mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-23 04:43:50 +01:00
Merge OK
This commit is contained in:
commit
c6e67d0df7
29
.travis.yml
29
.travis.yml
@ -1,17 +1,28 @@
|
||||
sudo: true
|
||||
#
|
||||
#cache:
|
||||
# directories:
|
||||
# - $HOME/.opam/
|
||||
#sudo: true
|
||||
#before_script:
|
||||
# - sudo apt-get update -q
|
||||
# - sudo apt-get install gfortran liblapack-dev gcc
|
||||
# - sudo apt-get install graphviz
|
||||
|
||||
sudo: false
|
||||
|
||||
addons:
|
||||
apt:
|
||||
packages:
|
||||
- gfortran
|
||||
- gcc
|
||||
- liblapack-dev
|
||||
- graphviz
|
||||
|
||||
cache:
|
||||
directories:
|
||||
- $HOME/.opam/
|
||||
|
||||
language: python
|
||||
python:
|
||||
- "2.6"
|
||||
|
||||
before_script:
|
||||
- sudo apt-get update -q
|
||||
- sudo apt-get install gfortran liblapack-dev gcc
|
||||
- sudo apt-get install graphviz
|
||||
|
||||
|
||||
script:
|
||||
- ./configure --production ./config/gfortran.cfg
|
||||
|
13
README.md
13
README.md
@ -161,3 +161,16 @@ type: Strictly_negative_float
|
||||
doc: Calculated HF energy
|
||||
interface: ezfio
|
||||
```
|
||||
|
||||
#FAQ
|
||||
|
||||
### Error: ezfio_* is already defined.
|
||||
|
||||
#### Why ?
|
||||
|
||||
You have two or more ezfio configuration file for the same variable. Check in `$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": [],
|
||||
"python": [],
|
||||
"ninja": ["gcc", "python"],
|
||||
"make": []
|
||||
"make": [],
|
||||
"p_graphviz": ["python"]
|
||||
}
|
||||
|
||||
from collections import namedtuple
|
||||
@ -128,10 +129,15 @@ ezfio = Info(
|
||||
description=' EZFIO',
|
||||
default_path=join(QP_ROOT_INSTALL, "EZFIO"))
|
||||
|
||||
p_graphviz = Info(
|
||||
url='https://github.com/xflr6/graphviz/archive/master.tar.gz',
|
||||
description=' Python library for graphviz',
|
||||
default_path=join(QP_ROOT_INSTALL, "p_graphviz"))
|
||||
|
||||
d_info = dict()
|
||||
|
||||
for m in ["ocaml", "m4", "curl", "zlib", "path", "irpf90", "docopt",
|
||||
"resultsFile", "ninja", "emsl", "ezfio"]:
|
||||
"resultsFile", "ninja", "emsl", "ezfio", "p_graphviz"]:
|
||||
exec ("d_info['{0}']={0}".format(m))
|
||||
|
||||
|
||||
|
1
install/.gitignore
vendored
1
install/.gitignore
vendored
@ -8,3 +8,4 @@ irpf90
|
||||
resultsFile
|
||||
zlib
|
||||
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
|
||||
|
||||
TARGET=p_graphviz
|
||||
|
||||
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
|
||||
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
|
||||
==================
|
||||
|
41
plugins/CID/.gitignore
vendored
41
plugins/CID/.gitignore
vendored
@ -1,29 +1,28 @@
|
||||
# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py
|
||||
IRPF90_temp
|
||||
IRPF90_man
|
||||
irpf90_entities
|
||||
tags
|
||||
irpf90.make
|
||||
Makefile
|
||||
Makefile.depend
|
||||
build.ninja
|
||||
.ninja_log
|
||||
# Automatically created by $QP_ROOT/scripts/module/module_handler.py
|
||||
.ninja_deps
|
||||
ezfio_interface.irp.f
|
||||
Ezfio_files
|
||||
Determinants
|
||||
Integrals_Monoelec
|
||||
MO_Basis
|
||||
Selectors_full
|
||||
Utils
|
||||
Pseudo
|
||||
.ninja_log
|
||||
AO_Basis
|
||||
Bitmask
|
||||
SingleRefMethod
|
||||
Determinants
|
||||
Electrons
|
||||
MOGuess
|
||||
Nuclei
|
||||
Ezfio_files
|
||||
Hartree_Fock
|
||||
IRPF90_man
|
||||
IRPF90_temp
|
||||
Integrals_Bielec
|
||||
Integrals_Monoelec
|
||||
MOGuess
|
||||
MO_Basis
|
||||
Makefile
|
||||
Makefile.depend
|
||||
Nuclei
|
||||
Pseudo
|
||||
Selectors_full
|
||||
SingleRefMethod
|
||||
Utils
|
||||
cid
|
||||
cid_lapack
|
||||
ezfio_interface.irp.f
|
||||
irpf90.make
|
||||
irpf90_entities
|
||||
tags
|
@ -30,7 +30,7 @@ Documentation
|
||||
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
|
||||
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||
|
||||
@ -41,7 +41,7 @@ Documentation
|
||||
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
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
@ -51,143 +51,143 @@ Documentation
|
||||
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
|
||||
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
|
||||
particles.
|
||||
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
|
||||
particles.
|
||||
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
|
||||
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
|
||||
particles.
|
||||
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
|
||||
particles.
|
||||
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
|
||||
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
|
||||
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
|
||||
particles.
|
||||
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
|
||||
particles.
|
||||
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
|
||||
particles.
|
||||
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
|
||||
particles.
|
||||
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
|
||||
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
|
||||
particles.
|
||||
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
|
||||
particles.
|
||||
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
|
||||
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
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/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
|
||||
particles.
|
||||
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
|
||||
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
|
||||
particles.
|
||||
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
|
||||
particles.
|
||||
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
|
||||
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
|
||||
particles.
|
||||
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
|
||||
particles.
