Merge branch 'master' of https://github.com/eginer/quantum_package into eginer-master
Conflicts: ocaml/.gitignore plugins/CAS_SD/.gitignore plugins/CAS_SD/README.rst plugins/Full_CI/.gitignore plugins/Full_CI/README.rst plugins/Hartree_Fock/.gitignore plugins/MRCC/.gitignore plugins/MRCC/README.rst plugins/MRCC/mrcc_utils.irp.f plugins/Molden/.gitignore plugins/Molden/tree_dependency.png src/Determinants/.gitignore src/Determinants/README.rst src/Ezfio_files/README.rst src/Integrals_Monoelec/.gitignore src/MOGuess/.gitignore
1
plugins/CAS_SD/.gitignore
vendored
@ -26,5 +26,6 @@ MOGuess
|
|||||||
Nuclei
|
Nuclei
|
||||||
Hartree_Fock
|
Hartree_Fock
|
||||||
Properties
|
Properties
|
||||||
|
cas_sd_selected_no_skip
|
||||||
cas_sd
|
cas_sd
|
||||||
cas_sd_selected
|
cas_sd_selected
|
@ -5,6 +5,12 @@ from generate_h_apply import *
|
|||||||
s = H_apply("CAS_SD")
|
s = H_apply("CAS_SD")
|
||||||
print s
|
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 = H_apply("CAS_SD_selected")
|
||||||
s.set_selection_pt2("epstein_nesbet_2x2")
|
s.set_selection_pt2("epstein_nesbet_2x2")
|
||||||
print s
|
print s
|
||||||
|
@ -13,7 +13,7 @@ Documentation
|
|||||||
.. Do not edit this section. It was auto-generated from the
|
.. Do not edit this section. It was auto-generated from the
|
||||||
.. by the `update_README.py` script.
|
.. by the `update_README.py` script.
|
||||||
|
|
||||||
`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
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
@ -22,7 +22,7 @@ Documentation
|
|||||||
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_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
|
Generate all double excitations of key_in using the bit masks of holes and
|
||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
@ -67,6 +67,23 @@ Documentation
|
|||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
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.
|
||||||
|
|
||||||
Needed Modules
|
Needed Modules
|
||||||
==============
|
==============
|
||||||
|
|
||||||
|
@ -9,6 +9,7 @@ program full_ci
|
|||||||
N_st = N_states
|
N_st = N_states
|
||||||
allocate (pt2(N_st), norm_pert(N_st),H_pert_diag(N_st))
|
allocate (pt2(N_st), norm_pert(N_st),H_pert_diag(N_st))
|
||||||
character*(64) :: perturbation
|
character*(64) :: perturbation
|
||||||
|
PROVIDE N_det_cas
|
||||||
|
|
||||||
N_det_old = 0
|
N_det_old = 0
|
||||||
pt2 = 1.d0
|
pt2 = 1.d0
|
||||||
@ -52,7 +53,7 @@ program full_ci
|
|||||||
print *, 'E = ', CI_energy
|
print *, 'E = ', CI_energy
|
||||||
print *, 'E+PT2 = ', CI_energy+pt2
|
print *, 'E+PT2 = ', CI_energy+pt2
|
||||||
print *, '-----'
|
print *, '-----'
|
||||||
call ezfio_set_cas_sd_energy(CI_energy)
|
call ezfio_set_cas_sd_energy(CI_energy(1))
|
||||||
if (abort_all) then
|
if (abort_all) then
|
||||||
exit
|
exit
|
||||||
endif
|
endif
|
||||||
@ -60,16 +61,34 @@ program full_ci
|
|||||||
exit
|
exit
|
||||||
endif
|
endif
|
||||||
enddo
|
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
|
integer :: exc_max, degree_min
|
||||||
exc_max = 0
|
exc_max = 0
|
||||||
print *, 'CAS determinants : ', N_det_generators
|
print *, 'CAS determinants : ', N_det_cas
|
||||||
do i=1,min(N_det_generators,10)
|
do i=1,min(N_det_cas,10)
|
||||||
do k=i,N_det_generators
|
do k=i,N_det_cas
|
||||||
call get_excitation_degree(psi_det_generators(1,1,k),psi_det_generators(1,1,i),degree,N_int)
|
call get_excitation_degree(psi_cas(1,1,k),psi_cas(1,1,i),degree,N_int)
|
||||||
exc_max = max(exc_max,degree)
|
exc_max = max(exc_max,degree)
|
||||||
enddo
|
enddo
|
||||||
call debug_det(psi_det_generators(1,1,i),N_int)
|
call debug_det(psi_cas(1,1,i),N_int)
|
||||||
print *, ''
|
print *, ''
|
||||||
enddo
|
enddo
|
||||||
print *, 'Max excitation degree in the CAS :', exc_max
|
print *, 'Max excitation degree in the CAS :', exc_max
|
||||||
|
Before Width: | Height: | Size: 104 KiB After Width: | Height: | Size: 111 KiB |
2
plugins/CISD/.gitignore
vendored
@ -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_temp
|
||||||
IRPF90_man
|
IRPF90_man
|
||||||
irpf90_entities
|
irpf90_entities
|
||||||
|
@ -47,126 +47,126 @@ Documentation
|
|||||||
Undocumented
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cisd_selection_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#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
|
Calls H_apply on the HF determinant and selects all connected single and double
|
||||||
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cisd_selection_delta_rho_one_point_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#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
|
Generate all double excitations of key_in using the bit masks of holes and
|
||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cisd_selection_delta_rho_one_point_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#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
|
Generate all single excitations of key_in using the bit masks of holes and
|
||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cisd_selection_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#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
|
Calls H_apply on the HF determinant and selects all connected single and double
|
||||||
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cisd_selection_dipole_moment_z_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#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
|
Generate all double excitations of key_in using the bit masks of holes and
