply.irp.f_shell_8#L406>`_
|
`h_apply_cis <http://github.com/LCPQ/quantum_package/tree/master/src/CIS/H_apply.irp.f_shell_8#L408>`_
|
||||||
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.
|
||||||
|
|
||||||
@ -28,7 +28,7 @@ Documentation
|
|||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cis_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CIS/H_apply.irp.f_shell_8#L263>`_
|
`h_apply_cis_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CIS/H_apply.irp.f_shell_8#L264>`_
|
||||||
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.
|
||||||
|
43
plugins/CISD/.gitignore
vendored
43
plugins/CISD/.gitignore
vendored
@ -1,29 +1,28 @@
|
|||||||
# Automatically created by /home/giner/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
|
|
||||||
build.ninja
|
|
||||||
.ninja_log
|
|
||||||
.ninja_deps
|
.ninja_deps
|
||||||
ezfio_interface.irp.f
|
.ninja_log
|
||||||
Ezfio_files
|
|
||||||
Determinants
|
|
||||||
Integrals_Monoelec
|
|
||||||
MO_Basis
|
|
||||||
Selectors_full
|
|
||||||
Utils
|
|
||||||
Pseudo
|
|
||||||
AO_Basis
|
AO_Basis
|
||||||
Bitmask
|
Bitmask
|
||||||
SingleRefMethod
|
Determinants
|
||||||
Electrons
|
Electrons
|
||||||
MOGuess
|
Ezfio_files
|
||||||
Nuclei
|
|
||||||
Hartree_Fock
|
Hartree_Fock
|
||||||
|
IRPF90_man
|
||||||
|
IRPF90_temp
|
||||||
Integrals_Bielec
|
Integrals_Bielec
|
||||||
|
Integrals_Monoelec
|
||||||
|
MOGuess
|
||||||
|
MO_Basis
|
||||||
|
Makefile
|
||||||
|
Makefile.depend
|
||||||
|
Nuclei
|
||||||
|
Pseudo
|
||||||
|
Selectors_full
|
||||||
|
SingleRefMethod
|
||||||
|
Utils
|
||||||
|
cisd
|
||||||
cisd_lapack
|
cisd_lapack
|
||||||
cisd
|
ezfio_interface.irp.f
|
||||||
|
irpf90.make
|
||||||
|
irpf90_entities
|
||||||
|
tags
|
@ -26,7 +26,7 @@ Documentation
|
|||||||
.. Do not edit this section. It was auto-generated from the
|
.. Do not edit this section. It was auto-generated from the
|
||||||
.. by the `update_README.py` script.
|
.. by the `update_README.py` script.
|
||||||
|
|
||||||
`h_apply_cisd <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_8#L406>`_
|
`h_apply_cisd <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_8#L408>`_
|
||||||
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.
|
||||||
|
|
||||||
@ -37,7 +37,7 @@ Documentation
|
|||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cisd_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_8#L263>`_
|
`h_apply_cisd_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_8#L264>`_
|
||||||
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.
|
||||||
@ -47,154 +47,154 @@ Documentation
|
|||||||
Undocumented
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cisd_selection_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L5867>`_
|
`h_apply_cisd_selection_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L1287>`_
|
||||||
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_cisd_selection_delta_rho_one_point_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L5349>`_
|
`h_apply_cisd_selection_delta_rho_one_point_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L767>`_
|
||||||
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_cisd_selection_delta_rho_one_point_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L5672>`_
|
`h_apply_cisd_selection_delta_rho_one_point_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L1091>`_
|
||||||
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_cisd_selection_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L6631>`_
|
`h_apply_cisd_selection_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L6649>`_
|
||||||
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_cisd_selection_dipole_moment_z_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L6113>`_
|
`h_apply_cisd_selection_dipole_moment_z_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L6129>`_
|
||||||
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_cisd_selection_dipole_moment_z_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L6436>`_
|
`h_apply_cisd_selection_dipole_moment_z_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L6453>`_
|
||||||
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_cisd_selection_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L1283>`_
|
`h_apply_cisd_selection_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L5117>`_
|
||||||
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_cisd_selection_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L2047>`_
|
`h_apply_cisd_selection_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L5883>`_
|
||||||
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_cisd_selection_epstein_nesbet_2x2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L1529>`_
|
`h_apply_cisd_selection_epstein_nesbet_2x2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L5363>`_
|
||||||
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_cisd_selection_epstein_nesbet_2x2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L1852>`_
|
`h_apply_cisd_selection_epstein_nesbet_2x2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L5687>`_
|
||||||
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_cisd_selection_epstein_nesbet_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L765>`_
|
`h_apply_cisd_selection_epstein_nesbet_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L4597>`_
|
||||||
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_cisd_selection_epstein_nesbet_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L1088>`_
|
`h_apply_cisd_selection_epstein_nesbet_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L4921>`_
|
||||||
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_cisd_selection_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L4339>`_
|
`h_apply_cisd_selection_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L4351>`_
|
||||||
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_cisd_selection_epstein_nesbet_sc2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L3821>`_
|
`h_apply_cisd_selection_epstein_nesbet_sc2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L3831>`_
|
||||||
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_cisd_selection_epstein_nesbet_sc2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L4144>`_
|
`h_apply_cisd_selection_epstein_nesbet_sc2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L4155>`_
|
||||||
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_cisd_selection_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L3575>`_
|
`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L3585>`_
|
||||||
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_cisd_selection_epstein_nesbet_sc2_no_projected_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L3057>`_
|
`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L3065>`_
|
||||||
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_cisd_selection_epstein_nesbet_sc2_no_projected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L3380>`_
|
`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L3389>`_
|
||||||
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_cisd_selection_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L2811>`_
|
`h_apply_cisd_selection_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L2819>`_
|
||||||
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_cisd_selection_epstein_nesbet_sc2_projected_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L2293>`_
|
`h_apply_cisd_selection_epstein_nesbet_sc2_projected_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L2299>`_
|
||||||
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_cisd_selection_epstein_nesbet_sc2_projected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L2616>`_
|
`h_apply_cisd_selection_epstein_nesbet_sc2_projected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L2623>`_
|
||||||
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_cisd_selection_h_core <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L519>`_
|
`h_apply_cisd_selection_h_core <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L2053>`_
|
||||||
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_cisd_selection_h_core_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L1>`_
|
`h_apply_cisd_selection_h_core_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L1533>`_
|
||||||
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_cisd_selection_h_core_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L324>`_
|
`h_apply_cisd_selection_h_core_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L1857>`_
|
||||||
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_cisd_selection_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L5103>`_
|
`h_apply_cisd_selection_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L521>`_
|
||||||
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_cisd_selection_moller_plesset_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L4585>`_
|
`h_apply_cisd_selection_moller_plesset_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L1>`_
|
||||||
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_cisd_selection_moller_plesset_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L4908>`_
|
`h_apply_cisd_selection_moller_plesset_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L325>`_
|
||||||
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.