|
||||
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
|
||||
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||
|
||||
@ -198,7 +198,7 @@ Documentation
|
||||
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
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
47
plugins/CID_SC2_selected/.gitignore
vendored
47
plugins/CID_SC2_selected/.gitignore
vendored
@ -1,32 +1,31 @@
|
||||
# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py
|
||||
IRPF90_temp
|
||||
# Automatically created by $QP_ROOT/scripts/module/module_handler.py
|
||||
.ninja_deps
|
||||
.ninja_log
|
||||
AO_Basis
|
||||
Bitmask
|
||||
CID
|
||||
CID_selected
|
||||
Determinants
|
||||
Electrons
|
||||
Ezfio_files
|
||||
Hartree_Fock
|
||||
IRPF90_man
|
||||
irpf90_entities
|
||||
tags
|
||||
irpf90.make
|
||||
IRPF90_temp
|
||||
Integrals_Bielec
|
||||
Integrals_Monoelec
|
||||
MOGuess
|
||||
MO_Basis
|
||||
Makefile
|
||||
Makefile.depend
|
||||
build.ninja
|
||||
.ninja_log
|
||||
.ninja_deps
|
||||
ezfio_interface.irp.f
|
||||
Ezfio_files
|
||||
Nuclei
|
||||
Perturbation
|
||||
Determinants
|
||||
Integrals_Monoelec
|
||||
MO_Basis
|
||||
Properties
|
||||
Pseudo
|
||||
Selectors_full
|
||||
SingleRefMethod
|
||||
Utils
|
||||
CID
|
||||
Pseudo
|
||||
Properties
|
||||
Bitmask
|
||||
AO_Basis
|
||||
Electrons
|
||||
MOGuess
|
||||
CID_selected
|
||||
Nuclei
|
||||
Hartree_Fock
|
||||
Integrals_Bielec
|
||||
cid_sc2_selection
|
||||
ezfio_interface.irp.f
|
||||
irpf90.make
|
||||
irpf90_entities
|
||||
tags
|
@ -12,7 +12,7 @@ Documentation
|
||||
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
|
||||
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||
|
||||
@ -23,7 +23,7 @@ Documentation
|
||||
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
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
47
plugins/CID_selected/.gitignore
vendored
47
plugins/CID_selected/.gitignore
vendored
@ -1,31 +1,30 @@
|
||||
# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py
|
||||
IRPF90_temp
|
||||
IRPF90_man
|
||||
irpf90_entities
|
||||
tags
|
||||
irpf90.make
|
||||
Makefile
|
||||
Makefile.depend
|
||||
build.ninja
|
||||
.ninja_log
|
||||
# Automatically created by $QP_ROOT/scripts/module/module_handler.py
|
||||
.ninja_deps
|
||||
ezfio_interface.irp.f
|
||||
Ezfio_files
|
||||
Perturbation
|
||||
Determinants
|
||||
Utils
|
||||
Integrals_Monoelec
|
||||
MO_Basis
|
||||
Selectors_full
|
||||
Integrals_Bielec
|
||||
CID
|
||||
Pseudo
|
||||
.ninja_log
|
||||
AO_Basis
|
||||
Bitmask
|
||||
SingleRefMethod
|
||||
CID
|
||||
Determinants
|
||||
Electrons
|
||||
MOGuess
|
||||
Nuclei
|
||||
Ezfio_files
|
||||
Hartree_Fock
|
||||
IRPF90_man
|
||||
IRPF90_temp
|
||||
Integrals_Bielec
|
||||
Integrals_Monoelec
|
||||
MOGuess
|
||||
MO_Basis
|
||||
Makefile
|
||||
Makefile.depend
|
||||
Nuclei
|
||||
Perturbation
|
||||
Properties
|
||||
Pseudo
|
||||
Selectors_full
|
||||
SingleRefMethod
|
||||
Utils
|
||||
cid_selection
|
||||
ezfio_interface.irp.f
|
||||
irpf90.make
|
||||
irpf90_entities
|
||||
tags
|
@ -12,143 +12,143 @@ Documentation
|
||||
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
|
||||
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
|
||||
particles.
|
||||
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
|
||||
particles.
|
||||
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
|
||||
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
|
||||
particles.
|
||||
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
|
||||
particles.
|
||||
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
|
||||
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
|
||||
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
|
||||
particles.
|
||||
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
|
||||
particles.
|
||||
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
|
||||
particles.
|
||||
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
|
||||
particles.
|
||||
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
|
||||
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
|
||||
particles.
|
||||
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
|
||||
particles.
|
||||
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
|
||||
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
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/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
|
||||
particles.
|
||||
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
|
||||
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
|
||||
particles.
|
||||
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
|
||||
particles.
|
||||
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
|
||||
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
|
||||
particles.
|
||||
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
|
||||
particles.
|
||||
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
|
||||
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||
|
||||
@ -159,7 +159,7 @@ Documentation
|
||||
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
|
||||
particles.
|
||||
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
|
||||
IRPF90_temp
|
||||
IRPF90_man
|
||||
irpf90_entities
|
||||
tags
|
||||
irpf90.make
|
||||
Makefile
|
||||
Makefile.depend
|
||||
build.ninja
|
||||
.ninja_log
|
||||
# Automatically created by $QP_ROOT/scripts/module/module_handler.py
|
||||
.ninja_deps
|
||||
ezfio_interface.irp.f
|
||||
Ezfio_files
|
||||
Determinants
|
||||
Integrals_Monoelec
|
||||
MO_Basis
|
||||
Selectors_full
|
||||
Utils
|
||||
Pseudo
|
||||
.ninja_log
|
||||
AO_Basis
|
||||
Bitmask
|
||||
SingleRefMethod
|
||||
Determinants
|
||||
Electrons
|
||||
MOGuess
|
||||
Nuclei
|
||||
Ezfio_files
|
||||
Hartree_Fock
|
||||
IRPF90_man
|
||||
IRPF90_temp
|
||||
Integrals_Bielec
|
||||
super_ci
|
||||
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
|
||||
tags
|
@ -17,7 +17,7 @@ Documentation
|
||||
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
|
||||
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||
|
||||
@ -28,7 +28,7 @@ Documentation
|
||||
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
|
||||
particles.
|
||||
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
|
||||
IRPF90_temp
|
||||
IRPF90_man
|
||||
irpf90_entities
|
||||
tags
|
||||
irpf90.make
|
||||
Makefile
|
||||
Makefile.depend
|
||||
build.ninja
|
||||
.ninja_log
|
||||
# Automatically created by $QP_ROOT/scripts/module/module_handler.py
|
||||
.ninja_deps
|
||||
ezfio_interface.irp.f
|
||||
Ezfio_files
|
||||
Determinants
|
||||
Integrals_Monoelec
|
||||
MO_Basis
|
||||
Selectors_full
|
||||
Utils
|
||||
Pseudo
|
||||
.ninja_log
|
||||
AO_Basis
|
||||
Bitmask
|
||||
SingleRefMethod
|
||||
Determinants
|
||||
Electrons
|
||||
MOGuess
|
||||
Nuclei
|
||||
Ezfio_files
|
||||
Hartree_Fock
|
||||
IRPF90_man
|
||||
IRPF90_temp
|
||||
Integrals_Bielec
|
||||
cisd_lapack
|
||||
Integrals_Monoelec
|
||||
MOGuess
|
||||
MO_Basis
|
||||
Makefile
|
||||
Makefile.depend
|
||||
Nuclei
|
||||
Pseudo
|
||||
Selectors_full
|
||||
SingleRefMethod
|
||||
Utils
|
||||
cisd
|
||||
cisd_lapack
|
||||
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
|
||||
.. 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
|
||||
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||
|
||||
@ -37,7 +37,7 @@ Documentation
|
||||
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
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
@ -47,154 +47,154 @@ Documentation
|
||||
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
|
||||
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
|
||||
particles.
