LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-12-22 20:35:19 +01:00
Code Issues Releases Wiki Activity

Merge pull request #1 from LCPQ/master

Browse Source 
Update before merge
This commit is contained in:
Emmanuel Giner 2015-06-29 11:19:39 +02:00
commit b2617ea7fd
60 changed files with 816 additions and 619 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

13
.gitignore vendored
View File

@ -1,15 +1,8 @@
quantum_package.rc
EZFIO/
irpf90/
EMSL_Basis/
ninja/
bin/
*.log
quantum_package_static.tar.gz
resultsFile
opam_installer.sh
*.mod
*.p
build.ninja
.ninja_log
.ninja_deps
bin/
lib/
config/qp_create_ninja.pickle

10
install/.gitignore vendored Normal file
View File

@ -0,0 +1,10 @@
config/qp_create_ninja.pickle
Downloads
_build
docopt
emsl
EZFIO
irpf90
resultsFile
zlib
build.ninja

39
plugins/CAS_SD/.gitignore vendored
View File

@ -1,32 +1,31 @@
#
# Do not modify this file. Add your ignored files to the gitignore
# (without the dot at the beginning) file.
#
# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py
IRPF90_temp
IRPF90_man
irpf90.make
tags
Makefile.depend
irpf90_entities
tags
irpf90.make
Makefile
Makefile.depend
build.ninja
.ninja_log
.ninja_deps
Pseudo
Integrals_Monoelec
Generators_CAS
Bitmask
Integrals_Bielec
AOs
Selectors_full
MOs
Hartree_Fock
ezfio_interface.irp.f
Ezfio_files
Perturbation
Determinants
Electrons
Utils
Properties
Nuclei
Integrals_Monoelec
MO_Basis
Selectors_full
Integrals_Bielec
Pseudo
Bitmask
Generators_CAS
AO_Basis
Electrons
MOGuess
Ezfio_files
Nuclei
Hartree_Fock
Properties
cas_sd_selected
cas_sd

BIN
plugins/CAS_SD/tree_dependency.png
View File

Binary file not shown.
Side by Side Swipe Overlay

Before

Width:  |  Height:  |  Size: 101 KiB

After

Width:  |  Height:  |  Size: 104 KiB

41
plugins/CID/.gitignore vendored
View File

@ -1,30 +1,29 @@
#
# Do not modify this file. Add your ignored files to the gitignore
# (without the dot at the beginning) file.
#
# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py
IRPF90_temp
IRPF90_man
irpf90.make
tags
Makefile.depend
irpf90_entities
tags
irpf90.make
Makefile
Makefile.depend
build.ninja
.ninja_log
.ninja_deps
Pseudo
Integrals_Monoelec
Bitmask
Integrals_Bielec
AOs
Selectors_full
MOs
Hartree_Fock
Determinants
Electrons
Utils
Nuclei
MOGuess
SingleRefMethod
ezfio_interface.irp.f
Ezfio_files
Determinants
Integrals_Monoelec
MO_Basis
Selectors_full
Utils
Pseudo
AO_Basis
Bitmask
SingleRefMethod
Electrons
MOGuess
Nuclei
Hartree_Fock
Integrals_Bielec
cid
cid_lapack

4
plugins/CID/H_apply.irp.f
View File

@ -1,9 +1,9 @@
! Generates subroutine H_apply_cisd
! Generates subroutine H_apply_cid
! ----------------------------------
BEGIN_SHELL [ /usr/bin/env python ]
from generate_h_apply import H_apply
H = H_apply("cisd",do_double_exc=True,do_mono_exc=False)
H = H_apply("cid",do_double_exc=True,do_mono_exc=False)
print H
END_SHELL

169
plugins/CID/README.rst
View File

@ -1,7 +1,7 @@
CISD
CID
====
This is a test directory which builds a CISD by setting the follwoing rules:
This is a test directory which builds a CID by setting the follwoing rules:
* The only generator determinant is the Hartee-Fock (single-reference method)
* All generated determinants are included in the wave function (no perturbative
@ -26,22 +26,179 @@ Documentation
.. Do not edit this section. It was auto-generated from the
.. by the `update_README.py` script.
`cisd <http://github.com/LCPQ/quantum_package/tree/master/src/CID/cid_lapack.irp.f#L1>`_
`cid <http://github.com/LCPQ/quantum_package/tree/master/src/CID/cid_lapack.irp.f#L1>`_
Undocumented
`h_apply_cisd <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#L406>`_
Calls H_apply on the HF determinant and selects all connected single and double
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
`h_apply_cisd_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID/H_apply.irp.f_shell_8#L1>`_
`h_apply_cid_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID/H_apply.irp.f_shell_8#L1>`_
Generate all double excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`h_apply_cisd_monoexc <http://github.com/LCPQ/quantum_package/tree/master/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#L263>`_
Generate all single excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`h_apply_cisd_selection <http://github.com/LCPQ/quantum_package/tree/master/src/CID/H_apply.irp.f#L13>`_
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>`_
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>`_
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>`_
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>`_
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>`_
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>`_
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>`_
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>`_
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>`_
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>`_
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>`_
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>`_
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>`_
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>`_
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>`_
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>`_
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>`_
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>`_
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>`_
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>`_
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>`_
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>`_
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>`_
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>`_
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>`_
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/CID/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/CID/H_apply.irp.f_shell_10#L324>`_
Generate all single excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.