|
||||||
|
49
plugins/CISD_SC2_selected/.gitignore
vendored
49
plugins/CISD_SC2_selected/.gitignore
vendored
@ -1,32 +1,31 @@
|
|||||||
# Automatically created by /home/giner/quantum_package/scripts/module/module_handler.py
|
# Automatically created by $QP_ROOT/scripts/module/module_handler.py
|
||||||
IRPF90_temp
|
.ninja_deps
|
||||||
|
.ninja_log
|
||||||
|
AO_Basis
|
||||||
|
Bitmask
|
||||||
|
CISD
|
||||||
|
CISD_selected
|
||||||
|
Determinants
|
||||||
|
Electrons
|
||||||
|
Ezfio_files
|
||||||
|
Hartree_Fock
|
||||||
IRPF90_man
|
IRPF90_man
|
||||||
irpf90_entities
|
IRPF90_temp
|
||||||
tags
|
Integrals_Bielec
|
||||||
irpf90.make
|
Integrals_Monoelec
|
||||||
|
MOGuess
|
||||||
|
MO_Basis
|
||||||
Makefile
|
Makefile
|
||||||
Makefile.depend
|
Makefile.depend
|
||||||
build.ninja
|
Nuclei
|
||||||
.ninja_log
|
|
||||||
.ninja_deps
|
|
||||||
ezfio_interface.irp.f
|
|
||||||
Ezfio_files
|
|
||||||
Perturbation
|
Perturbation
|
||||||
Determinants
|
Properties
|
||||||
Integrals_Monoelec
|
Pseudo
|
||||||
MO_Basis
|
|
||||||
Selectors_full
|
Selectors_full
|
||||||
SingleRefMethod
|
SingleRefMethod
|
||||||
Utils
|
Utils
|
||||||
Pseudo
|
cisd_sc2_selection
|
||||||
Properties
|
ezfio_interface.irp.f
|
||||||
Bitmask
|
irpf90.make
|
||||||
AO_Basis
|
irpf90_entities
|
||||||
Electrons
|
tags
|
||||||
CISD_selected
|
|
||||||
MOGuess
|
|
||||||
CISD
|
|
||||||
Nuclei
|
|
||||||
Hartree_Fock
|
|
||||||
Integrals_Bielec
|
|
||||||
cisd_sc2_selection
|
|
@ -12,41 +12,41 @@ Documentation
|
|||||||
Undocumented
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
`h_apply_pt2 <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_SC2_selected/H_apply.irp.f_shell_17#L1253>`_
|
`h_apply_pt2 <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_SC2_selected/H_apply.irp.f_shell_17#L1257>`_
|
||||||
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_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_SC2_selected/H_apply.irp.f_shell_17#L767>`_
|
`h_apply_pt2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_SC2_selected/H_apply.irp.f_shell_17#L769>`_
|
||||||
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_en_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_SC2_selected/H_apply.irp.f_shell_17#L1946>`_
|
`h_apply_pt2_en_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_SC2_selected/H_apply.irp.f_shell_17#L1952>`_
|
||||||
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_en_sc2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_SC2_selected/H_apply.irp.f_shell_17#L1460>`_
|
`h_apply_pt2_en_sc2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_SC2_selected/H_apply.irp.f_shell_17#L1464>`_
|
||||||
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_en_sc2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_SC2_selected/H_apply.irp.f_shell_17#L1765>`_
|
`h_apply_pt2_en_sc2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_SC2_selected/H_apply.irp.f_shell_17#L1770>`_
|
||||||
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_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_SC2_selected/H_apply.irp.f_shell_17#L1072>`_
|
`h_apply_pt2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_SC2_selected/H_apply.irp.f_shell_17#L1075>`_
|
||||||
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_sc2_selected <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_SC2_selected/H_apply.irp.f_shell_17#L521>`_
|
`h_apply_sc2_selected <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_SC2_selected/H_apply.irp.f_shell_17#L523>`_
|
||||||
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.
|
||||||
|
|
||||||
@ -57,7 +57,7 @@ Documentation
|
|||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_sc2_selected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_SC2_selected/H_apply.irp.f_shell_17#L326>`_
|
`h_apply_sc2_selected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_SC2_selected/H_apply.irp.f_shell_17#L327>`_
|
||||||
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.
|
||||||
|
49
plugins/CISD_selected/.gitignore
vendored
49
plugins/CISD_selected/.gitignore
vendored
@ -1,31 +1,30 @@
|
|||||||
# Automatically created by /home/giner/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
|
|
||||||
build.ninja
|
|
||||||
.ninja_log
|
|
||||||
.ninja_deps
|
.ninja_deps
|
||||||
ezfio_interface.irp.f
|
.ninja_log
|
||||||
Ezfio_files
|
|
||||||
Perturbation
|
|
||||||
Determinants
|
|
||||||
Utils
|
|
||||||
Integrals_Monoelec
|
|
||||||
MO_Basis
|
|
||||||
Selectors_full
|
|
||||||
Integrals_Bielec
|
|
||||||
Pseudo
|
|
||||||
AO_Basis
|
AO_Basis
|
||||||
Bitmask
|
Bitmask
|
||||||
SingleRefMethod
|
|
||||||
Electrons
|
|
||||||
MOGuess
|
|
||||||
CISD
|
CISD
|
||||||
Nuclei
|
Determinants
|
||||||
|
Electrons
|
||||||
|
Ezfio_files
|
||||||
Hartree_Fock
|
Hartree_Fock
|
||||||
|
IRPF90_man
|
||||||
|
IRPF90_temp
|
||||||
|
Integrals_Bielec
|
||||||
|
Integrals_Monoelec
|
||||||
|
MOGuess
|
||||||
|
MO_Basis
|
||||||
|
Makefile
|
||||||
|
Makefile.depend
|
||||||
|
Nuclei
|
||||||
|
Perturbation
|
||||||
Properties
|
Properties
|
||||||
cisd_selection
|
Pseudo
|
||||||
|
Selectors_full
|
||||||
|
SingleRefMethod
|
||||||
|
Utils
|
||||||
|
cisd_selection
|
||||||
|
ezfio_interface.irp.f
|
||||||
|
irpf90.make
|
||||||
|
irpf90_entities
|
||||||
|
tags
|
@ -12,154 +12,154 @@ Documentation
|
|||||||
Undocumented
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cisd_selection_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L5867>`_
|
`h_apply_cisd_selection_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L1287>`_
|
||||||
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_cisd_selection_delta_rho_one_point_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L5349>`_
|
`h_apply_cisd_selection_delta_rho_one_point_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L767>`_
|
||||||
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_cisd_selection_delta_rho_one_point_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L5672>`_
|
`h_apply_cisd_selection_delta_rho_one_point_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L1091>`_
|
||||||
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_cisd_selection_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L6631>`_
|
`h_apply_cisd_selection_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L6649>`_
|
||||||
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_cisd_selection_dipole_moment_z_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L6113>`_
|
`h_apply_cisd_selection_dipole_moment_z_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L6129>`_
|
||||||
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_cisd_selection_dipole_moment_z_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L6436>`_
|
`h_apply_cisd_selection_dipole_moment_z_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L6453>`_
|
||||||
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_cisd_selection_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L1283>`_
|
`h_apply_cisd_selection_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L5117>`_
|
||||||
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_cisd_selection_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L2047>`_
|
`h_apply_cisd_selection_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L5883>`_
|
||||||
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_cisd_selection_epstein_nesbet_2x2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L1529>`_
|
`h_apply_cisd_selection_epstein_nesbet_2x2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L5363>`_
|
||||||
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_cisd_selection_epstein_nesbet_2x2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L1852>`_
|
`h_apply_cisd_selection_epstein_nesbet_2x2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L5687>`_
|
||||||
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_cisd_selection_epstein_nesbet_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L765>`_
|
`h_apply_cisd_selection_epstein_nesbet_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L4597>`_
|
||||||
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_cisd_selection_epstein_nesbet_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L1088>`_
|