|
||||
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
|
||||
particles.
|
||||
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
|
||||
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
|
||||
particles.
|
||||
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
|
||||
particles.
|
||||
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
|
||||
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
|
||||
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
|
||||
particles.
|
||||
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
|
||||
particles.
|
||||
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
|
||||
particles.
|
||||
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
|
||||
particles.
|
||||
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
|
||||
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
|
||||
particles.
|
||||
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
|
||||
particles.
|
||||
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
|
||||
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
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/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
|
||||
particles.
|
||||
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
|
||||
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
|
||||
particles.
|
||||
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
|
||||
particles.
|
||||
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
|
||||
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
|
||||
particles.
|
||||
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
|
||||
particles.
|
||||
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
|
||||
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
|
||||
particles.
|
||||
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
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
47
plugins/CISD_SC2_selected/.gitignore
vendored
47
plugins/CISD_SC2_selected/.gitignore
vendored
@ -1,32 +1,31 @@
|
||||
# Automatically created by /home/giner/quantum_package/scripts/module/module_handler.py
|
||||
IRPF90_temp
|
||||
# Automatically created by $QP_ROOT/scripts/module/module_handler.py
|
||||
.ninja_deps
|
||||
.ninja_log
|
||||
AO_Basis
|
||||
Bitmask
|
||||
CISD
|
||||
CISD_selected
|
||||
Determinants
|
||||
Electrons
|
||||
Ezfio_files
|
||||
Hartree_Fock
|
||||
IRPF90_man
|
||||
irpf90_entities
|
||||
tags
|
||||
irpf90.make
|
||||
IRPF90_temp
|
||||
Integrals_Bielec
|
||||
Integrals_Monoelec
|
||||
MOGuess
|
||||
MO_Basis
|
||||
Makefile
|
||||
Makefile.depend
|
||||
build.ninja
|
||||
.ninja_log
|
||||
.ninja_deps
|
||||
ezfio_interface.irp.f
|
||||
Ezfio_files
|
||||
Nuclei
|
||||
Perturbation
|
||||
Determinants
|
||||
Integrals_Monoelec
|
||||
MO_Basis
|
||||
Properties
|
||||
Pseudo
|
||||
Selectors_full
|
||||
SingleRefMethod
|
||||
Utils
|
||||
Pseudo
|
||||
Properties
|
||||
Bitmask
|
||||
AO_Basis
|
||||
Electrons
|
||||
CISD_selected
|
||||
MOGuess
|
||||
CISD
|
||||
Nuclei
|
||||
Hartree_Fock
|
||||
Integrals_Bielec
|
||||
cisd_sc2_selection
|
||||
ezfio_interface.irp.f
|
||||
irpf90.make
|
||||
irpf90_entities
|
||||
tags
|
@ -12,41 +12,41 @@ Documentation
|
||||
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
|
||||
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
|
||||
particles.
|
||||
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
|
||||
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
|
||||
particles.
|
||||
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
|
||||
particles.
|
||||
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
|
||||
particles.
|
||||
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
|
||||
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||
|
||||
@ -57,7 +57,7 @@ Documentation
|
||||
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
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
47
plugins/CISD_selected/.gitignore
vendored
47
plugins/CISD_selected/.gitignore
vendored
@ -1,31 +1,30 @@
|
||||
# Automatically created by /home/giner/quantum_package/scripts/module/module_handler.py
|
||||
IRPF90_temp
|
||||
IRPF90_man
|
||||
irpf90_entities
|
||||
tags
|
||||
irpf90.make
|
||||
Makefile
|
||||
Makefile.depend
|
||||
build.ninja
|
||||
.ninja_log
|
||||
# Automatically created by $QP_ROOT/scripts/module/module_handler.py
|
||||
.ninja_deps
|
||||
ezfio_interface.irp.f
|
||||
Ezfio_files
|
||||
Perturbation
|
||||
Determinants
|
||||
Utils
|
||||
Integrals_Monoelec
|
||||
MO_Basis
|
||||
Selectors_full
|
||||
Integrals_Bielec
|
||||
Pseudo
|
||||
.ninja_log
|
||||
AO_Basis
|
||||
Bitmask
|
||||
SingleRefMethod
|
||||
Electrons
|
||||
MOGuess
|
||||
CISD
|
||||
Nuclei
|
||||
Determinants
|
||||
Electrons
|
||||
Ezfio_files
|
||||
Hartree_Fock
|
||||
IRPF90_man
|
||||
IRPF90_temp
|
||||
Integrals_Bielec
|
||||
Integrals_Monoelec
|
||||
MOGuess
|
||||
MO_Basis
|
||||
Makefile
|
||||
Makefile.depend
|
||||
Nuclei
|
||||
Perturbation
|
||||
Properties
|
||||
Pseudo
|
||||
Selectors_full
|
||||
SingleRefMethod
|
||||
Utils
|
||||
cisd_selection
|
||||
ezfio_interface.irp.f
|
||||
irpf90.make
|
||||
irpf90_entities
|
||||
tags
|
@ -12,154 +12,154 @@ Documentation
|
||||
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
|
||||
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
|
||||
particles.
|
||||
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
|
||||
particles.
|
||||
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
|
||||
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
|
||||
particles.
|
||||
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
|
||||
particles.
|
||||
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
|
||||
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
|
||||
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
|
||||
particles.
|
||||
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
|
||||
particles.
|
||||
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
|
||||
particles.
|
||||
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
|
||||
particles.
|
||||
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
|
||||
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
|
||||
particles.
|
||||
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
|
||||
particles.
|
||||
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
|
||||
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
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/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
|
||||
particles.
|
||||
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
|
||||
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
|
||||
particles.
|
||||
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
|
||||
particles.
|
||||
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
|
||||
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
|
||||
particles.
|
||||
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
|
||||
particles.
|
||||
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
|
||||
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
|
||||
particles.