|
||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cisd_selection_dipole_moment_z_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#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
|
Generate all single excitations of key_in using the bit masks of holes and
|
||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cisd_selection_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#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
|
Calls H_apply on the HF determinant and selects all connected single and double
|
||||||
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cisd_selection_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#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
|
Calls H_apply on the HF determinant and selects all connected single and double
|
||||||
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cisd_selection_epstein_nesbet_2x2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#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
|
Generate all double excitations of key_in using the bit masks of holes and
|
||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cisd_selection_epstein_nesbet_2x2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#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
|
Generate all single excitations of key_in using the bit masks of holes and
|
||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cisd_selection_epstein_nesbet_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#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
|
Generate all double excitations of key_in using the bit masks of holes and
|
||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cisd_selection_epstein_nesbet_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#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
|
Generate all single excitations of key_in using the bit masks of holes and
|
||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cisd_selection_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#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
|
Calls H_apply on the HF determinant and selects all connected single and double
|
||||||
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cisd_selection_epstein_nesbet_sc2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#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
|
Generate all double excitations of key_in using the bit masks of holes and
|
||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cisd_selection_epstein_nesbet_sc2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#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
|
Generate all single excitations of key_in using the bit masks of holes and
|
||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#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
|
Calls H_apply on the HF determinant and selects all connected single and double
|
||||||
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#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
|
Generate all double excitations of key_in using the bit masks of holes and
|
||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#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
|
Generate all single excitations of key_in using the bit masks of holes and
|
||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cisd_selection_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#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
|
Calls H_apply on the HF determinant and selects all connected single and double
|
||||||
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cisd_selection_epstein_nesbet_sc2_projected_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#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
|
Generate all double excitations of key_in using the bit masks of holes and
|
||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cisd_selection_epstein_nesbet_sc2_projected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#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
|
Generate all single excitations of key_in using the bit masks of holes and
|
||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cisd_selection_h_core <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#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
|
Calls H_apply on the HF determinant and selects all connected single and double
|
||||||
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||||
|
|
||||||
@ -177,24 +177,24 @@ Documentation
|
|||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cisd_selection_h_core_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#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
|
Generate all single excitations of key_in using the bit masks of holes and
|
||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cisd_selection_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#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
|
Calls H_apply on the HF determinant and selects all connected single and double
|
||||||
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cisd_selection_moller_plesset_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#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
|
Generate all double excitations of key_in using the bit masks of holes and
|
||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cisd_selection_moller_plesset_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#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