`h_apply_cisd_selection_epstein_nesbet_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L4921>`_
|
||||||
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_cisd_selection_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L4339>`_
|
`h_apply_cisd_selection_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L4351>`_
|
||||||
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_cisd_selection_epstein_nesbet_sc2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L3821>`_
|
`h_apply_cisd_selection_epstein_nesbet_sc2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L3831>`_
|
||||||
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_cisd_selection_epstein_nesbet_sc2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L4144>`_
|
`h_apply_cisd_selection_epstein_nesbet_sc2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L4155>`_
|
||||||
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_cisd_selection_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L3575>`_
|
`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L3585>`_
|
||||||
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_cisd_selection_epstein_nesbet_sc2_no_projected_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L3057>`_
|
`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L3065>`_
|
||||||
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_cisd_selection_epstein_nesbet_sc2_no_projected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L3380>`_
|
`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L3389>`_
|
||||||
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_cisd_selection_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L2811>`_
|
`h_apply_cisd_selection_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L2819>`_
|
||||||
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_cisd_selection_epstein_nesbet_sc2_projected_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L2293>`_
|
`h_apply_cisd_selection_epstein_nesbet_sc2_projected_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L2299>`_
|
||||||
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_cisd_selection_epstein_nesbet_sc2_projected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L2616>`_
|
`h_apply_cisd_selection_epstein_nesbet_sc2_projected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L2623>`_
|
||||||
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_cisd_selection_h_core <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L519>`_
|
`h_apply_cisd_selection_h_core <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L2053>`_
|
||||||
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_cisd_selection_h_core_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L1>`_
|
`h_apply_cisd_selection_h_core_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L1533>`_
|
||||||
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_cisd_selection_h_core_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L324>`_
|
`h_apply_cisd_selection_h_core_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L1857>`_
|
||||||
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_cisd_selection_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L5103>`_
|
`h_apply_cisd_selection_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L521>`_
|
||||||
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_cisd_selection_moller_plesset_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L4585>`_
|
`h_apply_cisd_selection_moller_plesset_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L1>`_
|
||||||
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_cisd_selection_moller_plesset_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L4908>`_
|
`h_apply_cisd_selection_moller_plesset_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L325>`_
|
||||||
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.
|
||||||
|
36
plugins/Casino/.gitignore
vendored
36
plugins/Casino/.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
|
||||||
save_for_casino
|
Utils
|
||||||
|
ezfio_interface.irp.f
|
||||||
|
irpf90.make
|
||||||
|
irpf90_entities
|
||||||
|
save_for_casino
|
||||||
|
tags
|
49
plugins/DDCI_selected/.gitignore
vendored
49
plugins/DDCI_selected/.gitignore
vendored
@ -1,30 +1,29 @@
|
|||||||
# Automatically created by /home/giner/quantum_package/scripts/module/module_handler.py
|
# Automatically created by $QP_ROOT/scripts/module/module_handler.py
|
||||||
IRPF90_temp
|
.ninja_deps
|
||||||
|
.ninja_log
|
||||||
|
AO_Basis
|
||||||
|
Bitmask
|
||||||
|
Determinants
|
||||||
|
Electrons
|
||||||
|
Ezfio_files
|
||||||
|
Generators_CAS
|
||||||
|
Hartree_Fock
|
||||||
IRPF90_man
|
IRPF90_man
|
||||||
irpf90_entities
|
IRPF90_temp
|
||||||
tags
|
Integrals_Bielec
|
||||||
irpf90.make
|
Integrals_Monoelec
|
||||||
|
MOGuess
|
||||||
|
MO_Basis
|
||||||
Makefile
|
Makefile
|
||||||
Makefile.depend
|
Makefile.depend
|
||||||
build.ninja
|
|
||||||
.ninja_log
|
|
||||||
.ninja_deps
|
|
||||||
ezfio_interface.irp.f
|
|
||||||
Ezfio_files
|
|
||||||
Perturbation
|
|
||||||
Determinants
|
|
||||||
Utils
|
|
||||||
Integrals_Monoelec
|
|
||||||
MO_Basis
|
|
||||||
Selectors_full
|
|
||||||
Integrals_Bielec
|
|
||||||
Pseudo
|
|
||||||
Bitmask
|
|
||||||
Generators_CAS
|
|
||||||
AO_Basis
|
|
||||||
Electrons
|
|
||||||
MOGuess
|
|
||||||
Nuclei
|
Nuclei
|
||||||
Hartree_Fock
|
Perturbation
|
||||||
Properties
|
Properties
|
||||||
ddci
|
Pseudo
|
||||||
|
Selectors_full
|
||||||
|
Utils
|
||||||
|
ddci
|
||||||
|
ezfio_interface.irp.f
|
||||||
|
irpf90.make
|
||||||
|
irpf90_entities
|
||||||
|
tags
|
@ -8,28 +8,28 @@ Documentation
|
|||||||
.. Do not edit this section. It was auto-generated from the
|
.. Do not edit this section. It was auto-generated from the
|
||||||
.. by the `update_README.py` script.
|
.. by the `update_README.py` script.
|
||||||
|
|
||||||
`full_ci <http://github.com/LCPQ/quantum_package/tree/master/src/DDCI_selected/ddci.irp.f#L1>`_
|
`ddci <http://github.com/LCPQ/quantum_package/tree/master/src/DDCI_selected/ddci.irp.f#L1>`_
|
||||||
Undocumented
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
`h_apply_ddci_pt2 <http://github.com/LCPQ/quantum_package/tree/master/src/DDCI_selected/H_apply.irp.f_shell_15#L1267>`_
|
`h_apply_ddci_pt2 <http://github.com/LCPQ/quantum_package/tree/master/src/DDCI_selected/H_apply.irp.f_shell_15#L1271>`_
|
||||||
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_ddci_pt2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/DDCI_selected/H_apply.irp.f_shell_15#L774>`_
|
`h_apply_ddci_pt2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/DDCI_selected/H_apply.irp.f_shell_15#L776>`_
|
||||||
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_ddci_pt2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/DDCI_selected/H_apply.irp.f_shell_15#L1083>`_
|
`h_apply_ddci_pt2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/DDCI_selected/H_apply.irp.f_shell_15#L1086>`_
|
||||||
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_ddci_selection <http://github.com/LCPQ/quantum_package/tree/master/src/DDCI_selected/H_apply.irp.f_shell_15#L528>`_
|
`h_apply_ddci_selection <http://github.com/LCPQ/quantum_package/tree/master/src/DDCI_selected/H_apply.irp.f_shell_15#L530>`_
|
||||||
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.
|
||||||
|
|
||||||
@ -40,7 +40,7 @@ Documentation
|
|||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_ddci_selection_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/DDCI_selected/H_apply.irp.f_shell_15#L330>`_
|
`h_apply_ddci_selection_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/DDCI_selected/H_apply.irp.f_shell_15#L331>`_
|
||||||
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.
|
||||||
|
1
plugins/DensityMatrix/NEEDED_CHILDREN_MODULES
Normal file
1
plugins/DensityMatrix/NEEDED_CHILDREN_MODULES
Normal file
@ -0,0 +1 @@
|
|||||||
|
Bitmask
|
1
plugins/FCIdump/.gitignore
vendored
1
plugins/FCIdump/.gitignore
vendored
@ -6,7 +6,6 @@ tags
|
|||||||
irpf90.make
|
irpf90.make
|
||||||
Makefile
|
Makefile
|
||||||
Makefile.depend
|
Makefile.depend
|
||||||
build.ninja
|
|
||||||
.ninja_log
|
.ninja_log
|
||||||
.ninja_deps
|
.ninja_deps
|
||||||
ezfio_interface.irp.f
|
ezfio_interface.irp.f
|
||||||
|
Binary file not shown.