4
plugins/CID/cid.irp.f
View File

@ -1,4 +1,4 @@
program cisd
program cid
implicit none
integer :: i
@ -6,7 +6,7 @@ program cisd
print *, 'N_states = ', N_states
N_det = 1
touch psi_det psi_coef N_det
call H_apply_cisd
call H_apply_cid
print *, 'N_det = ', N_det
do i = 1,N_states
print *, 'energy = ',CI_energy(i)

4
plugins/CID/cid_lapack.irp.f
View File

@ -1,4 +1,4 @@
program cisd
program cid
implicit none
integer :: i
@ -6,7 +6,7 @@ program cisd
touch diag_algorithm
print *, 'HF = ', HF_energy
print *, 'N_states = ', N_states
call H_apply_cisd
call H_apply_cid
print *, 'N_det = ', N_det
do i = 1,N_states
print *, 'energy = ',CI_energy(i)

BIN
plugins/CID/tree_dependency.png
View File

Binary file not shown.
Side by Side Swipe Overlay

Before

Width:  |  Height:  |  Size: 88 KiB

After

Width:  |  Height:  |  Size: 91 KiB

51
plugins/CID_SC2_selected/.gitignore vendored
View File

@ -1,35 +1,32 @@
#
# Do not modify this file. Add your ignored files to the gitignore
# (without the dot at the beginning) file.
#
# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py
IRPF90_temp
IRPF90_man
irpf90.make
tags
Makefile.depend
irpf90_entities
tags
irpf90.make
Makefile
Makefile.depend
build.ninja
.ninja_log
.ninja_deps
CID_selected
Pseudo
Integrals_Monoelec
Bitmask
CID
Integrals_Bielec
CISD_selected
AOs
Selectors_full
MOs
Hartree_Fock
Perturbation
CISD
Determinants
Electrons
Utils
Properties
Nuclei
MOGuess
SingleRefMethod
ezfio_interface.irp.f
Ezfio_files
Perturbation
Determinants
Integrals_Monoelec
MO_Basis
Selectors_full
SingleRefMethod
Utils
CID
Pseudo
Properties
Bitmask
AO_Basis
Electrons
MOGuess
CID_selected
Nuclei
Hartree_Fock
Integrals_Bielec
cid_sc2_selection

BIN
plugins/CID_SC2_selected/tree_dependency.png
View File

Binary file not shown.
Side by Side Swipe Overlay

Before

Width:  |  Height:  |  Size: 112 KiB

After

Width:  |  Height:  |  Size: 115 KiB

48
plugins/CID_selected/.gitignore vendored
View File

@ -1,33 +1,31 @@
#
# Do not modify this file. Add your ignored files to the gitignore
# (without the dot at the beginning) file.
#
# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py
IRPF90_temp
IRPF90_man
irpf90.make
tags
Makefile.depend
irpf90_entities
tags
irpf90.make
Makefile
Makefile.depend
build.ninja
.ninja_log
.ninja_deps
Pseudo
Integrals_Monoelec
Bitmask
CID
Integrals_Bielec
AOs
Selectors_full
MOs
Hartree_Fock
Perturbation
CISD
Determinants
Electrons
Utils
Properties
Nuclei
MOGuess
SingleRefMethod
ezfio_interface.irp.f
Ezfio_files
Perturbation
Determinants
Utils
Integrals_Monoelec
MO_Basis
Selectors_full
Integrals_Bielec
CID
Pseudo
AO_Basis
Bitmask
SingleRefMethod
Electrons
MOGuess
Nuclei
Hartree_Fock
Properties
cid_selection

4
plugins/CID_selected/README.rst
View File

@ -8,10 +8,6 @@ Documentation
.. Do not edit this section. It was auto-generated from the
.. by the `update_README.py` script.
`cisd <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/cid_selection.irp.f#L1>`_
Undocumented
`h_apply_cisd_selection <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f#L13>`_
Undocumented

BIN
plugins/CID_selected/tree_dependency.png
View File

Binary file not shown.
Side by Side Swipe Overlay

Before

Width:  |  Height:  |  Size: 105 KiB

After

Width:  |  Height:  |  Size: 109 KiB

41
plugins/CIS/.gitignore vendored
View File

@ -1,30 +1,29 @@
#
# Do not modify this file. Add your ignored files to the gitignore
# (without the dot at the beginning) file.
#
# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py
IRPF90_temp
IRPF90_man
irpf90.make
tags
Makefile.depend
irpf90_entities
tags
irpf90.make
Makefile
Makefile.depend
build.ninja
.ninja_log
.ninja_deps
Pseudo
Integrals_Monoelec
Bitmask
Integrals_Bielec
AOs
Selectors_full
MOs
Hartree_Fock
Determinants
Electrons
Utils
Nuclei
MOGuess
SingleRefMethod
ezfio_interface.irp.f
Ezfio_files
Determinants
Integrals_Monoelec
MO_Basis
Selectors_full
Utils
Pseudo
AO_Basis
Bitmask
SingleRefMethod
Electrons
MOGuess
Nuclei
Hartree_Fock
Integrals_Bielec
super_ci
cis