|
||||
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
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
34
plugins/Casino/.gitignore
vendored
34
plugins/Casino/.gitignore
vendored
@ -1,23 +1,23 @@
|
||||
# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py
|
||||
IRPF90_temp
|
||||
IRPF90_man
|
||||
irpf90_entities
|
||||
tags
|
||||
irpf90.make
|
||||
Makefile
|
||||
Makefile.depend
|
||||
.ninja_log
|
||||
# Automatically created by $QP_ROOT/scripts/module/module_handler.py
|
||||
.ninja_deps
|
||||
ezfio_interface.irp.f
|
||||
Ezfio_files
|
||||
.ninja_log
|
||||
AO_Basis
|
||||
Bitmask
|
||||
Determinants
|
||||
Electrons
|
||||
Ezfio_files
|
||||
IRPF90_man
|
||||
IRPF90_temp
|
||||
Integrals_Bielec
|
||||
Integrals_Monoelec
|
||||
MO_Basis
|
||||
Utils
|
||||
Pseudo
|
||||
Bitmask
|
||||
AO_Basis
|
||||
Electrons
|
||||
Makefile
|
||||
Makefile.depend
|
||||
Nuclei
|
||||
Integrals_Bielec
|
||||
Pseudo
|
||||
Utils
|
||||
ezfio_interface.irp.f
|
||||
irpf90.make
|
||||
irpf90_entities
|
||||
save_for_casino
|
||||
tags
|
47
plugins/DDCI_selected/.gitignore
vendored
47
plugins/DDCI_selected/.gitignore
vendored
@ -1,30 +1,29 @@
|
||||
# Automatically created by /home/giner/quantum_package/scripts/module/module_handler.py
|
||||
IRPF90_temp
|
||||
# Automatically created by $QP_ROOT/scripts/module/module_handler.py
|
||||
.ninja_deps
|
||||
.ninja_log
|
||||
AO_Basis
|
||||
Bitmask
|
||||
Determinants
|
||||
Electrons
|
||||
Ezfio_files
|
||||
Generators_CAS
|
||||
Hartree_Fock
|
||||
IRPF90_man
|
||||
irpf90_entities
|
||||
tags
|
||||
irpf90.make
|
||||
IRPF90_temp
|
||||
Integrals_Bielec
|
||||
Integrals_Monoelec
|
||||
MOGuess
|
||||
MO_Basis
|
||||
Makefile
|
||||
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
|
||||
Hartree_Fock
|
||||
Perturbation
|
||||
Properties
|
||||
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
|
||||
.. 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
|
||||
|
||||
|
||||
`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
|
||||
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
|
||||
particles.
|
||||
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
|
||||
particles.
|
||||
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
|
||||
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||
|
||||
@ -40,7 +40,7 @@ Documentation
|
||||
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
|
||||
particles.
|
||||
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
|
||||
Makefile
|
||||
Makefile.depend
|
||||
build.ninja
|
||||
.ninja_log
|
||||
.ninja_deps
|
||||
ezfio_interface.irp.f
|
||||
|
1
plugins/Full_CI/.gitignore
vendored
1
plugins/Full_CI/.gitignore
vendored
@ -22,6 +22,7 @@ Properties
|
||||
Pseudo
|
||||
Selectors_full
|
||||
Utils
|
||||
exc_degree
|
||||
ezfio_interface.irp.f
|
||||
full_ci
|
||||
full_ci_no_skip
|
||||
|
Binary file not shown.
Before Width: | Height: | Size: 60 KiB |
@ -29,7 +29,7 @@ Documentation
|
||||
Alpha Fock matrix in AO basis set
|
||||
|
||||
|
||||
`create_guess <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/SCF.irp.f#L8>`_
|
||||
`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
|
||||
|
||||
|
||||
@ -139,12 +139,15 @@ Documentation
|
||||
Maximum number of SCF iterations
|
||||
|
||||
|
||||
`run <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/SCF.irp.f#L33>`_
|
||||
`run <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/SCF.irp.f#L38>`_
|
||||
Run SCF calculation
|
||||
|
||||
|
||||
`scf <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/SCF.irp.f#L2>`_
|
||||
Undocumented
|
||||
`scf <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/SCF.irp.f#L1>`_
|
||||
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
|
||||
optional: mo_basis.mo_coef
|
||||
|
||||
|
||||
`thresh_scf <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/ezfio_interface.irp.f#L46>`_
|
||||
|
@ -1,5 +1,10 @@
|
||||
|
||||
program scf
|
||||
BEGIN_DOC
|
||||
! 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
|
||||
! optional: mo_basis.mo_coef
|
||||
END_DOC
|
||||
call create_guess
|
||||
call orthonormalize_mos
|
||||
call run
|
||||
|
@ -12,13 +12,15 @@ subroutine huckel_guess
|
||||
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)
|
||||
size(mo_mono_elec_integral,1), &
|
||||
size(mo_mono_elec_integral,2),label)
|
||||
TOUCH mo_coef
|
||||
|
||||
c = 0.5d0 * 1.75d0
|
||||
|
||||
do j=1,ao_num
|
||||
do i=1,ao_num
|
||||
if (i/=j) then
|
||||
if (i.ne.j) then
|
||||
Fock_matrix_ao(i,j) = c*ao_overlap(i,j)*(ao_mono_elec_integral(i,i) + &
|
||||
ao_mono_elec_integral(j,j))
|
||||
else
|
||||
|
45
plugins/MP2/.gitignore
vendored
45
plugins/MP2/.gitignore
vendored
@ -1,30 +1,29 @@
|
||||
# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py
|
||||
IRPF90_temp
|
||||
IRPF90_man
|
||||
irpf90_entities
|
||||
tags
|
||||
irpf90.make
|
||||
Makefile
|
||||
Makefile.depend
|
||||
build.ninja
|
||||
.ninja_log
|
||||
# Automatically created by $QP_ROOT/scripts/module/module_handler.py
|
||||
.ninja_deps
|
||||
ezfio_interface.irp.f
|
||||
Ezfio_files
|
||||
Perturbation
|
||||
Determinants
|
||||
Utils
|
||||
Integrals_Monoelec
|
||||
MO_Basis
|
||||
Selectors_full
|
||||
Integrals_Bielec
|
||||
Pseudo
|
||||
.ninja_log
|
||||
AO_Basis
|
||||
Bitmask
|
||||
SingleRefMethod
|
||||
Determinants
|
||||
Electrons
|
||||
MOGuess
|
||||
Nuclei
|
||||
Ezfio_files
|
||||
Hartree_Fock
|
||||
IRPF90_man
|
||||
IRPF90_temp
|
||||
Integrals_Bielec
|
||||
Integrals_Monoelec
|
||||
MOGuess
|
||||
MO_Basis
|
||||
Makefile
|
||||
Makefile.depend
|
||||
Nuclei
|
||||
Perturbation
|
||||
Properties
|
||||
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
|
||||
.. 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
|
||||
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||
|
||||
@ -19,7 +19,7 @@ Documentation
|
||||
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
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
@ -85,92 +85,92 @@ Documentation
|
||||
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
|
||||
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
|
||||
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
|
||||
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
|
||||
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
|
||||
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
|
||||
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
|
||||
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
|
||||
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
|
||||
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
|
||||
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
|
||||
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
|
||||
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
|
||||
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
|
||||
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
|
||||
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
|
||||
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
|
||||
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
|
||||
routine.
