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Code Issues Releases Wiki Activity

MRCC converges with tiny matrixes

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This commit is contained in:
Manu 2015-07-03 19:19:44 +02:00
parent fb1e97ce1a
commit 12e81de1c7
55 changed files with 334 additions and 252 deletions
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6
ocaml/.gitignore vendored
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@ -38,12 +38,12 @@ qp_print
qp_run
qp_set_ddci
qp_set_mo_class
Input_pseudo.ml
Input_integrals_bielec.ml
Input_hartree_fock.ml
Input_pseudo.ml
Input_perturbation.ml
Input_determinants.ml
Input_properties.ml
Input_determinants.ml
Input_hartree_fock.ml
qp_edit.ml
qp_edit
qp_edit.native

5
plugins/CAS_SD/.gitignore vendored
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@ -1,4 +1,4 @@
# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py
# Automatically created by /home/giner/quantum_package/scripts/module/module_handler.py
IRPF90_temp
IRPF90_man
irpf90_entities
@ -27,5 +27,6 @@ MOGuess
Nuclei
Hartree_Fock
Properties
cas_sd_selected
cas_sd_selected_no_skip
cas_sd
cas_sd_selected

6
plugins/CAS_SD/H_apply.irp.f
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@ -5,6 +5,12 @@ from generate_h_apply import *
s = H_apply("CAS_SD")
print s
s = H_apply("CAS_SD_selected_no_skip")
s.set_selection_pt2("epstein_nesbet_2x2")
s.unset_skip()
print s
s = H_apply("CAS_SD_selected")
s.set_selection_pt2("epstein_nesbet_2x2")
print s

37
plugins/CAS_SD/README.rst
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@ -13,56 +13,73 @@ Documentation
.. Do not edit this section. It was auto-generated from the
.. by the `update_README.py` script.
`full_ci <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/cas_sd_selected.irp.f#L1>`_
`full_ci <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/cas_sd_selected_no_skip.irp.f#L1>`_
Undocumented
`h_apply_cas_sd <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_16#L406>`_
`h_apply_cas_sd <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_22#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_cas_sd_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_16#L1>`_
`h_apply_cas_sd_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_22#L1>`_
Generate all double excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`h_apply_cas_sd_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_16#L263>`_
`h_apply_cas_sd_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_22#L263>`_
Generate all single excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`h_apply_cas_sd_pt2 <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_16#L1892>`_
`h_apply_cas_sd_pt2 <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_22#L2578>`_
Calls H_apply on the HF determinant and selects all connected single and double
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
`h_apply_cas_sd_pt2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_16#L1383>`_
`h_apply_cas_sd_pt2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_22#L2094>`_
Generate all double excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`h_apply_cas_sd_pt2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_16#L1701>`_
`h_apply_cas_sd_pt2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_22#L2397>`_
Generate all single excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`h_apply_cas_sd_selected <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_16#L1137>`_
`h_apply_cas_sd_selected <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_22#L1848>`_
Calls H_apply on the HF determinant and selects all connected single and double
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
`h_apply_cas_sd_selected_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_16#L594>`_
`h_apply_cas_sd_selected_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_22#L1330>`_
Generate all double excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`h_apply_cas_sd_selected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_16#L932>`_
`h_apply_cas_sd_selected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_22#L1653>`_
Generate all single excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`h_apply_cas_sd_selected_no_skip <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_22#L1112>`_
Calls H_apply on the HF determinant and selects all connected single and double
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
`h_apply_cas_sd_selected_no_skip_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_22#L594>`_
Generate all double excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`h_apply_cas_sd_selected_no_skip_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_22#L917>`_
Generate all single excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.