BIN
plugins/CIS/tree_dependency.png
View File

Binary file not shown.
Side by Side Swipe Overlay

Before

Width:  |  Height:  |  Size: 88 KiB

After

Width:  |  Height:  |  Size: 91 KiB

41
plugins/CISD/.gitignore vendored
View File

@ -1,30 +1,29 @@
#
# Do not modify this file. Add your ignored files to the gitignore
# (without the dot at the beginning) file.
#
# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py
IRPF90_temp
IRPF90_man
irpf90.make
tags
Makefile.depend
irpf90_entities
tags
irpf90.make
Makefile
Makefile.depend
build.ninja
.ninja_log
.ninja_deps
Pseudo
Integrals_Monoelec
Bitmask
Integrals_Bielec
AOs
Selectors_full
MOs
Hartree_Fock
Determinants
Electrons
Utils
Nuclei
MOGuess
SingleRefMethod
ezfio_interface.irp.f
Ezfio_files
Determinants
Integrals_Monoelec
MO_Basis
Selectors_full
Utils
Pseudo
AO_Basis
Bitmask
SingleRefMethod
Electrons
MOGuess
Nuclei
Hartree_Fock
Integrals_Bielec
cisd_lapack
cisd

BIN
plugins/CISD/tree_dependency.png
View File

Binary file not shown.
Side by Side Swipe Overlay

Before

Width:  |  Height:  |  Size: 88 KiB

After

Width:  |  Height:  |  Size: 92 KiB

39
plugins/DDCI_selected/.gitignore vendored
View File

@ -1,31 +1,30 @@
#
# Do not modify this file. Add your ignored files to the gitignore
# (without the dot at the beginning) file.
#
# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py
IRPF90_temp
IRPF90_man
irpf90.make
tags
Makefile.depend
irpf90_entities
tags
irpf90.make
Makefile
Makefile.depend
build.ninja
.ninja_log
.ninja_deps
Pseudo
Integrals_Monoelec
Generators_CAS
Bitmask
Integrals_Bielec
AOs
Selectors_full
MOs
Hartree_Fock
ezfio_interface.irp.f
Ezfio_files
Perturbation
Determinants
Electrons
Utils
Properties
Nuclei
Integrals_Monoelec
MO_Basis
Selectors_full
Integrals_Bielec
Pseudo
Bitmask
Generators_CAS
AO_Basis
Electrons
MOGuess
Ezfio_files
Nuclei
Hartree_Fock
Properties
ddci

BIN
plugins/DDCI_selected/tree_dependency.png
View File

Binary file not shown.
Side by Side Swipe Overlay

Before

Width:  |  Height:  |  Size: 102 KiB

After

Width:  |  Height:  |  Size: 105 KiB

33
plugins/FCIdump/.gitignore vendored
View File

@ -1,25 +1,24 @@
#
# Do not modify this file. Add your ignored files to the gitignore
# (without the dot at the beginning) file.
#
# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py
IRPF90_temp
IRPF90_man
irpf90.make
tags
Makefile.depend
irpf90_entities
tags
irpf90.make
Makefile
Makefile.depend
build.ninja
.ninja_log
.ninja_deps
Pseudo
Integrals_Monoelec
Bitmask
Integrals_Bielec
AOs
MOs
Determinants
Electrons
Utils
Nuclei
ezfio_interface.irp.f
Ezfio_files
Determinants
Integrals_Monoelec
MO_Basis
Utils
Pseudo
Bitmask
AO_Basis
Electrons
Nuclei
Integrals_Bielec
fcidump

BIN
plugins/FCIdump/tree_dependency.png
View File

Binary file not shown.
Side by Side Swipe Overlay

Before

Width:  |  Height:  |  Size: 59 KiB

After

Width:  |  Height:  |  Size: 64 KiB

39
plugins/Full_CI/.gitignore vendored
View File

@ -1,33 +1,32 @@
#
# Do not modify this file. Add your ignored files to the gitignore
# (without the dot at the beginning) file.
#
# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py
IRPF90_temp
IRPF90_man
irpf90.make
tags
Makefile.depend
irpf90_entities
tags
irpf90.make
Makefile
Makefile.depend
build.ninja
.ninja_log
.ninja_deps
Generators_full
Pseudo
Integrals_Monoelec
Bitmask
Integrals_Bielec
AOs
Selectors_full
MOs
Hartree_Fock
ezfio_interface.irp.f
Ezfio_files
Perturbation
Determinants
Electrons
Utils
Properties
Nuclei
Integrals_Monoelec
MO_Basis
Selectors_full
Integrals_Bielec
Pseudo
Generators_full
Bitmask
AO_Basis
Electrons
MOGuess
Ezfio_files
Nuclei
Hartree_Fock
Properties
target_pt2
full_ci
var_pt2_ratio

24
plugins/Generators_CAS/.gitignore vendored
View File

@ -1,13 +1,23 @@
#
# Do not modify this file. Add your ignored files to the gitignore
# (without the dot at the beginning) file.
#
# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py
IRPF90_temp
IRPF90_man
irpf90.make
tags
Makefile.depend
irpf90_entities
tags
irpf90.make
Makefile
Makefile.depend
build.ninja
.ninja_log
.ninja_deps
ezfio_interface.irp.f
Ezfio_files
Determinants
Integrals_Monoelec
MO_Basis
Utils
Pseudo
Bitmask
AO_Basis
Electrons
Nuclei
Integrals_Bielec