|
Generate all single excitations of key_in using the bit masks of holes and
|
||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
Before Width: | Height: | Size: 92 KiB After Width: | Height: | Size: 96 KiB |
49
plugins/CISD_SC2_selected/.gitignore
vendored
@ -1,33 +1,32 @@
|
|||||||
#
|
# Automatically created by /home/giner/quantum_package/scripts/module/module_handler.py
|
||||||
# Do not modify this file. Add your ignored files to the gitignore
|
|
||||||
# (without the dot at the beginning) file.
|
|
||||||
#
|
|
||||||
IRPF90_temp
|
IRPF90_temp
|
||||||
IRPF90_man
|
IRPF90_man
|
||||||
irpf90.make
|
|
||||||
tags
|
|
||||||
Makefile.depend
|
|
||||||
irpf90_entities
|
irpf90_entities
|
||||||
|
tags
|
||||||
|
irpf90.make
|
||||||
|
Makefile
|
||||||
|
Makefile.depend
|
||||||
build.ninja
|
build.ninja
|
||||||
.ninja_log
|
.ninja_log
|
||||||
.ninja_deps
|
.ninja_deps
|
||||||
Pseudo
|
ezfio_interface.irp.f
|
||||||
Integrals_Monoelec
|
|
||||||
Bitmask
|
|
||||||
Integrals_Bielec
|
|
||||||
CISD_selected
|
|
||||||
AOs
|
|
||||||
Selectors_full
|
|
||||||
MOs
|
|
||||||
Hartree_Fock
|
|
||||||
Perturbation
|
|
||||||
CISD
|
|
||||||
Determinants
|
|
||||||
Electrons
|
|
||||||
Utils
|
|
||||||
Properties
|
|
||||||
Nuclei
|
|
||||||
MOGuess
|
|
||||||
SingleRefMethod
|
|
||||||
Ezfio_files
|
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
|
cisd_sc2_selection
|
@ -12,41 +12,41 @@ Documentation
|
|||||||
Undocumented
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
`h_apply_pt2 <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_SC2_selected/H_apply.irp.f_shell_17#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
|
Calls H_apply on the HF determinant and selects all connected single and double
|
||||||
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_pt2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_SC2_selected/H_apply.irp.f_shell_17#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
|
Generate all double excitations of key_in using the bit masks of holes and
|
||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_pt2_en_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_SC2_selected/H_apply.irp.f_shell_17#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
|
Calls H_apply on the HF determinant and selects all connected single and double
|
||||||
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_pt2_en_sc2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_SC2_selected/H_apply.irp.f_shell_17#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
|
Generate all double excitations of key_in using the bit masks of holes and
|
||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_pt2_en_sc2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_SC2_selected/H_apply.irp.f_shell_17#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
|
Generate all single excitations of key_in using the bit masks of holes and
|
||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_pt2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_SC2_selected/H_apply.irp.f_shell_17#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
|
Generate all single excitations of key_in using the bit masks of holes and
|
||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_sc2_selected <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_SC2_selected/H_apply.irp.f_shell_17#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
|
Calls H_apply on the HF determinant and selects all connected single and double
|
||||||
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||||
|
|
||||||
@ -57,7 +57,7 @@ Documentation
|
|||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_sc2_selected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_SC2_selected/H_apply.irp.f_shell_17#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