31
plugins/CAS_SD/cas_sd.irp.f
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@ -9,6 +9,7 @@ program full_ci
N_st = N_states
allocate (pt2(N_st), norm_pert(N_st),H_pert_diag(N_st))
character*(64) :: perturbation
PROVIDE N_det_cas
N_det_old = 0
pt2 = 1.d0
@ -52,7 +53,7 @@ program full_ci
print *, 'E = ', CI_energy
print *, 'E+PT2 = ', CI_energy+pt2
print *, '-----'
call ezfio_set_cas_sd_energy(CI_energy)
call ezfio_set_cas_sd_energy(CI_energy(1))
if (abort_all) then
exit
endif
@ -60,16 +61,34 @@ program full_ci
exit
endif
enddo
call diagonalize_CI
if(do_pt2_end)then
print*,'Last iteration only to compute the PT2'
threshold_selectors = 1.d0
threshold_generators = 0.999d0
call H_apply_CAS_SD_PT2(pt2, norm_pert, H_pert_diag, N_st)
print *, 'Final step'
print *, 'N_det = ', N_det
print *, 'N_states = ', N_states
print *, 'PT2 = ', pt2
print *, 'E = ', CI_energy
print *, 'E+PT2 = ', CI_energy+pt2
print *, '-----'
call ezfio_set_cas_sd_energy_pt2(CI_energy(1)+pt2(1))
endif
integer :: exc_max, degree_min
exc_max = 0
print *, 'CAS determinants : ', N_det_generators
do i=1,min(N_det_generators,10)
do k=i,N_det_generators
call get_excitation_degree(psi_det_generators(1,1,k),psi_det_generators(1,1,i),degree,N_int)
print *, 'CAS determinants : ', N_det_cas
do i=1,min(N_det_cas,10)
do k=i,N_det_cas
call get_excitation_degree(psi_cas(1,1,k),psi_cas(1,1,i),degree,N_int)
exc_max = max(exc_max,degree)
enddo
call debug_det(psi_det_generators(1,1,i),N_int)
call debug_det(psi_cas(1,1,i),N_int)
print *, ''
enddo
print *, 'Max excitation degree in the CAS :', exc_max

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2
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@ -1,4 +1,4 @@
# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py
# Automatically created by /home/giner/quantum_package/scripts/module/module_handler.py
IRPF90_temp
IRPF90_man
irpf90_entities

52
plugins/CISD/README.rst
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@ -47,126 +47,126 @@ Documentation
Undocumented
`h_apply_cisd_selection_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L6067>`_
`h_apply_cisd_selection_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L5867>`_
Calls H_apply on the HF determinant and selects all connected single and double
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
`h_apply_cisd_selection_delta_rho_one_point_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L5524>`_
`h_apply_cisd_selection_delta_rho_one_point_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L5349>`_
Generate all double excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`h_apply_cisd_selection_delta_rho_one_point_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L5862>`_
`h_apply_cisd_selection_delta_rho_one_point_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L5672>`_
Generate all single excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`h_apply_cisd_selection_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L6856>`_
`h_apply_cisd_selection_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/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/CISD/H_apply.irp.f_shell_10#L6313>`_
`h_apply_cisd_selection_dipole_moment_z_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L6113>`_
Generate all double excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`h_apply_cisd_selection_dipole_moment_z_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L6651>`_
`h_apply_cisd_selection_dipole_moment_z_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L6436>`_
Generate all single excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`h_apply_cisd_selection_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L1333>`_
`h_apply_cisd_selection_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/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_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L2122>`_
`h_apply_cisd_selection_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/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_epstein_nesbet_2x2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L1579>`_
`h_apply_cisd_selection_epstein_nesbet_2x2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L1529>`_
Generate all double excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`h_apply_cisd_selection_epstein_nesbet_2x2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L1917>`_
`h_apply_cisd_selection_epstein_nesbet_2x2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L1852>`_
Generate all single excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`h_apply_cisd_selection_epstein_nesbet_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L790>`_
`h_apply_cisd_selection_epstein_nesbet_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/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_epstein_nesbet_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L1128>`_
`h_apply_cisd_selection_epstein_nesbet_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/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_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L4489>`_
`h_apply_cisd_selection_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/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/CISD/H_apply.irp.f_shell_10#L3946>`_
`h_apply_cisd_selection_epstein_nesbet_sc2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L3821>`_
Generate all double excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`h_apply_cisd_selection_epstein_nesbet_sc2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L4284>`_
`h_apply_cisd_selection_epstein_nesbet_sc2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L4144>`_
Generate all single excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L3700>`_
`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L3575>`_
Calls H_apply on the HF determinant and selects all connected single and double
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L3157>`_
`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L3057>`_
Generate all double excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L3495>`_
`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L3380>`_
Generate all single excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`h_apply_cisd_selection_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L2911>`_
`h_apply_cisd_selection_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L2811>`_
Calls H_apply on the HF determinant and selects all connected single and double
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
`h_apply_cisd_selection_epstein_nesbet_sc2_projected_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L2368>`_
`h_apply_cisd_selection_epstein_nesbet_sc2_projected_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L2293>`_
Generate all double excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`h_apply_cisd_selection_epstein_nesbet_sc2_projected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L2706>`_
`h_apply_cisd_selection_epstein_nesbet_sc2_projected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L2616>`_
Generate all single excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`h_apply_cisd_selection_h_core <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L544>`_
`h_apply_cisd_selection_h_core <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/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.
@ -177,24 +177,24 @@ Documentation
Assume N_int is already provided.
`h_apply_cisd_selection_h_core_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L339>`_
`h_apply_cisd_selection_h_core_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/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.
`h_apply_cisd_selection_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L5278>`_
`h_apply_cisd_selection_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/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_moller_plesset_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L4735>`_
`h_apply_cisd_selection_moller_plesset_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/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_moller_plesset_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L5073>`_
`h_apply_cisd_selection_moller_plesset_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/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.