Before Width: | Height: | Size: 60 KiB |
@ -29,16 +29,6 @@ Documentation
|
|||||||
Alpha Fock matrix in AO basis set
|
Alpha Fock matrix in AO basis set
|
||||||
|
|
||||||
|
|
||||||
`big <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/test.irp.f#L1>`_
|
|
||||||
Produce `Huckel` MO orbital
|
|
||||||
output: mo_basis.mo_tot_num mo_basis.mo_label mo_basis.ao_md5 mo_basis.mo_coef mo_basis.mo_occ
|
|
||||||
Produce `Hartree_Fock` MO orbital
|
|
||||||
output: mo_basis.mo_tot_num mo_basis.mo_label mo_basis.ao_md5 mo_basis.mo_coef mo_basis.mo_occ
|
|
||||||
output: hartree_fock.energy
|
|
||||||
input: mo_basis.mo_coef
|
|
||||||
Run SCF calculation
|
|
||||||
|
|
||||||
|
|
||||||
`create_guess <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/SCF.irp.f#L13>`_
|
`create_guess <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/SCF.irp.f#L13>`_
|
||||||
Create an MO guess if no MOs are present in the EZFIO directory
|
Create an MO guess if no MOs are present in the EZFIO directory
|
||||||
|
|
||||||
|
47
plugins/MP2/.gitignore
vendored
47
plugins/MP2/.gitignore
vendored
@ -1,30 +1,29 @@
|
|||||||
# 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
|
|
||||||
build.ninja
|
|
||||||
.ninja_log
|
|
||||||
.ninja_deps
|
.ninja_deps
|
||||||
ezfio_interface.irp.f
|
.ninja_log
|
||||||
Ezfio_files
|
|
||||||
Perturbation
|
|
||||||
Determinants
|
|
||||||
Utils
|
|
||||||
Integrals_Monoelec
|
|
||||||
MO_Basis
|
|
||||||
Selectors_full
|
|
||||||
Integrals_Bielec
|
|
||||||
Pseudo
|
|
||||||
AO_Basis
|
AO_Basis
|
||||||
Bitmask
|
Bitmask
|
||||||
SingleRefMethod
|
Determinants
|
||||||
Electrons
|
Electrons
|
||||||
MOGuess
|
Ezfio_files
|
||||||
Nuclei
|
|
||||||
Hartree_Fock
|
Hartree_Fock
|
||||||
|
IRPF90_man
|
||||||
|
IRPF90_temp
|
||||||
|
Integrals_Bielec
|
||||||
|
Integrals_Monoelec
|
||||||
|
MOGuess
|
||||||
|
MO_Basis
|
||||||
|
Makefile
|
||||||
|
Makefile.depend
|
||||||
|
Nuclei
|
||||||
|
Perturbation
|
||||||
Properties
|
Properties
|
||||||
mp2
|
Pseudo
|
||||||
|
Selectors_full
|
||||||
|
SingleRefMethod
|
||||||
|
Utils
|
||||||
|
ezfio_interface.irp.f
|
||||||
|
irpf90.make
|
||||||
|
irpf90_entities
|
||||||
|
mp2
|
||||||
|
tags
|
@ -8,7 +8,7 @@ Documentation
|
|||||||
.. Do not edit this section. It was auto-generated from the
|
.. Do not edit this section. It was auto-generated from the
|
||||||
.. by the `update_README.py` script.
|
.. by the `update_README.py` script.
|
||||||
|
|
||||||
`h_apply_mp2 <http://github.com/LCPQ/quantum_package/tree/master/src/MP2/H_apply.irp.f_shell_9#L485>`_
|
`h_apply_mp2 <http://github.com/LCPQ/quantum_package/tree/master/src/MP2/H_apply.irp.f_shell_9#L487>`_
|
||||||
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.
|
||||||
|
|
||||||
@ -19,7 +19,7 @@ Documentation
|
|||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_mp2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/MP2/H_apply.irp.f_shell_9#L304>`_
|
`h_apply_mp2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/MP2/H_apply.irp.f_shell_9#L305>`_
|
||||||
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.
|
||||||
|
@ -85,92 +85,92 @@ Documentation
|
|||||||
Undocumented
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
`perturb_buffer_by_mono_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L791>`_
|
`perturb_buffer_by_mono_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L161>`_
|
||||||
Applly pertubration ``delta_rho_one_point`` to the buffer of determinants generated in the H_apply
|
Applly pertubration ``delta_rho_one_point`` to the buffer of determinants generated in the H_apply
|
||||||
routine.
|
routine.
|
||||||
|
|
||||||
|
|
||||||
`perturb_buffer_by_mono_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L686>`_
|
`perturb_buffer_by_mono_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L896>`_
|
||||||
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/src/Perturbation/perturbation.irp.f_shell_13#L476>`_
|
`perturb_buffer_by_mono_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L686>`_
|
||||||
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/src/Perturbation/perturbation.irp.f_shell_13#L581>`_
|
`perturb_buffer_by_mono_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L791>`_
|
||||||
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/src/Perturbation/perturbation.irp.f_shell_13#L371>`_
|
`perturb_buffer_by_mono_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L581>`_
|
||||||
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/src/Perturbation/perturbation.irp.f_shell_13#L266>`_
|
`perturb_buffer_by_mono_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L476>`_
|
||||||
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/src/Perturbation/perturbation.irp.f_shell_13#L161>`_
|
`perturb_buffer_by_mono_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L371>`_
|
||||||
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/src/Perturbation/perturbation.irp.f_shell_13#L56>`_
|
`perturb_buffer_by_mono_h_core <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L266>`_
|
||||||
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/src/Perturbation/perturbation.irp.f_shell_13#L896>`_
|
`perturb_buffer_by_mono_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L56>`_
|
||||||
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.
|
||||||
|
|
||||||
|
|
||||||
`perturb_buffer_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L740>`_
|
`perturb_buffer_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L110>`_
|
||||||
Applly pertubration ``delta_rho_one_point`` to the buffer of determinants generated in the H_apply
|
Applly pertubration ``delta_rho_one_point`` to the buffer of determinants generated in the H_apply
|
||||||
routine.
|
routine.
|
||||||
|
|
||||||
|
|
||||||
`perturb_buffer_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L635>`_
|
`perturb_buffer_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L845>`_
|
||||||
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/src/Perturbation/perturbation.irp.f_shell_13#L425>`_
|
`perturb_buffer_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L635>`_
|
||||||
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/src/Perturbation/perturbation.irp.f_shell_13#L530>`_
|
`perturb_buffer_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L740>`_
|
||||||
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/src/Perturbation/perturbation.irp.f_shell_13#L320>`_
|
`perturb_buffer_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L530>`_
|
||||||
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/src/Perturbation/perturbation.irp.f_shell_13#L215>`_
|
`perturb_buffer_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L425>`_
|
||||||
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/src/Perturbation/perturbation.irp.f_shell_13#L110>`_
|
`perturb_buffer_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L320>`_
|
||||||
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/src/Perturbation/perturbation.irp.f_shell_13#L5>`_
|
`perturb_buffer_h_core <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L215>`_
|
||||||
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/src/Perturbation/perturbation.irp.f_shell_13#L845>`_
|
`perturb_buffer_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L5>`_
|
||||||
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.
|
||||||
|
|
||||||
|
2
plugins/QmcChem/.gitignore
vendored
2
plugins/QmcChem/.gitignore
vendored
@ -20,4 +20,4 @@ ezfio_interface.irp.f
|
|||||||
irpf90.make
|
irpf90.make
|
||||||
irpf90_entities
|
irpf90_entities
|
||||||
save_for_qmcchem
|
save_for_qmcchem
|
||||||
tags
|
tags
|
||||||
|
Binary file not shown.