|
Generate all single excitations of key_in using the bit masks of holes and
|
||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
Before Width: | Height: | Size: 113 KiB After Width: | Height: | Size: 123 KiB |
47
plugins/CISD_selected/.gitignore
vendored
@ -1,32 +1,31 @@
|
|||||||
#
|
# Automatically created by /home/giner/quantum_package/scripts/module/module_handler.py
|
||||||
# Do not modify this file. Add your ignored files to the gitignore
|
|
||||||
# (without the dot at the beginning) file.
|
|
||||||
#
|
|
||||||
IRPF90_temp
|
IRPF90_temp
|
||||||
IRPF90_man
|
IRPF90_man
|
||||||
irpf90.make
|
|
||||||
tags
|
|
||||||
Makefile.depend
|
|
||||||
irpf90_entities
|
irpf90_entities
|
||||||
|
tags
|
||||||
|
irpf90.make
|
||||||
|
Makefile
|
||||||
|
Makefile.depend
|
||||||
build.ninja
|
build.ninja
|
||||||
.ninja_log
|
.ninja_log
|
||||||
.ninja_deps
|
.ninja_deps
|
||||||
Pseudo
|
ezfio_interface.irp.f
|
||||||
Integrals_Monoelec
|
|
||||||
Bitmask
|
|
||||||
Integrals_Bielec
|
|
||||||
AOs
|
|
||||||
Selectors_full
|
|
||||||
MOs
|
|
||||||
Hartree_Fock
|
|
||||||
Perturbation
|
|
||||||
CISD
|
|
||||||
Determinants
|
|
||||||
Electrons
|
|
||||||
Utils
|
|
||||||
Properties
|
|
||||||
Nuclei
|
|
||||||
MOGuess
|
|
||||||
SingleRefMethod
|
|
||||||
Ezfio_files
|
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
|
cisd_selection
|
@ -12,126 +12,126 @@ Documentation
|
|||||||
Undocumented
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cisd_selection_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#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
|
Calls H_apply on the HF determinant and selects all connected single and double
|
||||||
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cisd_selection_delta_rho_one_point_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#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
|
Generate all double excitations of key_in using the bit masks of holes and
|
||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cisd_selection_delta_rho_one_point_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#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
|
Generate all single excitations of key_in using the bit masks of holes and
|
||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cisd_selection_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#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
|
Calls H_apply on the HF determinant and selects all connected single and double
|
||||||
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cisd_selection_dipole_moment_z_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#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
|
Generate all double excitations of key_in using the bit masks of holes and
|
||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cisd_selection_dipole_moment_z_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#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
|
Generate all single excitations of key_in using the bit masks of holes and
|
||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cisd_selection_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#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
|
Calls H_apply on the HF determinant and selects all connected single and double
|
||||||
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cisd_selection_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#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
|
Calls H_apply on the HF determinant and selects all connected single and double
|
||||||
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cisd_selection_epstein_nesbet_2x2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#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
|
Generate all double excitations of key_in using the bit masks of holes and
|
||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cisd_selection_epstein_nesbet_2x2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#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
|
Generate all single excitations of key_in using the bit masks of holes and
|
||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cisd_selection_epstein_nesbet_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#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
|
Generate all double excitations of key_in using the bit masks of holes and
|
||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cisd_selection_epstein_nesbet_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#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
|
Generate all single excitations of key_in using the bit masks of holes and
|
||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cisd_selection_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#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
|
Calls H_apply on the HF determinant and selects all connected single and double
|
||||||
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cisd_selection_epstein_nesbet_sc2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#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
|