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@ -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/giner/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
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
Pseudo
Properties
Bitmask
AO_Basis
Electrons
CISD_selected
MOGuess
CISD
Nuclei
Hartree_Fock
Integrals_Bielec
cisd_sc2_selection

16
plugins/CISD_SC2_selected/README.rst
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@ -12,41 +12,41 @@ Documentation
Undocumented
`h_apply_pt2 <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_SC2_selected/H_apply.irp.f_shell_17#L1303>`_
`h_apply_pt2 <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_SC2_selected/H_apply.irp.f_shell_17#L1253>`_
Calls H_apply on the HF determinant and selects all connected single and double
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
`h_apply_pt2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_SC2_selected/H_apply.irp.f_shell_17#L792>`_
`h_apply_pt2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_SC2_selected/H_apply.irp.f_shell_17#L767>`_
Generate all double excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`h_apply_pt2_en_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_SC2_selected/H_apply.irp.f_shell_17#L2021>`_
`h_apply_pt2_en_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_SC2_selected/H_apply.irp.f_shell_17#L1946>`_
Calls H_apply on the HF determinant and selects all connected single and double
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
`h_apply_pt2_en_sc2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_SC2_selected/H_apply.irp.f_shell_17#L1510>`_
`h_apply_pt2_en_sc2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_SC2_selected/H_apply.irp.f_shell_17#L1460>`_
Generate all double excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`h_apply_pt2_en_sc2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_SC2_selected/H_apply.irp.f_shell_17#L1830>`_
`h_apply_pt2_en_sc2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_SC2_selected/H_apply.irp.f_shell_17#L1765>`_
Generate all single excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`h_apply_pt2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_SC2_selected/H_apply.irp.f_shell_17#L1112>`_
`h_apply_pt2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_SC2_selected/H_apply.irp.f_shell_17#L1072>`_
Generate all single excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`h_apply_sc2_selected <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_SC2_selected/H_apply.irp.f_shell_17#L546>`_
`h_apply_sc2_selected <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_SC2_selected/H_apply.irp.f_shell_17#L521>`_
Calls H_apply on the HF determinant and selects all connected single and double
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
@ -57,7 +57,7 @@ Documentation
Assume N_int is already provided.
`h_apply_sc2_selected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_SC2_selected/H_apply.irp.f_shell_17#L341>`_
`h_apply_sc2_selected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_SC2_selected/H_apply.irp.f_shell_17#L326>`_
Generate all single excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.

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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/giner/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
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
Pseudo
AO_Basis
Bitmask
SingleRefMethod
Electrons
MOGuess
CISD
Nuclei
Hartree_Fock
Properties
cisd_selection

