mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-22 20:35:19 +01:00
Merge pull request #84 from TApplencourt/master
Remove last shell script and update .gitignore
This commit is contained in:
Thomas Applencourt
commit
e883bae24e
15
.gitignore
vendored
15
.gitignore
vendored
@ -1,15 +1,8 @@
|
||||
quantum_package.rc
|
||||
EZFIO/
|
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irpf90/
|
||||
EMSL_Basis/
|
||||
ninja/
|
||||
bin/
|
||||
*.log
|
||||
quantum_package_static.tar.gz
|
||||
resultsFile
|
||||
opam_installer.sh
|
||||
*.mod
|
||||
*.p
|
||||
build.ninja
|
||||
.ninja_log
|
||||
.ninja_deps
|
||||
.ninja_deps
|
||||
bin/
|
||||
lib/
|
||||
config/qp_create_ninja.pickle
|
||||
10
install/.gitignore
vendored
Normal file
10
install/.gitignore
vendored
Normal file
@ -0,0 +1,10 @@
|
||||
config/qp_create_ninja.pickle
|
||||
Downloads
|
||||
_build
|
||||
docopt
|
||||
emsl
|
||||
EZFIO
|
||||
irpf90
|
||||
resultsFile
|
||||
zlib
|
||||
build.ninja
|
||||
41
plugins/CAS_SD/.gitignore
vendored
41
plugins/CAS_SD/.gitignore
vendored
@ -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
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cas_sd
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cas_sd
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Binary file not shown.
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Before Width: | Height: | Size: 101 KiB After Width: | Height: | Size: 104 KiB |
43
plugins/CID/.gitignore
vendored
43
plugins/CID/.gitignore
vendored
@ -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
|
||||
cid_lapack
|
||||
@ -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
|
||||
|
||||
|
||||
@ -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.
|
||||
|
||||
@ -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)
|
||||
|
||||
@ -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)
|
||||
|
||||
Binary file not shown.
|
Before Width: | Height: | Size: 88 KiB After Width: | Height: | Size: 91 KiB |
53
plugins/CID_SC2_selected/.gitignore
vendored
53
plugins/CID_SC2_selected/.gitignore
vendored
@ -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
|
||||
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||||
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|
||||
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||||
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|
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vendored
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vendored
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|
||||
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||||
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|
||||
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|
||||
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# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py
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Makefile
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@ -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
|
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||||
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|
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||||
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Makefile
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irpf90.make
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Makefile
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Selectors_full
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ezfio_interface.irp.f
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cisd
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vendored
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#
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# Do not modify this file. Add your ignored files to the gitignore
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||||
# (without the dot at the beginning) file.
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#
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# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py
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IRPF90_temp
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Makefile.depend
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irpf90_entities
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tags
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irpf90.make
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Makefile
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Makefile.depend
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Pseudo
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Determinants
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vendored
35
plugins/FCIdump/.gitignore
vendored
@ -1,25 +1,24 @@
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||||
#
|
||||
# Do not modify this file. Add your ignored files to the gitignore
|
||||
# (without the dot at the beginning) file.
|
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#
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||||
# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py
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IRPF90_temp
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Makefile.depend
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irpf90_entities
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irpf90.make
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plugins/Full_CI/.gitignore
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41
plugins/Full_CI/.gitignore
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@ -1,34 +1,33 @@
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||||
#
|
||||
# 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
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24
plugins/Generators_CAS/.gitignore
vendored
24
plugins/Generators_CAS/.gitignore
vendored
@ -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
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|
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plugins/Generators_full/.gitignore
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26
plugins/Generators_full/.gitignore
vendored
@ -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
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35
plugins/Hartree_Fock/.gitignore
vendored
35
plugins/Hartree_Fock/.gitignore
vendored
@ -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
|
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IRPF90_temp
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|
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|
||||
SCF
|
||||
41
plugins/MP2/.gitignore
vendored
41
plugins/MP2/.gitignore
vendored
@ -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
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plugins/MRCC/.gitignore
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41
plugins/MRCC/.gitignore
vendored
@ -1,31 +1,30 @@
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||||
#
|
||||
# Do not modify this file. Add your ignored files to the gitignore
|
||||
# (without the dot at the beginning) file.
|
||||
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|
||||
# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py
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MO_Basis
|
||||
Selectors_full
|
||||
Integrals_Bielec
|
||||
Pseudo
|
||||
Generators_full
|
||||
Bitmask
|
||||
AO_Basis
|
||||
Electrons
|
||||
MOGuess
|
||||
Ezfio_files
|
||||
mrcc
|
||||
Nuclei
|
||||
Hartree_Fock
|
||||
Properties
|
||||
mrcc
|
||||
Binary file not shown.