Generate all double excitations of key_in using the bit masks of holes and
|
||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cisd_selection_epstein_nesbet_sc2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#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
|
Generate all single excitations of key_in using the bit masks of holes and
|
||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#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
|
Calls H_apply on the HF determinant and selects all connected single and double
|
||||||
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#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
|
Generate all double excitations of key_in using the bit masks of holes and
|
||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#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
|
Generate all single excitations of key_in using the bit masks of holes and
|
||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cisd_selection_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#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
|
Calls H_apply on the HF determinant and selects all connected single and double
|
||||||
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cisd_selection_epstein_nesbet_sc2_projected_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#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
|
Generate all double excitations of key_in using the bit masks of holes and
|
||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cisd_selection_epstein_nesbet_sc2_projected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#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
|
Generate all single excitations of key_in using the bit masks of holes and
|
||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cisd_selection_h_core <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#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
|
Calls H_apply on the HF determinant and selects all connected single and double
|
||||||
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||||
|
|
||||||
@ -142,24 +142,24 @@ Documentation
|
|||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cisd_selection_h_core_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#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
|
Generate all single excitations of key_in using the bit masks of holes and
|
||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cisd_selection_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#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
|
Calls H_apply on the HF determinant and selects all connected single and double
|
||||||
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cisd_selection_moller_plesset_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#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
|
Generate all double excitations of key_in using the bit masks of holes and
|
||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cisd_selection_moller_plesset_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#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
|
Generate all single excitations of key_in using the bit masks of holes and
|
||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
Before Width: | Height: | Size: 106 KiB After Width: | Height: | Size: 116 KiB |
2
plugins/DDCI_selected/.gitignore
vendored
@ -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_temp
|
||||||
IRPF90_man
|
IRPF90_man
|
||||||
irpf90_entities
|
irpf90_entities
|
||||||
|
@ -12,24 +12,24 @@ Documentation
|
|||||||
Undocumented
|
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
|
Calls H_apply on the HF determinant and selects all connected single and double
|
||||||
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_ddci_pt2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/DDCI_selected/H_apply.irp.f_shell_15#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
|
Generate all double excitations of key_in using the bit masks of holes and
|
||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_ddci_pt2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/DDCI_selected/H_apply.irp.f_shell_15#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
|
Generate all single excitations of key_in using the bit masks of holes and
|
||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_ddci_selection <http://github.com/LCPQ/quantum_package/tree/master/src/DDCI_selected/H_apply.irp.f_shell_15#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
|
Calls H_apply on the HF determinant and selects all connected single and double
|
||||||
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||||
|
|
||||||
@ -40,7 +40,7 @@ Documentation
|
|||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_ddci_selection_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/DDCI_selected/H_apply.irp.f_shell_15#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
|
Generate all single excitations of key_in using the bit masks of holes and
|
||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
Before Width: | Height: | Size: 105 KiB After Width: | Height: | Size: 112 KiB |
4
plugins/Full_CI/.gitignore
vendored