52
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@ -12,126 +12,126 @@ Documentation
Undocumented
`h_apply_cisd_selection_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L6067>`_
`h_apply_cisd_selection_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L5867>`_
Calls H_apply on the HF determinant and selects all connected single and double
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
`h_apply_cisd_selection_delta_rho_one_point_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L5524>`_
`h_apply_cisd_selection_delta_rho_one_point_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L5349>`_
Generate all double excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`h_apply_cisd_selection_delta_rho_one_point_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L5862>`_
`h_apply_cisd_selection_delta_rho_one_point_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L5672>`_
Generate all single excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`h_apply_cisd_selection_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L6856>`_
`h_apply_cisd_selection_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L6631>`_
Calls H_apply on the HF determinant and selects all connected single and double
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
`h_apply_cisd_selection_dipole_moment_z_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L6313>`_
`h_apply_cisd_selection_dipole_moment_z_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L6113>`_
Generate all double excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`h_apply_cisd_selection_dipole_moment_z_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L6651>`_
`h_apply_cisd_selection_dipole_moment_z_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L6436>`_
Generate all single excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`h_apply_cisd_selection_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L1333>`_
`h_apply_cisd_selection_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/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_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L2122>`_
`h_apply_cisd_selection_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L2047>`_
Calls H_apply on the HF determinant and selects all connected single and double
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
`h_apply_cisd_selection_epstein_nesbet_2x2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L1579>`_
`h_apply_cisd_selection_epstein_nesbet_2x2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L1529>`_
Generate all double excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`h_apply_cisd_selection_epstein_nesbet_2x2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L1917>`_
`h_apply_cisd_selection_epstein_nesbet_2x2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L1852>`_
Generate all single excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`h_apply_cisd_selection_epstein_nesbet_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L790>`_
`h_apply_cisd_selection_epstein_nesbet_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L765>`_
Generate all double excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`h_apply_cisd_selection_epstein_nesbet_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L1128>`_
`h_apply_cisd_selection_epstein_nesbet_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L1088>`_
Generate all single excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`h_apply_cisd_selection_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L4489>`_
`h_apply_cisd_selection_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L4339>`_
Calls H_apply on the HF determinant and selects all connected single and double
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
`h_apply_cisd_selection_epstein_nesbet_sc2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L3946>`_
`h_apply_cisd_selection_epstein_nesbet_sc2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L3821>`_
Generate all double excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`h_apply_cisd_selection_epstein_nesbet_sc2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L4284>`_
`h_apply_cisd_selection_epstein_nesbet_sc2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L4144>`_
Generate all single excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L3700>`_
`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L3575>`_
Calls H_apply on the HF determinant and selects all connected single and double
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L3157>`_
`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L3057>`_
Generate all double excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L3495>`_
`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L3380>`_
Generate all single excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`h_apply_cisd_selection_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L2911>`_
`h_apply_cisd_selection_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L2811>`_
Calls H_apply on the HF determinant and selects all connected single and double
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
`h_apply_cisd_selection_epstein_nesbet_sc2_projected_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L2368>`_
`h_apply_cisd_selection_epstein_nesbet_sc2_projected_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L2293>`_
Generate all double excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`h_apply_cisd_selection_epstein_nesbet_sc2_projected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L2706>`_
`h_apply_cisd_selection_epstein_nesbet_sc2_projected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L2616>`_
Generate all single excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`h_apply_cisd_selection_h_core <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L544>`_
`h_apply_cisd_selection_h_core <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/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.
@ -142,24 +142,24 @@ Documentation
Assume N_int is already provided.
`h_apply_cisd_selection_h_core_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L339>`_
`h_apply_cisd_selection_h_core_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L324>`_
Generate all single excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`h_apply_cisd_selection_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L5278>`_
`h_apply_cisd_selection_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/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_moller_plesset_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L4735>`_
`h_apply_cisd_selection_moller_plesset_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L4585>`_
Generate all double excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`h_apply_cisd_selection_moller_plesset_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L5073>`_
`h_apply_cisd_selection_moller_plesset_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L4908>`_
Generate all single excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.

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# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py
# Automatically created by /home/giner/quantum_package/scripts/module/module_handler.py
IRPF90_temp
IRPF90_man
irpf90_entities

10
plugins/DDCI_selected/README.rst
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@ -12,24 +12,24 @@ Documentation
Undocumented
`h_apply_ddci_pt2 <http://github.com/LCPQ/quantum_package/tree/master/src/DDCI_selected/H_apply.irp.f_shell_15#L1341>`_
`h_apply_ddci_pt2 <http://github.com/LCPQ/quantum_package/tree/master/src/DDCI_selected/H_apply.irp.f_shell_15#L1267>`_
Calls H_apply on the HF determinant and selects all connected single and double
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
`h_apply_ddci_pt2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/DDCI_selected/H_apply.irp.f_shell_15#L811>`_
`h_apply_ddci_pt2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/DDCI_selected/H_apply.irp.f_shell_15#L774>`_
Generate all double excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`h_apply_ddci_pt2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/DDCI_selected/H_apply.irp.f_shell_15#L1143>`_
`h_apply_ddci_pt2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/DDCI_selected/H_apply.irp.f_shell_15#L1083>`_
Generate all single excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`h_apply_ddci_selection <http://github.com/LCPQ/quantum_package/tree/master/src/DDCI_selected/H_apply.irp.f_shell_15#L565>`_
`h_apply_ddci_selection <http://github.com/LCPQ/quantum_package/tree/master/src/DDCI_selected/H_apply.irp.f_shell_15#L528>`_
Calls H_apply on the HF determinant and selects all connected single and double
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
@ -40,7 +40,7 @@ Documentation
Assume N_int is already provided.
`h_apply_ddci_selection_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/DDCI_selected/H_apply.irp.f_shell_15#L353>`_
`h_apply_ddci_selection_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/DDCI_selected/H_apply.irp.f_shell_15#L330>`_
Generate all single excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.