Before Width: | Height: | Size: 73 KiB After Width: | Height: | Size: 64 KiB |
Binary file not shown.
Before Width: | Height: | Size: 61 KiB |
18
plugins/loc_cele/.gitignore
vendored
Normal file
18
plugins/loc_cele/.gitignore
vendored
Normal file
@ -0,0 +1,18 @@
|
|||||||
|
# Automatically created by $QP_ROOT/scripts/module/module_handler.py
|
||||||
|
.ninja_deps
|
||||||
|
.ninja_log
|
||||||
|
AO_Basis
|
||||||
|
Electrons
|
||||||
|
Ezfio_files
|
||||||
|
IRPF90_man
|
||||||
|
IRPF90_temp
|
||||||
|
MO_Basis
|
||||||
|
Makefile
|
||||||
|
Makefile.depend
|
||||||
|
Nuclei
|
||||||
|
Utils
|
||||||
|
ezfio_interface.irp.f
|
||||||
|
irpf90.make
|
||||||
|
irpf90_entities
|
||||||
|
loc_cele
|
||||||
|
tags
|
@ -531,7 +531,7 @@ def ninja_readme_build(path_module, d_irp, dict_root_path):
|
|||||||
tags = join(root_module.abs, "tags")
|
tags = join(root_module.abs, "tags")
|
||||||
str_depend = " ".join(d_irp[path_module]["l_depend"])
|
str_depend = " ".join(d_irp[path_module]["l_depend"])
|
||||||
|
|
||||||
tree = join(root_module.abs, "tree_dependency.png")
|
tree = join(path_module.abs, "tree_dependency.png")
|
||||||
|
|
||||||
l_string = ["build {0}: build_readme {1} {2} {3}".format(path_readme,
|
l_string = ["build {0}: build_readme {1} {2} {3}".format(path_readme,
|
||||||
tags,
|
tags,
|
||||||
@ -664,31 +664,24 @@ def ninja_binaries_build(path_module, l_children, d_binaries):
|
|||||||
# s t r i n g #
|
# s t r i n g #
|
||||||
# ~#~#~#~#~#~ #
|
# ~#~#~#~#~#~ #
|
||||||
|
|
||||||
|
path_readme = os.path.join(path_module.abs, "README.rst")
|
||||||
|
path_png = os.path.join(path_module.abs, "tree_dependency.png")
|
||||||
|
|
||||||
l_string = ["build {0}: build_binaries {1} {2}".format(" ".join(l_abs_bin),
|
l_string = ["build {0}: build_binaries {1} {2}".format(" ".join(l_abs_bin),
|
||||||
EZFIO_LIB,
|
EZFIO_LIB,
|
||||||
ninja_module_path),
|
ninja_module_path),
|
||||||
" module_abs = {0}".format(path_module.abs),
|
" module_abs = {0}".format(path_module.abs),
|
||||||
" module_rel = {0}".format(path_module.rel), ""]
|
" module_rel = {0}".format(path_module.rel), ""]
|
||||||
|
|
||||||
l_string += ["build module_{0}: phony {1}".format(path_module.rel,
|
l_string += ["build module_{0}: phony {1} {2} {3}".format(path_module.rel,
|
||||||
" ".join(l_abs_bin)), ""]
|
" ".join(l_abs_bin),
|
||||||
|
path_readme,
|
||||||
|
path_png
|
||||||
|
), ""]
|
||||||
|
|
||||||
return l_string
|
return l_string
|
||||||
|
|
||||||
|
|
||||||
#
|
|
||||||
# |\/| _ _| | _
|
|
||||||
# | | (_) (_| |_| | (/_
|
|
||||||
#
|
|
||||||
def create_module_ninja():
|
|
||||||
"""
|
|
||||||
In a module create a build.ninja
|
|
||||||
"""
|
|
||||||
|
|
||||||
l_string = ["rule all:"]
|
|
||||||
return l_string
|
|
||||||
|
|
||||||
|
|
||||||
# ___
|
# ___
|
||||||
# | ._ _ _ _| _ ._ _ ._ _| _ ._ _ o _ _
|
# | ._ _ _ _| _ ._ _ ._ _| _ ._ _ o _ _
|
||||||
# | | (/_ (/_ (_| (/_ |_) (/_ | | (_| (/_ | | (_ | (/_ _>
|
# | | (/_ (/_ (_| (/_ |_) (/_ | | (_| (/_ | | (_ | (/_ _>
|
||||||
@ -761,7 +754,7 @@ def create_build_ninja_module(path_module):
|
|||||||
f.write("\n".join(l_string))
|
f.write("\n".join(l_string))
|
||||||
|
|
||||||
|
|
||||||
def create_build_ninja_global(l_module):
|
def create_build_ninja_global():
|
||||||
|
|
||||||
l_string = ["rule update_build_ninja_root",
|
l_string = ["rule update_build_ninja_root",
|
||||||
" command = {0} update".format(__file__),
|
" command = {0} update".format(__file__),
|
||||||
@ -773,7 +766,7 @@ def create_build_ninja_global(l_module):
|
|||||||
""]
|
""]
|
||||||
|
|
||||||
l_string += ["rule make_clean",
|
l_string += ["rule make_clean",
|
||||||
" command = module_handler.py clean {0}".format(" ".join([m.rel for m in l_module])),
|
" command = module_handler.py clean --all",
|
||||||
" description = Cleaning all modules", ""]
|
" description = Cleaning all modules", ""]
|
||||||
|
|
||||||
l_string += ["build dummy_target: update_build_ninja_root",
|
l_string += ["build dummy_target: update_build_ninja_root",
|
||||||
@ -870,14 +863,7 @@ if __name__ == "__main__":
|
|||||||
dict_root = module_instance.dict_root
|
dict_root = module_instance.dict_root
|
||||||
dict_root_path = dict_module_genelogy_path(dict_root)
|
dict_root_path = dict_module_genelogy_path(dict_root)
|
||||||
|
|
||||||
l_module = d_genealogy_path.keys()
|
l_all_module = d_genealogy_path.keys()
|
||||||
|
|
||||||
for module in l_module:
|
|
||||||
# ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~ #
|
|
||||||
# d o t _ t r e e & r e a d m e #
|
|
||||||
# ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~ #
|
|
||||||
l_string += ninja_dot_tree_build(module, l_module)
|
|
||||||
l_string += ninja_readme_build(module, d_irp, dict_root_path)
|
|
||||||
|
|
||||||
# ~#~#~#~#~#~#~#~#~#~#~#~#~ #
|
# ~#~#~#~#~#~#~#~#~#~#~#~#~ #
|
||||||
# M o d u l e _ t o _ i r p #
|
# M o d u l e _ t o _ i r p #
|
||||||
@ -885,15 +871,47 @@ if __name__ == "__main__":
|
|||||||
|
|
||||||
if arguments["--production"]:
|
if arguments["--production"]:
|
||||||
|
|
||||||
d_binaries = get_dict_binaries(l_module, mode="production")
|
d_binaries = get_dict_binaries(l_all_module, mode="production")