BIN
plugins/Generators_CAS/tree_dependency.png
View File

Binary file not shown.
Side by Side Swipe Overlay

Before

Width:  |  Height:  |  Size: 61 KiB

After

Width:  |  Height:  |  Size: 65 KiB

26
plugins/Generators_full/.gitignore vendored
View File

@ -1,13 +1,25 @@
#
# Do not modify this file. Add your ignored files to the gitignore
# (without the dot at the beginning) file.
#
# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py
IRPF90_temp
IRPF90_man
irpf90.make
tags
Makefile.depend
irpf90_entities
tags
irpf90.make
Makefile
Makefile.depend
build.ninja
.ninja_log
.ninja_deps
ezfio_interface.irp.f
Ezfio_files
Determinants
Integrals_Monoelec
MO_Basis
Utils
Pseudo
Bitmask
AO_Basis
Electrons
MOGuess
Nuclei
Hartree_Fock
Integrals_Bielec

33
plugins/Hartree_Fock/.gitignore vendored
View File

@ -1,26 +1,25 @@
#
# Do not modify this file. Add your ignored files to the gitignore
# (without the dot at the beginning) file.
#
# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py
IRPF90_temp
IRPF90_man
irpf90.make
tags
Makefile.depend
irpf90_entities
tags
irpf90.make
Makefile
Makefile.depend
build.ninja
.ninja_log
.ninja_deps
Pseudo
Integrals_Monoelec
Bitmask
Integrals_Bielec
AOs
MOs
Electrons
Utils
Nuclei
MOGuess
ezfio_interface.irp.f
Ezfio_files
Integrals_Monoelec
MO_Basis
Integrals_Bielec
Pseudo
Bitmask
AO_Basis
Electrons
MOGuess
Nuclei
Utils
Huckel_guess
SCF

0
plugins/Hartree_Fock/test
View File

39
plugins/MP2/.gitignore vendored
View File

@ -1,31 +1,30 @@
#
# Do not modify this file. Add your ignored files to the gitignore
# (without the dot at the beginning) file.
#
# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py
IRPF90_temp
IRPF90_man
irpf90.make
tags
Makefile.depend
irpf90_entities
tags
irpf90.make
Makefile
Makefile.depend
build.ninja
.ninja_log
.ninja_deps
Pseudo
Integrals_Monoelec
Bitmask
Integrals_Bielec
AOs
Selectors_full
MOs
Hartree_Fock
ezfio_interface.irp.f
Ezfio_files
Perturbation
Determinants
Electrons
Utils
Properties
Nuclei
MOGuess
Integrals_Monoelec
MO_Basis
Selectors_full
Integrals_Bielec
Pseudo
AO_Basis
Bitmask
SingleRefMethod
Ezfio_files
Electrons
MOGuess
Nuclei
Hartree_Fock
Properties
mp2

BIN
plugins/MP2/tree_dependency.png
View File

Binary file not shown.
Side by Side Swipe Overlay

Before

Width:  |  Height:  |  Size: 102 KiB

After

Width:  |  Height:  |  Size: 106 KiB

39
plugins/MRCC/.gitignore vendored
View File

@ -1,31 +1,30 @@
#
# Do not modify this file. Add your ignored files to the gitignore
# (without the dot at the beginning) file.
#
# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py
IRPF90_temp
IRPF90_man
irpf90.make
tags
Makefile.depend
irpf90_entities
tags
irpf90.make
Makefile
Makefile.depend
build.ninja
.ninja_log
.ninja_deps
Generators_full
Pseudo
Integrals_Monoelec
Bitmask
Integrals_Bielec
AOs
Selectors_full
MOs
Hartree_Fock
ezfio_interface.irp.f
Ezfio_files
Perturbation
Determinants
Electrons
Utils
Properties
Nuclei
Integrals_Monoelec
MO_Basis
Selectors_full
Integrals_Bielec
Pseudo
Generators_full
Bitmask
AO_Basis
Electrons
MOGuess
Ezfio_files
Nuclei
Hartree_Fock
Properties
mrcc

BIN
plugins/MRCC/tree_dependency.png
View File

Binary file not shown.
Side by Side Swipe Overlay

Before

Width:  |  Height:  |  Size: 100 KiB

After

Width:  |  Height:  |  Size: 104 KiB

27
plugins/Perturbation/.gitignore vendored
View File

@ -1,13 +1,26 @@
#
# Do not modify this file. Add your ignored files to the gitignore
# (without the dot at the beginning) file.
#
# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py
IRPF90_temp
IRPF90_man
irpf90.make
tags
Makefile.depend
irpf90_entities
tags
irpf90.make
Makefile
Makefile.depend
build.ninja
.ninja_log
.ninja_deps
ezfio_interface.irp.f
Ezfio_files
Determinants
Integrals_Monoelec
MO_Basis
Utils
Pseudo
Properties
Bitmask
AO_Basis
Electrons
MOGuess
Nuclei
Hartree_Fock
Integrals_Bielec

24
plugins/Properties/.gitignore vendored
View File

@ -1,13 +1,23 @@
#
# Do not modify this file. Add your ignored files to the gitignore
# (without the dot at the beginning) file.
#
# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py
IRPF90_temp
IRPF90_man
irpf90.make
tags
Makefile.depend
irpf90_entities
tags
irpf90.make
Makefile
Makefile.depend
build.ninja
.ninja_log
.ninja_deps
ezfio_interface.irp.f
Ezfio_files
Determinants
Integrals_Monoelec
MO_Basis
Utils
Pseudo
Bitmask
AO_Basis
Electrons
Nuclei
Integrals_Bielec