|
||||
|
||||
|
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
|
@ -8,7 +8,7 @@ Documentation
|
||||
This program performs a localization of the active orbitals
|
||||
of a CASSCF wavefunction, reading the orbitals from a RASORB
|
||||
file of molcas.
|
||||
id1=max number of MO in a given symmetry.
|
||||
id1=max is the number of MO in a given symmetry.
|
||||
|
||||
Needed Modules
|
||||
==============
|
||||
|
@ -19,11 +19,14 @@ try:
|
||||
from read_compilation_cfg import get_compilation_option
|
||||
from docopt import docopt
|
||||
except ImportError:
|
||||
f = os.path.realpath(os.path.join(os.path.dirname(__file__),"..","..","quantum_package.rc"))
|
||||
f = os.path.realpath(os.path.join(os.path.dirname(__file__),
|
||||
"..",
|
||||
"..",
|
||||
"quantum_package.rc"))
|
||||
print """
|
||||
Error:
|
||||
source %s
|
||||
"""%f
|
||||
""" % f
|
||||
sys.exit(1)
|
||||
|
||||
# __
|
||||
@ -83,7 +86,9 @@ def ninja_create_env_variable(pwd_config_file):
|
||||
FC, FCFLAGS, IRPF90, IRPF90_FLAGS
|
||||
The env variable is usefull for the generation of EZFIO, and IRPF90
|
||||
"""
|
||||
l_string = []
|
||||
l_string = ["builddir = {0}".format(os.path.dirname(ROOT_BUILD_NINJA)),
|
||||
""]
|
||||
|
||||
for flag in ["FC", "FCFLAGS", "IRPF90", "IRPF90_FLAGS"]:
|
||||
str_ = "{0} = {1}".format(flag, get_compilation_option(pwd_config_file,
|
||||
flag))
|
||||
@ -311,8 +316,11 @@ def ninja_symlink_build(path_module, l_symlink):
|
||||
if not l_symlink:
|
||||
return []
|
||||
|
||||
l_string = ["build l_symlink_{0} : phony {1}".format(
|
||||
path_module.rel, " ".join([s.destination for s in l_symlink])), ""]
|
||||
l_folder = [s.destination for s in l_symlink]
|
||||
|
||||
l_string = ["build l_symlink_{0} : phony {1}".format(path_module.rel,
|
||||
" ".join(l_folder)),
|
||||
""]
|
||||
|
||||
for symlink in l_symlink:
|
||||
l_string += ["build {0}: build_symlink {1}".format(symlink.destination,
|
||||
@ -334,20 +342,22 @@ def ninja_gitignore_rule():
|
||||
" description = Create gitignore for $module_rel", ""]
|
||||
|
||||
|
||||
def ninja_gitignore_build(path_module, d_binaries):
|
||||
def ninja_gitignore_build(path_module, d_binaries, l_symlink):
|
||||
"""
|
||||
"""
|
||||
|
||||
path_gitignore = join(path_module.abs, ".gitignore")
|
||||
|
||||
l_b = [i.abs for i in d_binaries[path_module]]
|
||||
l_sym = [i.destination for i in l_symlink]
|
||||
|
||||
l_string = ["build {0}: build_gitignore {1} || l_symlink_{2}".format(path_gitignore,
|
||||
" ".join(l_b),
|
||||
path_module.rel),
|
||||
" module_rel = {0}".format(path_module.rel),
|
||||
""]
|
||||
root = "build {0}: build_gitignore {1}".format(path_gitignore,
|
||||
" ".join(l_b))
|
||||
if l_symlink:
|
||||
l_string = ["{0} || l_symlink_{1}".format(root, path_module.rel)]
|
||||
else:
|
||||
l_string = ["{0}".format(root)]
|
||||
|
||||
l_string.extend((" module_rel = {0}".format(path_module.rel), ""))
|
||||
|
||||
return l_string
|
||||
|
||||
@ -523,7 +533,7 @@ def ninja_readme_build(path_module, d_irp, dict_root_path):
|
||||
tags = join(root_module.abs, "tags")
|
||||
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,
|
||||
tags,
|
||||
@ -656,31 +666,24 @@ def ninja_binaries_build(path_module, l_children, d_binaries):
|
||||
# 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),
|
||||
EZFIO_LIB,
|
||||
ninja_module_path),
|
||||
" module_abs = {0}".format(path_module.abs),
|
||||
" module_rel = {0}".format(path_module.rel), ""]
|
||||
|
||||
l_string += ["build module_{0}: phony {1}".format(path_module.rel,
|
||||
" ".join(l_abs_bin)), ""]
|
||||
l_string += ["build module_{0}: phony {1} {2} {3}".format(path_module.rel,
|
||||
" ".join(l_abs_bin),
|
||||
path_readme,
|
||||
path_png
|
||||
), ""]
|
||||
|
||||
return l_string
|
||||
|
||||
|
||||
#
|
||||
# |\/| _ _| | _
|
||||
# | | (_) (_| |_| | (/_
|
||||
#
|
||||
def create_module_ninja():
|
||||
"""
|
||||
In a module create a build.ninja
|
||||
"""
|
||||
|
||||
l_string = ["rule all:"]
|
||||
return l_string
|
||||
|
||||
|
||||
# ___
|
||||
# | ._ _ _ _| _ ._ _ ._ _| _ ._ _ o _ _
|
||||
# | | (/_ (/_ (_| (/_ |_) (/_ | | (_| (/_ | | (_ | (/_ _>
|
||||
@ -721,8 +724,10 @@ def ninja_dot_tree_build(path_module, l_module):
|
||||
# | | (_) (_| |_| | (/_
|
||||
#
|
||||
def create_build_ninja_module(path_module):
|
||||
l_string = ["builddir = {0}".format(os.path.dirname(ROOT_BUILD_NINJA)),
|
||||
""]
|
||||
|
||||
l_string = ["rule update_build_ninja_root",
|
||||
l_string += ["rule update_build_ninja_root",
|
||||
" command = {0} update".format(__file__),
|
||||
""]
|
||||
|
||||
@ -753,7 +758,9 @@ def create_build_ninja_module(path_module):
|
||||
f.write("\n".join(l_string))
|
||||
|
||||
|
||||
def create_build_ninja_global(l_module):
|
||||
def create_build_ninja_global():
|
||||
l_string = ["builddir = {0}".format(os.path.dirname(ROOT_BUILD_NINJA)),
|
||||
""]
|
||||
|
||||
l_string = ["rule update_build_ninja_root",
|
||||
" command = {0} update".format(__file__),
|
||||
@ -765,7 +772,7 @@ def create_build_ninja_global(l_module):
|
||||
""]
|
||||
|
||||
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", ""]
|
||||
|
||||
l_string += ["build dummy_target: update_build_ninja_root",
|
||||
@ -862,14 +869,7 @@ if __name__ == "__main__":
|
||||
dict_root = module_instance.dict_root
|
||||
dict_root_path = dict_module_genelogy_path(dict_root)
|
||||
|
||||
l_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)
|
||||
l_all_module = d_genealogy_path.keys()
|
||||
|
||||
# ~#~#~#~#~#~#~#~#~#~#~#~#~ #
|
||||
# M o d u l e _ t o _ i r p #
|
||||