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# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py
# Automatically created by /home/giner/quantum_package/scripts/module/module_handler.py
IRPF90_temp
IRPF90_man
irpf90_entities
@ -27,7 +27,7 @@ MOGuess
Nuclei
Hartree_Fock
Properties
var_pt2_ratio
target_pt2
full_ci
var_pt2_ratio
full_ci_no_skip

46
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@ -14,7 +14,7 @@ Documentation
Undocumented
`h_apply_fci <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L544>`_
`h_apply_fci <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#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.
@ -25,126 +25,126 @@ Documentation
Assume N_int is already provided.
`h_apply_fci_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L2812>`_
`h_apply_fci_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L2712>`_
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_fci_mono_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L2267>`_
`h_apply_fci_mono_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L2192>`_
Generate all double excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`h_apply_fci_mono_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L2605>`_
`h_apply_fci_mono_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L2515>`_
Generate all single excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`h_apply_fci_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L339>`_
`h_apply_fci_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L324>`_
Generate all single excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`h_apply_fci_no_skip <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L2049>`_
`h_apply_fci_no_skip <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L1974>`_
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_fci_no_skip_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L1506>`_
`h_apply_fci_no_skip_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L1456>`_
Generate all double excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`h_apply_fci_no_skip_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L1844>`_
`h_apply_fci_no_skip_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L1779>`_
Generate all single excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`h_apply_fci_pt2 <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L1299>`_
`h_apply_fci_pt2 <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L1249>`_
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_fci_pt2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L790>`_
`h_apply_fci_pt2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L765>`_
Generate all double excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`h_apply_fci_pt2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L1108>`_
`h_apply_fci_pt2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L1068>`_
Generate all single excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`h_apply_pt2_mono_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L4360>`_
`h_apply_pt2_mono_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L4210>`_
Calls H_apply on the HF determinant and selects all connected single and double
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
`h_apply_pt2_mono_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L3849>`_
`h_apply_pt2_mono_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L3724>`_
Generate all double excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`h_apply_pt2_mono_delta_rho_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L4167>`_
`h_apply_pt2_mono_delta_rho_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L4027>`_
Generate all single excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`h_apply_pt2_mono_di_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L5865>`_
`h_apply_pt2_mono_di_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L5665>`_
Calls H_apply on the HF determinant and selects all connected single and double
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
`h_apply_pt2_mono_di_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L5356>`_
`h_apply_pt2_mono_di_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L5181>`_
Generate all double excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`h_apply_pt2_mono_di_delta_rho_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L5674>`_
`h_apply_pt2_mono_di_delta_rho_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L5484>`_
Generate all single excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`h_apply_select_mono_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L3603>`_
`h_apply_select_mono_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L3478>`_
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_select_mono_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L3058>`_
`h_apply_select_mono_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L2958>`_
Generate all double excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`h_apply_select_mono_delta_rho_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L3396>`_
`h_apply_select_mono_delta_rho_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L3281>`_
Generate all single excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`h_apply_select_mono_di_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L5110>`_
`h_apply_select_mono_di_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L4935>`_
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_select_mono_di_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L4567>`_
`h_apply_select_mono_di_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L4417>`_
Generate all double excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`h_apply_select_mono_di_delta_rho_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L4905>`_
`h_apply_select_mono_di_delta_rho_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L4740>`_
Generate all single excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.