26
plugins/Selectors_full/.gitignore vendored
View File

@ -1,13 +1,25 @@
#
# Do not modify this file. Add your ignored files to the gitignore
# (without the dot at the beginning) file.
#
# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py
IRPF90_temp
IRPF90_man
irpf90.make
tags
Makefile.depend
irpf90_entities
tags
irpf90.make
Makefile
Makefile.depend
build.ninja
.ninja_log
.ninja_deps
ezfio_interface.irp.f
Ezfio_files
Determinants
Integrals_Monoelec
MO_Basis
Utils
Pseudo
Bitmask
AO_Basis
Electrons
MOGuess
Nuclei
Hartree_Fock
Integrals_Bielec

20
plugins/SingleRefMethod/.gitignore vendored
View File

@ -1,13 +1,19 @@
#
# Do not modify this file. Add your ignored files to the gitignore
# (without the dot at the beginning) file.
#
# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py
IRPF90_temp
IRPF90_man
irpf90.make
tags
Makefile.depend
irpf90_entities
tags
irpf90.make
Makefile
Makefile.depend
build.ninja
.ninja_log
.ninja_deps
ezfio_interface.irp.f
Ezfio_files
MO_Basis
Utils
Bitmask
AO_Basis
Electrons
Nuclei

BIN
plugins/SingleRefMethod/tree_dependency.png
View File

Binary file not shown.
Side by Side Swipe Overlay

Before

Width:  |  Height:  |  Size: 34 KiB

After

Width:  |  Height:  |  Size: 36 KiB

38
scripts/compilation/qp_create_ninja.py
View File

@ -257,7 +257,7 @@ def ninja_ezfio_rule():
install_lib_ezfio = join(QP_ROOT, 'install', 'EZFIO', "lib", "libezfio.a")
l_cmd = ["cd {0}".format(QP_EZFIO)] + l_flag
l_cmd += ["ninja && ln -sf {0} {1}".format(install_lib_ezfio, EZFIO_LIB)]
l_cmd += ["rm -f make.config ; ninja && ln -sf {0} {1}".format(install_lib_ezfio, EZFIO_LIB)]
l_string = ["rule build_ezfio",
" command = {0}".format(" ; ".join(l_cmd)),
@ -320,6 +320,37 @@ def ninja_symlink_build(path_module, l_symlink):
return l_string
#
# _ o _|_ o _ ._ _ ._ _
# o (_| | |_ | (_| | | (_) | (/_
# _| _|
def ninja_gitignore_rule():
"""
Return the command to create the gitignore
"""
return ["rule build_gitignore",
" command = module_handler.py create_git_ignore $module_rel",
" description = Create gitignore for $module_rel", ""]
def ninja_gitignore_build(path_module, l_symlink, d_binaries):
"""
"""
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} || {2}".format(path_gitignore,
" ".join(l_b),
" ".join(l_sym)),
" module_rel = {0}".format(path_module.rel),
""]
return l_string
# _ _ _
# o ._ ._ _|_ (_| / \ ._ _ _. | _
# | | |_) | | \_/ o | | | (_| |< (/_
@ -700,7 +731,7 @@ def create_build_ninja_module(path_module):
" pool = console", " description = Compile all the module",
""]
l_string += ["rule make_clean", " command = clean_modules.sh",
l_string += ["rule make_clean", " command = module_handler.py clean {0}".format(path_module.rel),
" description = Cleaning module {0}".format(path_module.rel),
""]
@ -787,6 +818,7 @@ if __name__ == "__main__":
l_string += ninja_irpf90_make_rule()
l_string += ninja_readme_rule()
l_string += ninja_gitignore_rule()
l_string += ninja_binaries_rule()
@ -871,6 +903,8 @@ if __name__ == "__main__":
l_string += ninja_binaries_build(module_to_compile, l_children,
d_binaries)
l_string += ninja_gitignore_build(module_to_compile, l_symlink, d_binaries)
with open(join(QP_ROOT, "config", "build.ninja"), "w+") as f:
f.write(header)
f.write("\n".join(l_string))

37
scripts/module/clean_modules.sh
View File

@ -1,37 +0,0 @@
#!/bin/bash
#
# Cleans a module directory
if [[ -z ${QP_ROOT} ]]
then
print "The QP_ROOT environment variable is not set."
print "Please reload the quantum_package.rc file."
exit -1
fi
source ${QP_ROOT}/scripts/qp_include.sh
function do_clean()
{
rm -rf -- \
IRPF90_temp IRPF90_man \
$(module_handler.py print_descendant) include \
ezfio_interface.irp.f irpf90.make irpf90_entities tags $(ls_exe) *.mod
}
if [[ -z $1 ]]
then
check_current_dir_is_module
do_clean
else
check_current_dir_is_src
for i in $@
do
if [[ -d $i ]]
then
cd $i
do_clean
cd $OLDPWD
fi
done
fi