@ -877,15 +877,47 @@ if __name__ == "__main__":
|
||||
|
||||
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()
|
||||
|
||||
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()
|
||||
|
||||
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:
|
||||
|
||||
@ -909,8 +941,13 @@ if __name__ == "__main__":
|
||||
l_string += ninja_binaries_build(module_to_compile, l_children,
|
||||
d_binaries)
|
||||
|
||||
l_string += ninja_gitignore_build(module_to_compile, d_binaries)
|
||||
l_string += ninja_gitignore_build(module_to_compile, d_binaries,
|
||||
l_symlink)
|
||||
|
||||
with open(join(QP_ROOT, "config", "build.ninja"), "w+") as f:
|
||||
# ~#~#~#~#~ #
|
||||
# S a v e s #
|
||||
# ~#~#~#~#~ #
|
||||
|
||||
with open(ROOT_BUILD_NINJA, "w+") as f:
|
||||
f.write(header)
|
||||
f.write("\n".join(l_string))
|
||||
|
@ -86,6 +86,7 @@ from os.path import isdir, join, exists
|
||||
from qp_path import QP_ROOT, QP_SRC, QP_OCAML, QP_EZFIO
|
||||
|
||||
Type = namedtuple('Type', 'fancy ocaml fortran')
|
||||
Module = namedtuple('Module', 'path lower')
|
||||
|
||||
|
||||
def is_bool(str_):
|
||||
@ -789,8 +790,6 @@ if __name__ == "__main__":
|
||||
|
||||
l_module_with_ezfio = []
|
||||
|
||||
Module = namedtuple('Module', 'path lower')
|
||||
|
||||
for f in l_module:
|
||||
path = join(QP_SRC, f, "EZFIO.cfg")
|
||||
if exists(path):
|
||||
|
@ -6,7 +6,7 @@ Module utilitary
|
||||
Usage:
|
||||
module_handler.py print_descendant [<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>...]
|
||||
|
||||
Options:
|
||||
@ -32,8 +32,7 @@ except ImportError:
|
||||
|
||||
# Canot cache for namedtuple are not hashable
|
||||
def is_module(path_module):
|
||||
return os.path.isfile(os.path.join(QP_SRC,
|
||||
path_module,
|
||||
return os.path.isfile(os.path.join(QP_SRC, path_module,
|
||||
"NEEDED_CHILDREN_MODULES"))
|
||||
|
||||
|
||||
@ -84,15 +83,15 @@ def get_l_module_descendant(d_child, l_module):
|
||||
try:
|
||||
l.extend(get_l_module_descendant(d_child, d_child[module]))
|
||||
except KeyError:
|
||||
print >> sys.stderr, "`{0}` not submodule".format(module)
|
||||
print >> sys.stderr, "Check the corresponding NEEDED_CHILDREN_MODULES"
|
||||
raise
|
||||
print >> sys.stderr, "Error: "
|
||||
print >> sys.stderr, "`{0}` is not a submodule".format(module)
|
||||
print >> sys.stderr, "Check the typo (orthograph, case, '/', etc.) "
|
||||
sys.exit(1)
|
||||
|
||||
return list(set(l))
|
||||
|
||||
|
||||
class ModuleHandler():
|
||||
|
||||
def __init__(self, l_root_abs=None):
|
||||
self.dict_child = get_dict_child(l_root_abs)
|
||||
|
||||
@ -110,7 +109,8 @@ class ModuleHandler():
|
||||
d = {}
|
||||
|
||||
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
|
||||
|
||||
@ -124,11 +124,12 @@ class ModuleHandler():
|
||||
d_child = self.dict_child
|
||||
|
||||
for module_name in d_child:
|
||||
try :
|
||||
try:
|
||||
d[module_name] = get_l_module_descendant(d_child,
|
||||
d_child[module_name])
|
||||
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)
|
||||
|
||||
return d
|
||||
@ -147,7 +148,9 @@ class ModuleHandler():
|
||||
dict_root = {}
|
||||
|
||||
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
|
||||
|
||||
@ -174,8 +177,17 @@ class ModuleHandler():
|
||||
def create_png(self, l_module):
|
||||
"""Create the png of the dependency tree for a l_module"""
|
||||
|
||||
basename = "tree_dependency"
|
||||
path = '{0}.png'.format(basename)
|
||||
|
||||
# Init
|
||||
import pydot
|
||||
try:
|
||||
from graphviz import Digraph
|
||||
except:
|
||||
with open(path, 'a'):
|
||||
os.utime(path, None)
|
||||
return
|
||||
|
||||
all_ready_done = []
|
||||
|
||||
def draw_module_edge(module, l_children):
|
||||
@ -184,39 +196,31 @@ class ModuleHandler():
|
||||
if module not in all_ready_done:
|
||||
for children in l_children:
|
||||
# Add Edge
|
||||
edge = pydot.Edge(module, children)
|
||||
graph.add_edge(edge)
|
||||
graph.edge(module, children)
|
||||
# Recurs
|
||||
draw_module_edge(children, d_ref[children])
|
||||
all_ready_done.append(module)
|
||||
|
||||
path = '{0}.png'.format("tree_dependency")
|
||||
|
||||
# Init
|
||||
try:
|
||||
graph = pydot.Dot(graph_type='digraph')
|
||||
except:
|
||||
with open(path, 'a'):
|
||||
os.utime(path, None)
|
||||
return
|
||||
|
||||
graph = Digraph(comment=l_module, format="png", filename=basename)
|
||||
d_ref = self.dict_child
|
||||
|
||||
# Create all the edge
|
||||
for module in l_module:
|
||||
node_a = pydot.Node(module, fontcolor="red")
|
||||
graph.add_node(node_a)
|
||||
graph.node(module, fontcolor="red")
|
||||
draw_module_edge(module, d_ref[module])
|
||||
|
||||
# Save
|
||||
graph.write_png(path)
|
||||
graph.render(cleanup=True)
|
||||
|
||||
|
||||
if __name__ == '__main__':
|
||||
|
||||
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()
|
||||
l_module = [os.path.basename(dir_)]
|
||||
else:
|
||||
@ -241,14 +245,15 @@ if __name__ == '__main__':
|
||||
if arguments["clean"] or arguments["create_git_ignore"]:
|
||||
|
||||
l_dir = ['IRPF90_temp', 'IRPF90_man']
|
||||
l_file = ["irpf90_entities", "tags", "irpf90.make",
|
||||
"Makefile", "Makefile.depend", ".ninja_log", ".ninja_deps",
|
||||
l_file = ["irpf90_entities", "tags", "irpf90.make", "Makefile",
|
||||
"Makefile.depend", ".ninja_log", ".ninja_deps",
|
||||
"ezfio_interface.irp.f"]
|
||||
|
||||
for module in l_module:
|
||||
module_abs = os.path.realpath(os.path.join(QP_SRC, 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"]:
|
||||
for f in l_dir:
|
||||
|
@ -6,7 +6,7 @@ Usage:
|
||||
qp_install_module.py download -n <name> [<path_folder>...]