|
||||||
l_module = d_binaries.keys()
|
l_module = d_binaries.keys()
|
||||||
|
|
||||||
elif arguments["--development"]:
|
elif arguments["--development"]:
|
||||||
|
|
||||||
d_binaries = get_dict_binaries(l_module, mode="development")
|
d_binaries = get_dict_binaries(l_all_module, mode="development")
|
||||||
l_module = d_binaries.keys()
|
l_module = d_binaries.keys()
|
||||||
|
|
||||||
create_build_ninja_global(l_module)
|
for module in l_all_module:
|
||||||
|
# ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~ #
|
||||||
|
# d o t _ t r e e & r e a d m e #
|
||||||
|
# ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~ #
|
||||||
|
l_string += ninja_dot_tree_build(module, l_all_module)
|
||||||
|
l_string += ninja_readme_build(module, d_irp, dict_root_path)
|
||||||
|
|
||||||
|
# ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~ #
|
||||||
|
# C h e c k _ c o h e r e n c y #
|
||||||
|
# ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~ #
|
||||||
|
|
||||||
|
for module in dict_root_path.values():
|
||||||
|
|
||||||
|
if module not in d_binaries:
|
||||||
|
l_msg = ["{0} is a root module but he do not containt a main file",
|
||||||
|
"Is intolerable !",
|
||||||
|
"You need a main file:",
|
||||||
|
"- Create it in {0}",
|
||||||
|
"- Or delete {0} `qp_install_module.py uninstall {0}`",
|
||||||
|
"- Or install a module who need {0} with a main "]
|
||||||
|
|
||||||
|
print "\n".join(l_msg).format(module.rel)
|
||||||
|
sys.exit(1)
|
||||||
|
|
||||||
|
# ~#~#~#~#~#~#~#~#~#~#~#~ #
|
||||||
|
# G l o b a l _ b u i l d #
|
||||||
|
# ~#~#~#~#~#~#~#~#~#~#~#~ #
|
||||||
|
|
||||||
|
create_build_ninja_global()
|
||||||
|
|
||||||
|
# ~#~#~#~#~#~#~#~#~#~#~#~ #
|
||||||
|
# C r e a t e _ r u l e s #
|
||||||
|
# ~#~#~#~#~#~#~#~#~#~#~#~ #
|
||||||
|
|
||||||
for module_to_compile in l_module:
|
for module_to_compile in l_module:
|
||||||
|
|
||||||
@ -920,6 +938,10 @@ if __name__ == "__main__":
|
|||||||
l_string += ninja_gitignore_build(module_to_compile, d_binaries,
|
l_string += ninja_gitignore_build(module_to_compile, d_binaries,
|
||||||
l_symlink)
|
l_symlink)
|
||||||
|
|
||||||
|
# ~#~#~#~#~ #
|
||||||
|
# S a v e s #
|
||||||
|
# ~#~#~#~#~ #
|
||||||
|
|
||||||
with open(join(QP_ROOT, "config", "build.ninja"), "w+") as f:
|
with open(join(QP_ROOT, "config", "build.ninja"), "w+") as f:
|
||||||
f.write(header)
|
f.write(header)
|
||||||
f.write("\n".join(l_string))
|
f.write("\n".join(l_string))
|
||||||
|
@ -6,7 +6,7 @@ Module utilitary
|
|||||||
Usage:
|
Usage:
|
||||||
module_handler.py print_descendant [<module_name>...]
|
module_handler.py print_descendant [<module_name>...]
|
||||||
module_handler.py create_png [<module_name>...]
|
module_handler.py create_png [<module_name>...]
|
||||||
module_handler.py clean [<module_name>...]
|
module_handler.py clean [ --all | <module_name>...]
|
||||||
module_handler.py create_git_ignore [<module_name>...]
|
module_handler.py create_git_ignore [<module_name>...]
|
||||||
|
|
||||||
Options:
|
Options:
|
||||||
@ -32,8 +32,7 @@ except ImportError:
|
|||||||
|
|
||||||
# Canot cache for namedtuple are not hashable
|
# Canot cache for namedtuple are not hashable
|
||||||
def is_module(path_module):
|
def is_module(path_module):
|
||||||
return os.path.isfile(os.path.join(QP_SRC,
|
return os.path.isfile(os.path.join(QP_SRC, path_module,
|
||||||
path_module,
|
|
||||||
"NEEDED_CHILDREN_MODULES"))
|
"NEEDED_CHILDREN_MODULES"))
|
||||||
|
|
||||||
|
|
||||||
@ -84,15 +83,15 @@ def get_l_module_descendant(d_child, l_module):
|
|||||||
try:
|
try:
|
||||||
l.extend(get_l_module_descendant(d_child, d_child[module]))
|
l.extend(get_l_module_descendant(d_child, d_child[module]))
|
||||||
except KeyError:
|
except KeyError:
|
||||||
print >> sys.stderr, "`{0}` not submodule".format(module)
|
print >> sys.stderr, "Error: "
|
||||||
print >> sys.stderr, "Check the corresponding NEEDED_CHILDREN_MODULES"
|
print >> sys.stderr, "`{0}` is not a submodule".format(module)
|
||||||
raise
|
print >> sys.stderr, "Check the typo (orthograph, case, '/', etc.) "
|
||||||
|
sys.exit(1)
|
||||||
|
|
||||||
return list(set(l))
|
return list(set(l))
|
||||||
|
|
||||||
|
|
||||||
class ModuleHandler():
|
class ModuleHandler():
|
||||||
|
|
||||||
def __init__(self, l_root_abs=None):
|
def __init__(self, l_root_abs=None):
|
||||||
self.dict_child = get_dict_child(l_root_abs)
|
self.dict_child = get_dict_child(l_root_abs)
|
||||||
|
|
||||||
@ -110,7 +109,8 @@ class ModuleHandler():
|
|||||||
d = {}
|
d = {}
|
||||||
|
|
||||||
for module_name in d_child:
|
for module_name in d_child:
|
||||||
d[module_name] = [i for i in d_child.keys() if module_name in d_child[i]]
|
d[module_name] = [i for i in d_child.keys()
|
||||||
|
if module_name in d_child[i]]
|
||||||
|
|
||||||
return d
|
return d
|
||||||
|
|
||||||
@ -124,11 +124,12 @@ class ModuleHandler():
|
|||||||
d_child = self.dict_child
|
d_child = self.dict_child
|
||||||
|
|
||||||
for module_name in d_child:
|
for module_name in d_child:
|
||||||
try :
|
try:
|
||||||
d[module_name] = get_l_module_descendant(d_child,
|