53
scripts/module/module_handler.py
View File

@ -7,6 +7,7 @@ Usage:
module_handler.py print_descendant [<module_name>...]
module_handler.py create_png [<module_name>...]
module_handler.py clean [<module_name>...]
module_handler.py create_git_ignore [<module_name>...]
Options:
print_descendant Print the genealogy of the NEEDED_CHILDREN_MODULES
@ -18,6 +19,7 @@ Options:
import os
import sys
import os.path
import shutil
try:
from docopt import docopt
@ -34,6 +36,10 @@ def is_module(path_module):
"NEEDED_CHILDREN_MODULES"))
def is_exe(fpath):
return os.path.isfile(fpath) and os.access(fpath, os.X_OK)
def get_dict_child(l_root_abs=None):
"""Loop over MODULE in QP_ROOT/src, open all the NEEDED_CHILDREN_MODULES
and create a dict[MODULE] = [sub module needed, ...]
@ -227,37 +233,48 @@ if __name__ == '__main__':
if arguments["create_png"]:
m.create_png(l_module)
if arguments["clean"]:
if arguments["clean"] or arguments["create_git_ignore"]:
l_dir = ['IRPF90_temp', 'IRPF90_man']
l_file = ["irpf90_entities", "tags", "irpf90.make",
"Makefile", "Makefile.depend",
"build.ninja", ".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))]
import shutil
for f in ['IRPF90_temp', 'IRPF90_man']:
if arguments["clean"]:
for f in l_dir:
try:
shutil.rmtree(os.path.join(module_abs, f))
except:
pass
for symlink in m.l_descendant_unique([module]):
for symlink in l_symlink:
try:
os.unlink(os.path.join(module_abs,symlink))
os.unlink(os.path.join(module_abs, symlink))
except:
pass
for f in ["irpf90_entities", "tags", "irpf90.make", "Makefile"]:
try:
os.remove(os.path.join(module_abs,f))
except:
pass
for f in os.listdir(module_abs):
def is_exe(fpath):
return os.path.isfile(fpath) and os.access(fpath, os.X_OK)
if is_exe(f):
for f in l_file:
try:
os.remove(os.path.join(module_abs, f))
except:
pass
for f in l_exe:
try:
os.remove(os.path.join(module_abs, f))
except:
pass
if arguments["create_git_ignore"]:
path = os.path.join(module_abs, ".gitignore")
with open(path, "w+") as f:
f.write("# Automatically created by {0} \n".format(__file__))
f.write("\n".join(l_dir + l_file + l_symlink + l_exe))

10
scripts/module/qp_install_module.py
View File

@ -5,12 +5,12 @@ Usage:
qp_install_module.py create -n <name> [<children_module>...]
qp_install_module.py download -n <name> [<path_folder>...]
qp_install_module.py install <name>...
qp_install_module.py list (--installed|--avalaible-local)
qp_install_module.py list (--installed | --available-local)
qp_install_module.py uninstall <name>... [--and_ancestor]
Options:
list: List all the module avalaible
list: List all the module available
create: Create a new module
"""
@ -22,7 +22,7 @@ try:
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_ROOT, QP_SRC, QP_PLUGINS
from qp_path import QP_SRC, QP_PLUGINS
except ImportError:
print "source .quantum_package.rc"
@ -66,7 +66,7 @@ if __name__ == '__main__':
if arguments["--installed"]:
l_repository = [QP_SRC]
elif arguments["--avalaible-local"]:
elif arguments["--available-local"]:
l_repository = [QP_PLUGINS]
m_instance = ModuleHandler(l_repository)
@ -87,7 +87,7 @@ if __name__ == '__main__':
for children in l_children:
if children not in m_instance.dict_descendant:
print "This module ({0}) is not a valide module.".format(children)
print "Run `list` flag for the list of module avalaible"
print "Run `list` flag for the list of module available"
print "Maybe you need to install some module first"
print "Aborting..."
sys.exit(1)

78
scripts/qp_include.sh
View File

@ -1,78 +0,0 @@
#!/bin/bash
#
# Useful functions in all scripts
# Make a list unique
function unique_list()
{
for d in $@
do
echo $d
done | sort | uniq
}
function check_current_dir_is_src()
{
if [[ "${PWD}" == "${QP_ROOT}/src" ]]
then
return 0
else
echo "Current directory should be \$QP_ROOT/src"
exit -1
fi
}
function check_current_dir_is_module()
{
# If the prefix ${QP_ROOT}/src/ can be removed from $PWD, it means that
# $PWD is somewhere below ${QP_ROOT}/src/ so it is a module.
# If the prefix ${QP_ROOT}/src/ can not be removed from $PWD, then
# "${PWD##${QP_ROOT}/src/}" == "$PWD".
if [[ "${PWD##${QP_ROOT}/src/}" != "$PWD" ]]
then
return 0
else
echo "You are not in a submodule"
exit -1
fi
}
# List of executables in the current directory
function ls_exe()
{
find . -perm /u+x -type f
}
function asksure() {
echo -n $@ "(Y/N) "
answer=w
while [[ $answer != [YyNn] ]]
do
read answer
[[ $answer = [Yy] ]] && retval=0 || retval=1
done
return $retval
}
function error()
{
echo "-------------------- Error --------------------"
printf "$@\n"
echo "-----------------------------------------------"
exit -1
}
if [[ -z ${DEBUG} ]]
then
function info ()
{
:
}
else
function info ()
{
echo "$@"
}
fi

27
src/.gitignore vendored
View File

@ -1,2 +1,25 @@
Makefile.config
ezfio_interface.irp.f
CAS_SD
CID
CID_SC2_selected
CID_selected
CIS
CISD
CISD_SC2_selected
CISD_selected
DDCI_selected
DensityMatrix
FCIdump
Full_CI
Generators_CAS
Generators_full
Generators_restart
Hartree_Fock
Molden
MP2
MRCC
Perturbation
Properties
QmcChem
Selectors_full
Selectors_no_sorted
SingleRefMethod