|
Before Width: | Height: | Size: 100 KiB After Width: | Height: | Size: 104 KiB |
27
plugins/Perturbation/.gitignore
vendored
27
plugins/Perturbation/.gitignore
vendored
@ -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
24
plugins/Properties/.gitignore
vendored
@ -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
26
plugins/Selectors_full/.gitignore
vendored
@ -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
20
plugins/SingleRefMethod/.gitignore
vendored
@ -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
|
||||
Binary file not shown.
|
Before Width: | Height: | Size: 34 KiB After Width: | Height: | Size: 36 KiB |
@ -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))
|
||||
|
||||
@ -133,7 +133,7 @@ def get_type_dict():
|
||||
fancy_type['bool'] = Type(None, "bool", "logical")
|
||||
|
||||
fancy_type['character*(32)'] = Type(None, "string", "character*(32)")
|
||||
fancy_type['character*(64)'] = Type(None, "string", "character*(68)")
|
||||
fancy_type['character*(64)'] = Type(None, "string", "character*(64)")
|
||||
fancy_type['character*(256)'] = Type(None, "string", "character*(256)")
|
||||
|
||||
# ~#~#~#~#~#~#~#~ #
|
||||
|
||||
@ -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
|
||||
|
||||
@ -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
|
||||
if arguments["clean"]:
|
||||
for f in l_dir:
|
||||
try:
|
||||
shutil.rmtree(os.path.join(module_abs, f))
|
||||
except:
|
||||
pass
|
||||
|
||||
for f in ['IRPF90_temp', 'IRPF90_man']:
|
||||
try:
|
||||
shutil.rmtree(os.path.join(module_abs, f))
|
||||
except:
|
||||
pass
|
||||
for symlink in l_symlink:
|
||||
try:
|
||||
os.unlink(os.path.join(module_abs, symlink))
|
||||
except:
|
||||
pass
|
||||
|
||||
for symlink in m.l_descendant_unique([module]):
|
||||
try:
|
||||
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))
|
||||
|
||||
@ -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)
|
||||
|
||||
@ -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
27
src/.gitignore
vendored
@ -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
16
src/AO_Basis/.gitignore
vendored
@ -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
19
src/Bitmask/.gitignore
vendored
@ -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
|
||||
36
src/Determinants/.gitignore
vendored
36
src/Determinants/.gitignore
vendored
@ -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
|
||||
guess_doublet
|
||||
@ -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]
|
||||
|
||||
@ -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
14
src/Electrons/.gitignore
vendored
@ -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
13
src/Ezfio_files/.gitignore
vendored
@ -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
|
||||
@ -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
21
src/Integrals_Bielec/.gitignore
vendored
@ -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
|
||||
27
src/Integrals_Monoelec/.gitignore
vendored
27
src/Integrals_Monoelec/.gitignore
vendored
@ -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
|
||||
save_ortho_mos
|
||||
29
src/MOGuess/.gitignore
vendored
29
src/MOGuess/.gitignore
vendored
@ -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
|
||||
H_CORE_guess
|
||||
Integrals_Monoelec
|
||||
MO_Basis
|
||||
Utils
|
||||
Pseudo
|
||||
AO_Basis
|
||||
Electrons
|
||||
Nuclei
|
||||
H_CORE_guess
|
||||
18
src/MO_Basis/.gitignore
vendored
18
src/MO_Basis/.gitignore
vendored
@ -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
|
||||
@ -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
|
||||
interface: ezfio
|
||||
15
src/Nuclei/.gitignore
vendored
15
src/Nuclei/.gitignore
vendored
@ -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
16
src/Pseudo/.gitignore
vendored
@ -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
13
src/Utils/.gitignore
vendored
@ -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
|
||||
Loading…
Reference in New Issue
Block a user