d[module_name] = get_l_module_descendant(d_child,
|
||||||
d_child[module_name])
|
d_child[module_name])
|
||||||
except KeyError:
|
except KeyError:
|
||||||
print "Check NEEDED_CHILDREN_MODULES for {0}".format(module_name)
|
print "Check NEEDED_CHILDREN_MODULES for {0}".format(
|
||||||
|
module_name)
|
||||||
sys.exit(1)
|
sys.exit(1)
|
||||||
|
|
||||||
return d
|
return d
|
||||||
@ -147,7 +148,9 @@ class ModuleHandler():
|
|||||||
dict_root = {}
|
dict_root = {}
|
||||||
|
|
||||||
for module in l_all_module:
|
for module in l_all_module:
|
||||||
dict_root[module] = [ p for p in l_all_module if module in [p] + d_desc[p] and not d_asc[p]][0]
|
dict_root[module] = [p for p in l_all_module
|
||||||
|
if module in [p] + d_desc[p] and not d_asc[p]
|
||||||
|
][0]
|
||||||
|
|
||||||
return dict_root
|
return dict_root
|
||||||
|
|
||||||
@ -174,11 +177,12 @@ class ModuleHandler():
|
|||||||
def create_png(self, l_module):
|
def create_png(self, l_module):
|
||||||
"""Create the png of the dependency tree for a l_module"""
|
"""Create the png of the dependency tree for a l_module"""
|
||||||
|
|
||||||
path = '{0}.png'.format("tree_dependency")
|
basename = "tree_dependency"
|
||||||
|
path = '{0}.png'.format(basename)
|
||||||
|
|
||||||
# Init
|
# Init
|
||||||
try:
|
try:
|
||||||
import pydot
|
from graphviz import Digraph
|
||||||
except:
|
except:
|
||||||
with open(path, 'a'):
|
with open(path, 'a'):
|
||||||
os.utime(path, None)
|
os.utime(path, None)
|
||||||
@ -192,30 +196,31 @@ class ModuleHandler():
|
|||||||
if module not in all_ready_done:
|
if module not in all_ready_done:
|
||||||
for children in l_children:
|
for children in l_children:
|
||||||
# Add Edge
|
# Add Edge
|
||||||
edge = pydot.Edge(module, children)
|
graph.edge(module, children)
|
||||||
graph.add_edge(edge)
|
|
||||||
# Recurs
|
# Recurs
|
||||||
draw_module_edge(children, d_ref[children])
|
draw_module_edge(children, d_ref[children])
|
||||||
all_ready_done.append(module)
|
all_ready_done.append(module)
|
||||||
|
|
||||||
graph = pydot.Dot(graph_type='digraph')
|
graph = Digraph(comment=l_module, format="png", filename=basename)
|
||||||
d_ref = self.dict_child
|
d_ref = self.dict_child
|
||||||
|
|
||||||
# Create all the edge
|
# Create all the edge
|
||||||
for module in l_module:
|
for module in l_module:
|
||||||
node_a = pydot.Node(module, fontcolor="red")
|
graph.node(module, fontcolor="red")
|
||||||
graph.add_node(node_a)
|
|
||||||
draw_module_edge(module, d_ref[module])
|
draw_module_edge(module, d_ref[module])
|
||||||
|
|
||||||
# Save
|
graph.render(cleanup=True)
|
||||||
graph.write_png(path)
|
|
||||||
|
|
||||||
|
|
||||||
if __name__ == '__main__':
|
if __name__ == '__main__':
|
||||||
|
|
||||||
arguments = docopt(__doc__)
|
arguments = docopt(__doc__)
|
||||||
|
|
||||||
if not arguments['<module_name>']:
|
if arguments['--all']:
|
||||||
|
l_module = [f for f in os.listdir(QP_SRC)
|
||||||
|
if os.path.isdir(os.path.join(QP_SRC, f))]
|
||||||
|
|
||||||
|
elif not arguments['<module_name>']:
|
||||||
dir_ = os.getcwd()
|
dir_ = os.getcwd()
|
||||||
l_module = [os.path.basename(dir_)]
|
l_module = [os.path.basename(dir_)]
|
||||||
else:
|
else:
|
||||||
@ -240,14 +245,15 @@ if __name__ == '__main__':
|
|||||||
if arguments["clean"] or arguments["create_git_ignore"]:
|
if arguments["clean"] or arguments["create_git_ignore"]:
|
||||||
|
|
||||||
l_dir = ['IRPF90_temp', 'IRPF90_man']
|
l_dir = ['IRPF90_temp', 'IRPF90_man']
|
||||||
l_file = ["irpf90_entities", "tags", "irpf90.make",
|
l_file = ["irpf90_entities", "tags", "irpf90.make", "Makefile",
|
||||||
"Makefile", "Makefile.depend", ".ninja_log", ".ninja_deps",
|
"Makefile.depend", ".ninja_log", ".ninja_deps",
|
||||||
"ezfio_interface.irp.f"]
|
"ezfio_interface.irp.f"]
|
||||||
|
|
||||||
for module in l_module:
|
for module in l_module:
|
||||||
module_abs = os.path.realpath(os.path.join(QP_SRC, module))
|
module_abs = os.path.realpath(os.path.join(QP_SRC, module))
|
||||||
l_symlink = m.l_descendant_unique([module])
|
l_symlink = m.l_descendant_unique([module])
|
||||||
l_exe = [f for f in os.listdir(module_abs) if is_exe(os.path.join(module_abs,f))]
|
l_exe = [f for f in os.listdir(module_abs)
|
||||||
|
if is_exe(os.path.join(module_abs, f))]
|
||||||
|
|
||||||
if arguments["clean"]:
|
if arguments["clean"]:
|
||||||
for f in l_dir:
|
for f in l_dir:
|
||||||
|
@ -1,12 +1,12 @@
|
|||||||
#!/usr/bin/env python
|
#!/usr/bin/env python
|
||||||
# -*- coding: utf-8 -*-
|
# -*- coding: utf-8 -*-
|
||||||
"""
|
"""
|
||||||
Usage:
|
Usage:
|
||||||
qp_install_module.py create -n <name> [<children_module>...]
|
qp_install_module.py create -n <name> [<children_module>...]
|
||||||
qp_install_module.py download -n <name> [<path_folder>...]
|
qp_install_module.py download -n <name> [<path_folder>...]
|
||||||
qp_install_module.py install <name>...
|
qp_install_module.py install <name>...
|
||||||
qp_install_module.py list (--installed | --available-local)
|
qp_install_module.py list (--installed | --available-local)
|
||||||
qp_install_module.py uninstall <name>... [--and_ancestor]
|
qp_install_module.py uninstall <name>...