16
src/AO_Basis/.gitignore vendored
View File

@ -1,13 +1,15 @@
#
# Do not modify this file. Add your ignored files to the gitignore
# (without the dot at the beginning) file.
#
# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py
IRPF90_temp
IRPF90_man
irpf90.make
tags
Makefile.depend
irpf90_entities
tags
irpf90.make
Makefile
Makefile.depend
build.ninja
.ninja_log
.ninja_deps
ezfio_interface.irp.f
Nuclei
Ezfio_files
Utils

19
src/Bitmask/.gitignore vendored
View File

@ -1,13 +1,18 @@
#
# Do not modify this file. Add your ignored files to the gitignore
# (without the dot at the beginning) file.
#
# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py
IRPF90_temp
IRPF90_man
irpf90.make
tags
Makefile.depend
irpf90_entities
tags
irpf90.make
Makefile
Makefile.depend
build.ninja
.ninja_log
.ninja_deps
ezfio_interface.irp.f
Ezfio_files
MO_Basis
Utils
AO_Basis
Electrons
Nuclei

34
src/Determinants/.gitignore vendored
View File

@ -1,32 +1,30 @@
#
# Do not modify this file. Add your ignored files to the gitignore
# (without the dot at the beginning) file.
#
# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py
IRPF90_temp
IRPF90_man
irpf90.make
tags
Makefile.depend
irpf90_entities
tags
irpf90.make
Makefile
Makefile.depend
build.ninja
.ninja_log
.ninja_deps
Pseudo
Integrals_Monoelec
Bitmask
Integrals_Bielec
AOs
MOs
Electrons
Utils
Nuclei
ezfio_interface.irp.f
Ezfio_files
Integrals_Monoelec
MO_Basis
Utils
Pseudo
Bitmask
AO_Basis
Electrons
Nuclei
Integrals_Bielec
guess_triplet
guess_singlet
truncate_wf
save_natorb
save_for_qmcchem
program_beginer_determinants
program_initial_determinants
save_for_casino
det_svd
guess_doublet

4
src/Determinants/EZFIO.cfg
View File

@ -68,8 +68,8 @@ doc: bit_kind
type: Bit_kind
[mo_label]
interface: ezfio,provider
doc: o_label
interface: ezfio
doc: mo_label
type: character*(64)
[n_det]

8
src/Determinants/README.rst
View File

@ -213,11 +213,11 @@ Documentation
Build connection proxy between determinants
`det_num <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L266>`_
`det_num <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L248>`_
det_num
`det_occ <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L244>`_
`det_occ <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L226>`_
det_occ
@ -525,7 +525,7 @@ Documentation
Maximum number of determinants diagonalized by Jacobi
`n_det_max_property <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L310>`_
`n_det_max_property <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L292>`_
Max number of determinants in the wave function when you select for a given property
@ -874,7 +874,7 @@ Documentation
convergence of the correlation energy of SC2 iterations
`threshold_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L288>`_
`threshold_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L270>`_
Thresholds on generators (fraction of the norm)

14
src/Electrons/.gitignore vendored
View File

@ -1,13 +1,13 @@
#
# Do not modify this file. Add your ignored files to the gitignore
# (without the dot at the beginning) file.
#
# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py
IRPF90_temp
IRPF90_man
irpf90.make
tags
Makefile.depend
irpf90_entities
tags
irpf90.make
Makefile
Makefile.depend
build.ninja
.ninja_log
.ninja_deps
ezfio_interface.irp.f
Ezfio_files

13
src/Ezfio_files/.gitignore vendored
View File

@ -1,13 +1,12 @@
#
# Do not modify this file. Add your ignored files to the gitignore
# (without the dot at the beginning) file.
#
# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py
IRPF90_temp
IRPF90_man
irpf90.make
tags
Makefile.depend
irpf90_entities
tags
irpf90.make
Makefile
Makefile.depend
build.ninja
.ninja_log
.ninja_deps
ezfio_interface.irp.f

58
src/Ezfio_files/README.rst
View File

@ -38,71 +38,95 @@ Documentation
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_cid <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L61>`_
Output file for CID
`output_cid_sc2_selected <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L81>`_
Output file for CID_SC2_selected
`output_cid_selected <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L101>`_
Output file for CID_selected
`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#L41>`_
`output_determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L121>`_
Output file for Determinants
`output_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L61>`_
`output_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L141>`_
Output file for Electrons
`output_ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L81>`_
`output_ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L161>`_
Output file for Ezfio_files
`output_full_ci <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L101>`_
Output file for Full_CI
`output_generators_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L181>`_
Output file for Generators_CAS
`output_generators_full <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L121>`_
`output_generators_full <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L201>`_
Output file for Generators_full
`output_hartree_fock <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L141>`_
`output_hartree_fock <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L221>`_
Output file for Hartree_Fock
`output_integrals_bielec <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L161>`_
`output_integrals_bielec <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L241>`_
Output file for Integrals_Bielec
`output_integrals_monoelec <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L181>`_
`output_integrals_monoelec <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L261>`_
Output file for Integrals_Monoelec
`output_mo_basis <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L201>`_
`output_mo_basis <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L281>`_
Output file for MO_Basis
`output_moguess <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L221>`_
`output_moguess <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L301>`_
Output file for MOGuess
`output_nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L241>`_
`output_mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L321>`_
Output file for MRCC
`output_nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L341>`_
Output file for Nuclei
`output_perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L261>`_
`output_perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L361>`_
Output file for Perturbation
`output_properties <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L281>`_
`output_properties <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L381>`_
Output file for Properties
`output_pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L301>`_
`output_pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L401>`_
Output file for Pseudo
`output_selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L321>`_
`output_selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L421>`_
Output file for Selectors_full
`output_utils <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L341>`_
`output_singlerefmethod <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L441>`_
Output file for SingleRefMethod
`output_utils <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L461>`_
Output file for Utils