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@ -1,4 +1,4 @@
# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py
# Automatically created by /home/giner/quantum_package/scripts/module/module_handler.py
IRPF90_temp
IRPF90_man
irpf90_entities
@ -21,5 +21,5 @@ Electrons
MOGuess
Nuclei
Utils
Huckel_guess
SCF
Huckel_guess

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@ -1,4 +1,4 @@
# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py
# Automatically created by /home/giner/quantum_package/scripts/module/module_handler.py
IRPF90_temp
IRPF90_man
irpf90_entities

28
plugins/MRCC/README.rst
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@ -20,19 +20,19 @@ Documentation
.. Do not edit this section. It was auto-generated from the
.. by the `update_README.py` script.
`ci_eigenvectors_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L79>`_
`ci_eigenvectors_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L152>`_
Eigenvectors/values of the CI matrix
`ci_eigenvectors_s2_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L80>`_
`ci_eigenvectors_s2_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L153>`_
Eigenvectors/values of the CI matrix
`ci_electronic_energy_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L78>`_
`ci_electronic_energy_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L151>`_
Eigenvectors/values of the CI matrix
`ci_energy_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L145>`_
`ci_energy_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L218>`_
N_states lowest eigenvalues of the dressed CI matrix
@ -76,24 +76,24 @@ Documentation
Initial guess vectors are not necessarily orthonormal
`delta_ij <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L43>`_
`delta_ij <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L99>`_
Dressing matrix in N_det basis
`delta_ij_non_cas <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L34>`_
`delta_ij_non_cas <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L90>`_
Dressing matrix in SD basis
`diagonalize_ci_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L160>`_
`diagonalize_ci_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L233>`_
Replace the coefficients of the CI states by the coefficients of the
eigenstates of the CI matrix
`dressing_type <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L26>`_
`dressing_type <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L82>`_
[ Simple | MRCC ]
`find_triples_and_quadruples <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_dress.irp.f#L202>`_
`find_triples_and_quadruples <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_dress.irp.f#L206>`_
Undocumented
@ -131,7 +131,7 @@ Documentation
Assume N_int is already provided.
`h_matrix_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L63>`_
`h_matrix_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L136>`_
Dressed H with Delta_ij
@ -143,7 +143,11 @@ Documentation
H_jj : array of <j|H|j>
`lambda_mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L2>`_
`lambda_mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L1>`_
cm/<Psi_0|H|D_m>
`lambda_pert <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L2>`_
cm/<Psi_0|H|D_m>
@ -155,7 +159,7 @@ Documentation
Undocumented
`mrcc_dress_simple <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_dress.irp.f#L156>`_
`mrcc_dress_simple <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_dress.irp.f#L160>`_
Undocumented

8
plugins/MRCC/davidson.irp.f
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@ -35,7 +35,7 @@ subroutine davidson_diag_mrcc(dets_in,u_in,energies,dim_in,sze,N_st,Nint,iunit,i
allocate(H_jj(sze))
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP SHARED(sze,H_jj,N_det_cas,dets_in,Nint,istate,delta_ij,delta_ii,idx_cas) &
!$OMP SHARED(sze,H_jj,N_det_cas,dets_in,Nint,istate,delta_ii,idx_cas) &
!$OMP PRIVATE(i)
!$OMP DO SCHEDULE(guided)
do i=1,sze
@ -380,7 +380,7 @@ subroutine H_u_0_mrcc(v_0,u_0,H_jj,n,keys_tmp,Nint,istate)
ASSERT (Nint > 0)
ASSERT (Nint == N_int)
ASSERT (n>0)
PROVIDE ref_bitmask_energy delta_ij delta_ii
PROVIDE ref_bitmask_energy delta_ij
integer, parameter :: block_size = 157
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE(i,hij,j,k,idx,jj,ii,vt) &
@ -413,8 +413,8 @@ subroutine H_u_0_mrcc(v_0,u_0,H_jj,n,keys_tmp,Nint,istate)
i = idx_cas(ii)
do jj = 1, n_det_non_cas
j = idx_non_cas(jj)
vt (i) = vt (i) + delta_ij(j,i,istate)*u_0(j)
vt (j) = vt (j) + delta_ij(j,i,istate)*u_0(i)
vt (i) = vt (i) + delta_ij(ii,jj,istate)*u_0(j)
vt (j) = vt (j) + delta_ij(ii,jj,istate)*u_0(i)
enddo
enddo
!$OMP END DO

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23
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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/giner/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
AOs
MOs
Electrons
Utils
Nuclei
ezfio_interface.irp.f
Ezfio_files
MO_Basis
Utils
AO_Basis
Electrons
Nuclei
print_mo