|
||||||
|
|
||||||
|
|
||||||
Options:
|
Options:
|
||||||
@ -25,7 +25,7 @@ try:
|
|||||||
from update_README import Doc_key, Needed_key
|
from update_README import Doc_key, Needed_key
|
||||||
from qp_path import QP_SRC, QP_PLUGINS
|
from qp_path import QP_SRC, QP_PLUGINS
|
||||||
except ImportError:
|
except ImportError:
|
||||||
print "Please check if you have source the .quantum_package.rc"
|
print "Please check if you have sourced the .quantum_package.rc"
|
||||||
print "(`source .quantum_package.rc`)"
|
print "(`source .quantum_package.rc`)"
|
||||||
print sys.exit(1)
|
print sys.exit(1)
|
||||||
|
|
||||||
@ -80,7 +80,9 @@ if __name__ == '__main__':
|
|||||||
|
|
||||||
l_children = arguments["<children_module>"]
|
l_children = arguments["<children_module>"]
|
||||||
|
|
||||||
path = os.path.join(QP_PLUGINS, arguments["<name>"][0])
|
name = arguments["<name>"][0]
|
||||||
|
|
||||||
|
path = os.path.join(QP_PLUGINS, name)
|
||||||
|
|
||||||
print "You will create the module:"
|
print "You will create the module:"
|
||||||
print path
|
print path
|
||||||
@ -102,9 +104,13 @@ if __name__ == '__main__':
|
|||||||
print "This can be reduce to:"
|
print "This can be reduce 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
|
||||||
|
print "Installation",
|
||||||
save_new_module(path, l_child_reduce)
|
save_new_module(path, l_child_reduce)
|
||||||
|
|
||||||
print "This was a plugin, you can install it now"
|
print " [ OK ]"
|
||||||
|
print "If this was a plugins, you can install it normaly. Type:"
|
||||||
|
print "` {0} install {1} `".format(os.path.basename(__file__), name)
|
||||||
|
|
||||||
elif arguments["download"]:
|
elif arguments["download"]:
|
||||||
pass
|
pass
|
||||||
# d_local = get_dict_child([QP_SRC])
|
# d_local = get_dict_child([QP_SRC])
|
||||||
@ -154,10 +160,10 @@ if __name__ == '__main__':
|
|||||||
print "Your src directory is broken. Please remove %s" % des
|
print "Your src directory is broken. Please remove %s" % des
|
||||||
raise
|
raise
|
||||||
try:
|
try:
|
||||||
import subprocess
|
|
||||||
subprocess.check_call(["qp_create_ninja.py", "update"])
|
subprocess.check_call(["qp_create_ninja.py", "update"])
|
||||||
except:
|
except:
|
||||||
raise
|
raise
|
||||||
|
|
||||||
print "Done"
|
print "Done"
|
||||||
print "You can now compile as usual"
|
print "You can now compile as usual"
|
||||||
|
|
||||||
@ -177,22 +183,21 @@ if __name__ == '__main__':
|
|||||||
print "* %s" % name
|
print "* %s" % name
|
||||||
sys.exit(1)
|
sys.exit(1)
|
||||||
|
|
||||||
if arguments["--and_ancestor"]:
|
l_name_to_remove = l_name + [module for module in m_instance.l_module for name in l_name if name in d_descendant[module]]
|
||||||
|
|
||||||
l_name_to_remove = l_name + [module for module in m_instance.l_module for name in l_name if name in d_descendant[module]]
|
print "You will remove all of:"
|
||||||
print "You will remove all of:"
|
print l_name_to_remove
|
||||||
print l_name_to_remove
|
|
||||||
else:
|
|
||||||
l_name_to_remove = l_name
|
|
||||||
|
|
||||||
for module in l_name_to_remove:
|
for module in set(l_name_to_remove):
|
||||||
|
|
||||||
try:
|
try:
|
||||||
subprocess.check_call(["module_handler.py", "clean", module])
|
subprocess.check_call(["module_handler.py", "clean", module])
|
||||||
except:
|
except:
|
||||||
raise
|
raise
|
||||||
|
|
||||||
|
for module in set(l_name_to_remove):
|
||||||
|
|
||||||
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" % x
|
print "%s is a core module which can not be renmoved" % module
|
||||||
|
File diff suppressed because it is too large
Load Diff
4
src/.gitignore
vendored
4
src/.gitignore
vendored
@ -23,4 +23,6 @@ QmcChem
|
|||||||
Selectors_full
|
Selectors_full
|
||||||
Selectors_no_sorted
|
Selectors_no_sorted
|
||||||
SingleRefMethod
|
SingleRefMethod
|
||||||
Casino
|
Casino
|
||||||
|
loc_cele
|
||||||
|
Alavi
|
@ -1,144 +0,0 @@
|
|||||||
==================
|
|
||||||
Ezfio_files Module
|
|
||||||
==================
|
|
||||||
|
|
||||||
This modules essentially contains the name of the EZFIO directory in the
|
|
||||||
``ezfio_filename`` variable. This is read as the first argument of the
|
|
||||||
command-line, or as the ``QP_INPUT`` environment variable.
|
|
||||||
Documentation
|
|
||||||
=============
|
|
||||||
|
|
||||||
.. Do not edit this section. It was auto-generated from the
|
|
||||||
.. 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_cas_sd <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L41>`_
|
|
||||||
Output file for CAS_SD
|
|
||||||
|
|
||||||
|
|
||||||
`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_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L141>`_
|
|
||||||
Output file for Generators_CAS
|
|
||||||
|
|
||||||
|
|
||||||
`output_generators_full <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L161>`_
|
|
||||||
Output file for Generators_full
|
|
||||||
|
|
||||||
|
|
||||||
`output_hartree_fock <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L181>`_
|
|
||||||
Output file for Hartree_Fock
|
|
||||||
|
|
||||||
|
|
||||||
`output_integrals_bielec <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L201>`_
|
|
||||||
Output file for Integrals_Bielec
|
|
||||||
|
|
||||||
|
|
||||||
`output_integrals_monoelec <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L221>`_
|
|
||||||
Output file for Integrals_Monoelec
|
|
||||||
|
|
||||||
|
|
||||||
`output_mo_basis <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L241>`_
|
|
||||||
Output file for MO_Basis
|
|
||||||
|
|
||||||
|
|
||||||
`output_moguess <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L261>`_
|
|
||||||
Output file for MOGuess
|
|
||||||
|
|
||||||
|
|
||||||
`output_mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L281>`_
|
|
||||||
Output file for MRCC
|
|
||||||
|
|
||||||
|
|
||||||
`output_nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L301>`_
|
|
||||||
Output file for Nuclei
|
|
||||||
|
|
||||||
|
|
||||||
`output_perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L321>`_
|
|
||||||
Output file for Perturbation
|
|
||||||
|
|
||||||
|
|
||||||
`output_properties <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L341>`_
|
|
||||||
Output file for Properties
|
|
||||||
|
|
||||||
|
|
||||||
`output_pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L361>`_
|
|
||||||
Output file for Pseudo
|
|
||||||
|
|
||||||
|
|
||||||
`output_qmcchem <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L381>`_
|
|
||||||
Output file for QmcChem
|
|
||||||
|
|
||||||
|
|
||||||
`output_selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L401>`_
|
|
||||||
Output file for Selectors_full
|
|
||||||
|
|
||||||
|
|
||||||
`output_utils <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L421>`_
|
|
||||||
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
|
|
||||||
|
|
||||||
|
|
16
src/MOGuess/h_core_guess_routine.irp.f
Normal file
16
src/MOGuess/h_core_guess_routine.irp.f
Normal file
@ -0,0 +1,16 @@
|
|||||||
|
subroutine hcore_guess
|
||||||
|
BEGIN_DOC
|
||||||
|
! Produce `H_core` MO orbital
|
||||||
|
END_DOC
|
||||||
|
implicit none
|
||||||
|
character*(64) :: label
|
||||||
|
mo_coef = ao_ortho_lowdin_coef
|
||||||
|
TOUCH mo_coef
|
||||||
|
label = "Guess"
|
||||||
|
call mo_as_eigvectors_of_mo_matrix(mo_mono_elec_integral, &
|
||||||
|
size(mo_mono_elec_integral,1), &
|
||||||
|
size(mo_mono_elec_integral,2),label)
|
||||||
|
print *, 'save mos'
|
||||||
|
call save_mos
|
||||||
|
SOFT_TOUCH mo_coef mo_label
|
||||||
|
end
|
Loading…
Reference in New Issue
Block a user