|
||||
qp_install_module.py install <name>...
|
||||
qp_install_module.py list (--installed | --available-local)
|
||||
qp_install_module.py uninstall <name>... [--and_ancestor]
|
||||
qp_install_module.py uninstall <name>...
|
||||
|
||||
|
||||
Options:
|
||||
@ -16,15 +16,16 @@ Options:
|
||||
|
||||
import sys
|
||||
import os
|
||||
import subprocess
|
||||
|
||||
try:
|
||||
from docopt import docopt
|
||||
from module_handler import ModuleHandler, get_dict_child
|
||||
from module_handler import get_l_module_descendant
|
||||
from update_README import Doc_key, Needed_key
|
||||
from qp_path import QP_SRC, QP_PLUGINS
|
||||
from qp_path import QP_SRC, QP_PLUGINS, QP_ROOT
|
||||
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 sys.exit(1)
|
||||
|
||||
@ -79,7 +80,9 @@ if __name__ == '__main__':
|
||||
|
||||
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 path
|
||||
@ -101,9 +104,13 @@ if __name__ == '__main__':
|
||||
print "This can be reduce to:"
|
||||
l_child_reduce = m_instance.l_reduce_tree(l_children)
|
||||
print l_child_reduce
|
||||
print "Installation",
|
||||
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"]:
|
||||
pass
|
||||
# d_local = get_dict_child([QP_SRC])
|
||||
@ -152,8 +159,15 @@ if __name__ == '__main__':
|
||||
except OSError:
|
||||
print "Your src directory is broken. Please remove %s" % des
|
||||
raise
|
||||
print "Done"
|
||||
try:
|
||||
subprocess.check_call(["qp_create_ninja.py", "update"])
|
||||
except:
|
||||
raise
|
||||
|
||||
print "[ OK ]"
|
||||
print "You can now compile as usual"
|
||||
print "`cd {0} ; ninja` for exemple".format(QP_ROOT)
|
||||
print " or --in developement mode-- you can cd in a directory and compile here"
|
||||
|
||||
elif arguments["uninstall"]:
|
||||
|
||||
@ -164,24 +178,28 @@ if __name__ == '__main__':
|
||||
l_name = arguments["<name>"]
|
||||
|
||||
l_failed = [name for name in l_name if name not in d_local]
|
||||
|
||||
if l_failed:
|
||||
print "Modules not installed:"
|
||||
for name in sorted(l_failed):
|
||||
print "* %s" % name
|
||||
sys.exit(1)
|
||||
else:
|
||||
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]]
|
||||
|
||||
print "You will remove all of:"
|
||||
print l_name_to_remove
|
||||
|
||||
else:
|
||||
l_name_to_remove = l_name
|
||||
for module in set(l_name_to_remove):
|
||||
|
||||
def unlink(x):
|
||||
try:
|
||||
os.unlink(os.path.join(QP_SRC, x))
|
||||
subprocess.check_call(["module_handler.py", "clean", module])
|
||||
except:
|
||||
raise
|
||||
|
||||
for module in set(l_name_to_remove):
|
||||
|
||||
try:
|
||||
os.unlink(os.path.join(QP_SRC, module))
|
||||
except OSError:
|
||||
print "%s is a core module which can not be renmoved" % x
|
||||
map(unlink, l_name_to_remove)
|
||||
print "%s is a core module which can not be renmoved" % module
|
||||
|
File diff suppressed because it is too large
Load Diff
2
src/.gitignore
vendored
2
src/.gitignore
vendored
@ -24,3 +24,5 @@ Selectors_full
|
||||
Selectors_no_sorted
|
||||
SingleRefMethod
|
||||
Casino
|
||||
loc_cele
|
||||
Alavi
|
@ -141,7 +141,7 @@ Documentation
|
||||
After calling this subroutine, N_det, psi_det and psi_coef need to be touched
|
||||
|
||||
|
||||
`create_wf_of_psi_svd_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L484>`_
|
||||
`create_wf_of_psi_svd_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L416>`_
|
||||
Matrix of wf coefficients. Outer product of alpha and beta determinants
|
||||
|
||||
|
||||
@ -347,7 +347,7 @@ Documentation
|
||||
Determinants are taken from the psi_det_sorted_ab array
|
||||
|
||||
|
||||
`generate_all_alpha_beta_det_products <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L539>`_
|
||||
`generate_all_alpha_beta_det_products <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L471>`_
|
||||
Create a wave function from all possible alpha x beta determinants
|
||||
|
||||
|
||||
@ -367,11 +367,11 @@ Documentation
|
||||
Applies get_excitation_degree to an array of determinants
|
||||
|
||||
|
||||
`get_index_in_psi_det_alpha_unique <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L140>`_
|
||||
`get_index_in_psi_det_alpha_unique <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L141>`_
|
||||
Returns the index of the determinant in the ``psi_det_alpha_unique`` array
|
||||
|
||||
|
||||
`get_index_in_psi_det_beta_unique <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L222>`_
|
||||
`get_index_in_psi_det_beta_unique <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L223>`_
|
||||
Returns the index of the determinant in the ``psi_det_beta_unique`` array
|
||||
|
||||
|
||||
@ -520,11 +520,11 @@ Documentation
|
||||
Number of determinants in the wave function
|
||||
|
||||
|
||||
`n_det_alpha_unique <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f_template_135#L4>`_
|
||||
`n_det_alpha_unique <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f_template_136#L4>`_
|
||||
Unique alpha determinants
|
||||
|
||||
|
||||
`n_det_beta_unique <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f_template_135#L80>`_
|
||||
`n_det_beta_unique <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f_template_136#L80>`_
|
||||
Unique beta determinants
|
||||
|
||||
|
||||
@ -697,19 +697,19 @@ Documentation
|
||||
is empty
|
||||
|
||||
|
||||
`psi_det_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L26>`_
|
||||
`psi_det_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L27>`_
|
||||
List of alpha determinants of psi_det
|
||||
|
||||
|
||||
`psi_det_alpha_unique <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f_template_135#L3>`_
|
||||