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14
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# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py
# Automatically created by /home/giner/quantum_package/scripts/module/module_handler.py
IRPF90_temp
IRPF90_man
irpf90_entities
@ -20,11 +20,13 @@ AO_Basis
Electrons
Nuclei
Integrals_Bielec
guess_triplet
guess_singlet
truncate_wf
save_natorb
guess_doublet
program_initial_determinants
save_natorb
guess_singlet
guess_triplet
truncate_wf
save_for_casino
det_svd
guess_doublet
print_cas_energy
print_s2

42
src/Determinants/README.rst
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@ -213,7 +213,7 @@ Documentation
Build connection proxy between determinants
`det_num <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L248>`_
`det_num <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L116>`_
det_num
@ -241,7 +241,7 @@ Documentation
Computes <i|H|i>
`diagonalize_ci <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI.irp.f#L100>`_
`diagonalize_ci <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI.irp.f#L105>`_
Replace the coefficients of the CI states by the coefficients of the
eigenstates of the CI matrix
@ -401,6 +401,10 @@ Documentation
H matrix on the basis of the slater determinants defined by psi_det
`h_matrix_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L115>`_
Undocumented
`h_u_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1071>`_
Computes v_0 = H|u_0>
.br
@ -458,7 +462,7 @@ Documentation
determinants. idx_cas gives the indice of the CAS determinant in psi_det.
`idx_non_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L62>`_
`idx_non_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L65>`_
Set of determinants which are not part of the CAS, defined from the application
of the CAS bitmask on the determinants.
idx_non_cas gives the indice of the determinant in psi_det.
@ -529,7 +533,7 @@ Documentation
Max number of determinants in the wave function when you select for a given property
`n_det_non_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L63>`_
`n_det_non_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L66>`_
Set of determinants which are not part of the CAS, defined from the application
of the CAS bitmask on the determinants.
idx_non_cas gives the indice of the determinant in psi_det.
@ -605,6 +609,10 @@ Documentation
Undocumented
`print_psi_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/print_cas_energy.irp.f#L1>`_
Undocumented
`prog_save_casino <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/save_for_casino.irp.f#L266>`_
Undocumented
@ -627,12 +635,20 @@ Documentation
determinants. idx_cas gives the indice of the CAS determinant in psi_det.
`psi_cas_coef_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L47>`_
`psi_cas_coef_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L50>`_
CAS determinants sorted to accelerate the search of a random determinant in the wave
function.
`psi_cas_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L46>`_
`psi_cas_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L146>`_
Undocumented
`psi_cas_energy_diagonalized <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L128>`_
Undocumented
`psi_cas_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L49>`_
CAS determinants sorted to accelerate the search of a random determinant in the wave
function.
@ -642,6 +658,10 @@ Documentation
is empty
`psi_coef_cas_diagonalized <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L127>`_
Undocumented
`psi_coef_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L302>`_
Wave function sorted by determinants contribution to the norm (state-averaged)
@ -710,24 +730,24 @@ Documentation
the research of connected determinants.
`psi_non_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L60>`_
`psi_non_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L63>`_
Set of determinants which are not part of the CAS, defined from the application
of the CAS bitmask on the determinants.
idx_non_cas gives the indice of the determinant in psi_det.
`psi_non_cas_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L61>`_
`psi_non_cas_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L64>`_
Set of determinants which are not part of the CAS, defined from the application
of the CAS bitmask on the determinants.
idx_non_cas gives the indice of the determinant in psi_det.
`psi_non_cas_coef_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L100>`_
`psi_non_cas_coef_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L103>`_
CAS determinants sorted to accelerate the search of a random determinant in the wave
function.
`psi_non_cas_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L99>`_
`psi_non_cas_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L102>`_
CAS determinants sorted to accelerate the search of a random determinant in the wave
function.
@ -799,7 +819,7 @@ Documentation
Undocumented
`s2_eig <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L116>`_
`s2_eig <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L248>`_
Force the wave function to be an eigenfunction of S^2