21
src/Integrals_Bielec/.gitignore vendored
View File

@ -1,13 +1,20 @@
#
# Do not modify this file. Add your ignored files to the gitignore
# (without the dot at the beginning) file.
#
# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py
IRPF90_temp
IRPF90_man
irpf90.make
tags
Makefile.depend
irpf90_entities
tags
irpf90.make
Makefile
Makefile.depend
build.ninja
.ninja_log
.ninja_deps
ezfio_interface.irp.f
Ezfio_files
MO_Basis
Utils
Pseudo
Bitmask
AO_Basis
Electrons
Nuclei

25
src/Integrals_Monoelec/.gitignore vendored
View File

@ -1,22 +1,21 @@
#
# Do not modify this file. Add your ignored files to the gitignore
# (without the dot at the beginning) file.
#
# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py
IRPF90_temp
IRPF90_man
irpf90.make
tags
Makefile.depend
irpf90_entities
tags
irpf90.make
Makefile
Makefile.depend
build.ninja
.ninja_log
.ninja_deps
Pseudo
AOs
MOs
Electrons
Utils
Nuclei
ezfio_interface.irp.f
Ezfio_files
MO_Basis
Utils
Pseudo
AO_Basis
Electrons
Nuclei
check_orthonormality
save_ortho_mos

27
src/MOGuess/.gitignore vendored
View File

@ -1,22 +1,21 @@
#
# Do not modify this file. Add your ignored files to the gitignore
# (without the dot at the beginning) file.
#
# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py
IRPF90_temp
IRPF90_man
irpf90.make
tags
Makefile.depend
irpf90_entities
tags
irpf90.make
Makefile
Makefile.depend
build.ninja
.ninja_log
.ninja_deps
Pseudo
Integrals_Monoelec
AOs
MOs
Electrons
Utils
Nuclei
ezfio_interface.irp.f
Ezfio_files
Integrals_Monoelec
MO_Basis
Utils
Pseudo
AO_Basis
Electrons
Nuclei
H_CORE_guess

18
src/MO_Basis/.gitignore vendored
View File

@ -1,13 +1,17 @@
#
# Do not modify this file. Add your ignored files to the gitignore
# (without the dot at the beginning) file.
#
# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py
IRPF90_temp
IRPF90_man
irpf90.make
tags
Makefile.depend
irpf90_entities
tags
irpf90.make
Makefile
Makefile.depend
build.ninja
.ninja_log
.ninja_deps
ezfio_interface.irp.f
Utils
Nuclei
AO_Basis
Electrons
Ezfio_files

5
src/MO_Basis/EZFIO.cfg
View File

@ -2,30 +2,25 @@
type: integer
doc: Total number of molecular orbitals and the size of the keys corresponding
interface: ezfio
ezfio_dir: mo_basis
[mo_coef]
type: double precision
doc: coefficient of the ith ao on the jth mo
interface: ezfio
size: (ao_basis.ao_num,mo_basis.mo_tot_num)
ezfio_dir: mo_basis
[mo_label]
type: character*(64)
doc: Label characterizing the MOS (local, canonical, natural, etc)
interface: ezfio
ezfio_dir: mo_basis
[mo_occ]
type: double precision
doc: MO occupation numbers
interface: ezfio
size: (mo_basis.mo_tot_num)
ezfio_dir: mo_basis
[ao_md5]
type: character*(32)
doc: Ao_md5
interface: ezfio
ezfio_dir: mo_basis

15
src/Nuclei/.gitignore vendored
View File

@ -1,13 +1,14 @@
#
# Do not modify this file. Add your ignored files to the gitignore
# (without the dot at the beginning) file.
#
# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py
IRPF90_temp
IRPF90_man
irpf90.make
tags
Makefile.depend
irpf90_entities
tags
irpf90.make
Makefile
Makefile.depend
build.ninja
.ninja_log
.ninja_deps
ezfio_interface.irp.f
Ezfio_files
Utils

16
src/Pseudo/.gitignore vendored
View File

@ -1,13 +1,15 @@
#
# Do not modify this file. Add your ignored files to the gitignore
# (without the dot at the beginning) file.
#
# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py
IRPF90_temp
IRPF90_man
irpf90.make
tags
Makefile.depend
irpf90_entities
tags
irpf90.make
Makefile
Makefile.depend
build.ninja
.ninja_log
.ninja_deps
ezfio_interface.irp.f
Nuclei
Ezfio_files
Utils

13
src/Utils/.gitignore vendored
View File

@ -1,13 +1,12 @@
#
# Do not modify this file. Add your ignored files to the gitignore
# (without the dot at the beginning) file.
#
# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py
IRPF90_temp
IRPF90_man
irpf90.make
tags
Makefile.depend
irpf90_entities
tags
irpf90.make
Makefile
Makefile.depend
build.ninja
.ninja_log
.ninja_deps
ezfio_interface.irp.f