`psi_det_alpha_unique <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f_template_136#L3>`_
|
||||
Unique alpha determinants
|
||||
|
||||
|
||||
`psi_det_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L40>`_
|
||||
`psi_det_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L41>`_
|
||||
List of beta determinants of psi_det
|
||||
|
||||
|
||||
`psi_det_beta_unique <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f_template_135#L79>`_
|
||||
`psi_det_beta_unique <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f_template_136#L79>`_
|
||||
Unique beta determinants
|
||||
|
||||
|
||||
@ -770,31 +770,31 @@ Documentation
|
||||
psi_occ_pattern(:,2,j) = jth occ_pattern of the wave function : represent all the double occupation
|
||||
|
||||
|
||||
`psi_svd_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L579>`_
|
||||
`psi_svd_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L511>`_
|
||||
SVD wave function
|
||||
|
||||
|
||||
`psi_svd_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L580>`_
|
||||
`psi_svd_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L512>`_
|
||||
SVD wave function
|
||||
|
||||
|
||||
`psi_svd_coefs <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L581>`_
|
||||
`psi_svd_coefs <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L513>`_
|
||||
SVD wave function
|
||||
|
||||
|
||||
`psi_svd_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L468>`_
|
||||
`psi_svd_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L400>`_
|
||||
Matrix of wf coefficients. Outer product of alpha and beta determinants
|
||||
|
||||
|
||||
`psi_svd_matrix_columns <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L408>`_
|
||||
`psi_svd_matrix_columns <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L362>`_
|
||||
Matrix of wf coefficients. Outer product of alpha and beta determinants
|
||||
|
||||
|
||||
`psi_svd_matrix_rows <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L407>`_
|
||||
`psi_svd_matrix_rows <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L361>`_
|
||||
Matrix of wf coefficients. Outer product of alpha and beta determinants
|
||||
|
||||
|
||||
`psi_svd_matrix_values <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L406>`_
|
||||
`psi_svd_matrix_values <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L360>`_
|
||||
Matrix of wf coefficients. Outer product of alpha and beta determinants
|
||||
|
||||
|
||||
@ -910,6 +910,6 @@ Documentation
|
||||
Thresholds on selectors (fraction of the norm)
|
||||
|
||||
|
||||
`write_spindeterminants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L304>`_
|
||||
`write_spindeterminants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L305>`_
|
||||
Undocumented
|
||||
|
||||
|
1
src/Ezfio_files/.gitignore
vendored
1
src/Ezfio_files/.gitignore
vendored
@ -10,3 +10,4 @@ build.ninja
|
||||
.ninja_log
|
||||
.ninja_deps
|
||||
ezfio_interface.irp.f
|
||||
README.rst
|
@ -1,160 +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 ``QPACKAGE_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_cassd <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L281>`_
|
||||
Output file for MRCC_CASSD
|
||||
|
||||
|
||||
`output_mrcc_utils <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L301>`_
|
||||
Output file for MRCC_Utils
|
||||
|
||||
|
||||
`output_nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L321>`_
|
||||
Output file for Nuclei
|
||||
|
||||
|
||||
`output_perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L341>`_
|
||||
Output file for Perturbation
|
||||
|
||||
|
||||
`output_properties <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L361>`_
|
||||
Output file for Properties
|
||||
|
||||
|
||||
`output_pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L381>`_
|
||||
Output file for Pseudo
|
||||
|
||||
|
||||
`output_psiref_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L401>`_
|
||||
Output file for Psiref_CAS
|
||||
|
||||
|
||||
`output_psiref_threshold <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L421>`_
|
||||
Output file for Psiref_threshold
|
||||
|
||||
|
||||
`output_psiref_utils <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L441>`_
|
||||
Output file for Psiref_Utils
|
||||
|
||||
|
||||
`output_qmcchem <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L461>`_
|
||||
Output file for QmcChem
|
||||
|
||||
|
||||
`output_selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L481>`_
|
||||
Output file for Selectors_full
|
||||
|
||||
|
||||
`output_utils <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L501>`_
|
||||
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
|
||||
|
||||
|
@ -1,11 +1,16 @@
|
||||
program H_CORE_guess
|
||||
BEGIN_DOC
|
||||
! Produce `H_core` MO orbital
|
||||
! output: mo_basis.mo_tot_num mo_basis.mo_label mo_basis.ao_md5 mo_basis.mo_coef mo_basis.mo_occ
|
||||
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)
|
||||
size(mo_mono_elec_integral,1), &
|
||||
size(mo_mono_elec_integral,2),label)
|
||||
print *, 'save mos'
|
||||
call save_mos
|
||||
|
||||
|
@ -34,5 +34,10 @@ Documentation
|
||||
|
||||
|
||||
`h_core_guess <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/H_CORE_guess.irp.f#L1>`_
|
||||
Undocumented
|
||||
Produce `H_core` MO orbital
|
||||
output: mo_basis.mo_tot_num mo_basis.mo_label mo_basis.ao_md5 mo_basis.mo_coef mo_basis.mo_occ
|
||||
|
||||
|
||||
`hcore_guess <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/h_core_guess_routine.irp.f#L1>`_
|
||||
Produce `H_core` MO orbital
|
||||
|
||||
|
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