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64
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@ -42,91 +42,107 @@ Documentation
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_cisd <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L61>`_
Output file for CISD
`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_cisd_sc2_selected <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L81>`_
Output file for CISD_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_cisd_selected <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L101>`_
Output file for CISD_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#L121>`_
`output_ddci_selected <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L121>`_
Output file for DDCI_selected
`output_determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L141>`_
Output file for Determinants
`output_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L141>`_
`output_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L161>`_
Output file for Electrons
`output_ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L161>`_
`output_ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L181>`_
Output file for Ezfio_files
`output_generators_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L181>`_
`output_full_ci <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L201>`_
Output file for Full_CI
`output_generators_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L221>`_
Output file for Generators_CAS
`output_generators_full <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L201>`_
`output_generators_full <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L241>`_
Output file for Generators_full
`output_hartree_fock <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L221>`_
`output_hartree_fock <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L261>`_
Output file for Hartree_Fock
`output_integrals_bielec <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L241>`_
`output_integrals_bielec <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L281>`_
Output file for Integrals_Bielec
`output_integrals_monoelec <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L261>`_
`output_integrals_monoelec <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L301>`_
Output file for Integrals_Monoelec
`output_mo_basis <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L281>`_
`output_loc_cele <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L321>`_
Output file for loc_cele
`output_mo_basis <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L341>`_
Output file for MO_Basis
`output_moguess <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L301>`_
`output_moguess <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L361>`_
Output file for MOGuess
`output_mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L321>`_
`output_molden <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L381>`_
Output file for Molden
`output_mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L401>`_
Output file for MRCC
`output_nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L341>`_
`output_nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L421>`_
Output file for Nuclei
`output_perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L361>`_
`output_perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L441>`_
Output file for Perturbation
`output_properties <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L381>`_
`output_properties <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L461>`_
Output file for Properties
`output_pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L401>`_
`output_pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L481>`_
Output file for Pseudo
`output_selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L421>`_
`output_selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L501>`_
Output file for Selectors_full
`output_singlerefmethod <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L441>`_
`output_singlerefmethod <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L521>`_
Output file for SingleRefMethod
`output_utils <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L461>`_
`output_utils <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L541>`_
Output file for Utils

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@ -1,4 +1,4 @@
# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py
# Automatically created by /home/giner/quantum_package/scripts/module/module_handler.py
IRPF90_temp
IRPF90_man
irpf90_entities
@ -17,5 +17,5 @@ Pseudo
AO_Basis
Electrons
Nuclei
check_orthonormality
save_ortho_mos
check_orthonormality

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@ -1,4 +1,4 @@
# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py
# Automatically created by /home/giner/quantum_package/scripts/module/module_handler.py
IRPF90_temp
IRPF90_man
irpf90_entities

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@ -27,7 +27,7 @@ Documentation
Array of the name of element, sorted by nuclear charge (integer)
`nucl_charge <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/ezfio_interface.irp.f#L24>`_
`nucl_charge <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/ezfio_interface.irp.f#L28>`_
Nuclear charges
@ -69,11 +69,11 @@ Documentation
nucl_dist_vec : Nucleus-nucleus distances vectors
`nucl_label <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/ezfio_interface.irp.f#L6>`_
`nucl_label <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/ezfio_interface.irp.f#L50>`_
Nuclear labels
`nucl_num <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/ezfio_interface.irp.f#L46>`_
`nucl_num <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/ezfio_interface.irp.f#L6>`_
Number of nuclei

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@ -26,7 +26,7 @@ Documentation
test
`pseudo_dz_kl <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo/ezfio_interface.irp.f#L94>`_
`pseudo_dz_kl <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo/ezfio_interface.irp.f#L226>`_
test
@ -42,7 +42,7 @@ Documentation
test
`pseudo_kmax <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo/ezfio_interface.irp.f#L72>`_
`pseudo_kmax <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo/ezfio_interface.irp.f#L94>`_
test
@ -50,7 +50,7 @@ Documentation
test
`pseudo_n_k <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo/ezfio_interface.irp.f#L226>`_
`pseudo_n_k <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo/ezfio_interface.irp.f#L72>`_
test

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@ -431,7 +431,7 @@ Documentation
.br
`lapack_diag_s2 <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L310>`_
`lapack_diag_s2 <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L313>`_
Diagonalize matrix H
.br
H is untouched between input and ouptut
@ -453,7 +453,7 @@ Documentation
.br
`lapack_partial_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L376>`_
`lapack_partial_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L379>`_
Diagonalize matrix H
.br
H is untouched between input and ouptut
@ -597,7 +597,7 @@ Documentation
to be in integer*8 format
`set_zero_extra_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L433>`_
`set_zero_extra_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L436>`_
Undocumented

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