@ -26,7 +26,7 @@ MOGuess
|
|||||||
Nuclei
|
Nuclei
|
||||||
Hartree_Fock
|
Hartree_Fock
|
||||||
Properties
|
Properties
|
||||||
full_ci_no_skip
|
|
||||||
target_pt2
|
|
||||||
var_pt2_ratio
|
var_pt2_ratio
|
||||||
|
target_pt2
|
||||||
full_ci
|
full_ci
|
||||||
|
full_ci_no_skip
|
||||||
|
Before Width: | Height: | Size: 104 KiB After Width: | Height: | Size: 111 KiB |
Before Width: | Height: | Size: 65 KiB After Width: | Height: | Size: 69 KiB |
Before Width: | Height: | Size: 78 KiB After Width: | Height: | Size: 82 KiB |
2
plugins/Hartree_Fock/.gitignore
vendored
@ -20,5 +20,5 @@ Electrons
|
|||||||
MOGuess
|
MOGuess
|
||||||
Nuclei
|
Nuclei
|
||||||
Utils
|
Utils
|
||||||
Huckel_guess
|
|
||||||
SCF
|
SCF
|
||||||
|
Huckel_guess
|
||||||
|
Before Width: | Height: | Size: 63 KiB After Width: | Height: | Size: 66 KiB |
@ -2,18 +2,20 @@ use bitmasks
|
|||||||
BEGIN_SHELL [ /usr/bin/env python ]
|
BEGIN_SHELL [ /usr/bin/env python ]
|
||||||
from generate_h_apply import *
|
from generate_h_apply import *
|
||||||
|
|
||||||
s = H_apply("mrcc_simple")
|
s = H_apply("mrcc")
|
||||||
s.data["parameters"] = ", delta_ij_sd_, Ndet_sd"
|
s.data["parameters"] = ", delta_ij_, delta_ii_,Ndet_cas, Ndet_non_cas"
|
||||||
s.data["declarations"] += """
|
s.data["declarations"] += """
|
||||||
integer, intent(in) :: Ndet_sd
|
integer, intent(in) :: Ndet_cas,Ndet_non_cas
|
||||||
double precision, intent(in) :: delta_ij_sd_(Ndet_sd,Ndet_sd,*)
|
double precision, intent(in) :: delta_ij_(Ndet_cas,Ndet_non_cas,*)
|
||||||
|
double precision, intent(in) :: delta_ii_(Ndet_cas,*)
|
||||||
"""
|
"""
|
||||||
s.data["keys_work"] = "call mrcc_dress_simple(delta_ij_sd_,Ndet_sd,i_generator,key_idx,keys_out,N_int,iproc)"
|
s.data["keys_work"] = "call mrcc_dress(delta_ij_,delta_ii_,Ndet_cas,Ndet_non_cas,i_generator,key_idx,keys_out,N_int,iproc)"
|
||||||
s.data["params_post"] += ", delta_ij_sd_, Ndet_sd"
|
s.data["params_post"] += ", delta_ij_, delta_ii_, Ndet_cas, Ndet_non_cas"
|
||||||
s.data["params_main"] += "delta_ij_sd_, Ndet_sd"
|
s.data["params_main"] += "delta_ij_, delta_ii_, Ndet_cas, Ndet_non_cas"
|
||||||
s.data["decls_main"] += """
|
s.data["decls_main"] += """
|
||||||
integer, intent(in) :: Ndet_sd
|
integer, intent(in) :: Ndet_cas,Ndet_non_cas
|
||||||
double precision, intent(in) :: delta_ij_sd_(Ndet_sd,Ndet_sd,*)
|
double precision, intent(in) :: delta_ij_(Ndet_cas,Ndet_non_cas,*)
|
||||||
|
double precision, intent(in) :: delta_ii_(Ndet_cas,*)
|
||||||
"""
|
"""
|
||||||
s.data["finalization"] = ""
|
s.data["finalization"] = ""
|
||||||
s.data["copy_buffer"] = ""
|
s.data["copy_buffer"] = ""
|
||||||
@ -22,11 +24,5 @@ s.data["size_max"] = "3072"
|
|||||||
print s
|
print s
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
s.data["subroutine"] = "H_apply_mrcc"
|
|
||||||
s.data["keys_work"] = "call mrcc_dress(delta_ij_sd_,Ndet_sd,i_generator,key_idx,keys_out,N_int,iproc)"
|
|
||||||
print s
|
|
||||||
|
|
||||||
END_SHELL
|
END_SHELL
|
||||||
|
|
||||||
|
@ -35,11 +35,16 @@ subroutine davidson_diag_mrcc(dets_in,u_in,energies,dim_in,sze,N_st,Nint,iunit,i
|
|||||||
allocate(H_jj(sze))
|
allocate(H_jj(sze))
|
||||||
|
|
||||||
!$OMP PARALLEL DEFAULT(NONE) &
|
!$OMP PARALLEL DEFAULT(NONE) &
|
||||||
!$OMP SHARED(sze,H_jj,dets_in,Nint,istate,delta_ij) &
|
!$OMP SHARED(sze,H_jj,N_det_cas,dets_in,Nint,istate,delta_ii,idx_cas) &
|
||||||
!$OMP PRIVATE(i)
|
!$OMP PRIVATE(i)
|
||||||
!$OMP DO SCHEDULE(guided)
|
!$OMP DO SCHEDULE(guided)
|
||||||
do i=1,sze
|
do i=1,sze
|
||||||
H_jj(i) = diag_h_mat_elem(dets_in(1,1,i),Nint) + delta_ij(i,i,istate)
|
H_jj(i) = diag_h_mat_elem(dets_in(1,1,i),Nint)
|
||||||
|
enddo
|
||||||
|
!$OMP END DO
|
||||||
|
!$OMP DO SCHEDULE(guided)
|
||||||
|
do i=1,N_det_cas
|
||||||
|
H_jj(idx_cas(i)) += delta_ii(i,istate)
|
||||||
enddo
|
enddo
|
||||||
!$OMP END DO
|
!$OMP END DO
|
||||||
!$OMP END PARALLEL
|
!$OMP END PARALLEL
|
||||||
@ -370,7 +375,7 @@ subroutine H_u_0_mrcc(v_0,u_0,H_jj,n,keys_tmp,Nint,istate)
|
|||||||
integer, allocatable :: idx(:)
|
integer, allocatable :: idx(:)
|
||||||
double precision :: hij
|
double precision :: hij
|
||||||
double precision, allocatable :: vt(:)
|
double precision, allocatable :: vt(:)
|
||||||
integer :: i,j,k,l, jj
|
integer :: i,j,k,l, jj,ii
|
||||||
integer :: i0, j0
|
integer :: i0, j0
|
||||||
ASSERT (Nint > 0)
|
ASSERT (Nint > 0)
|
||||||
ASSERT (Nint == N_int)
|
ASSERT (Nint == N_int)
|
||||||
@ -378,8 +383,8 @@ subroutine H_u_0_mrcc(v_0,u_0,H_jj,n,keys_tmp,Nint,istate)
|
|||||||
PROVIDE ref_bitmask_energy delta_ij
|
PROVIDE ref_bitmask_energy delta_ij
|
||||||
integer, parameter :: block_size = 157
|
integer, parameter :: block_size = 157
|
||||||
!$OMP PARALLEL DEFAULT(NONE) &
|
!$OMP PARALLEL DEFAULT(NONE) &
|
||||||
!$OMP PRIVATE(i,hij,j,k,idx,jj,vt) &
|
!$OMP PRIVATE(i,hij,j,k,idx,jj,ii,vt) &
|
||||||
!$OMP SHARED(n,H_jj,u_0,keys_tmp,Nint,v_0,istate,delta_ij)
|
!$OMP SHARED(n_det_cas,n_det_non_cas,idx_cas,idx_non_cas,n,H_jj,u_0,keys_tmp,Nint,v_0,istate,delta_ij)
|
||||||
!$OMP DO SCHEDULE(static)
|
!$OMP DO SCHEDULE(static)
|
||||||
do i=1,n
|
do i=1,n
|
||||||
v_0(i) = H_jj(i) * u_0(i)
|
v_0(i) = H_jj(i) * u_0(i)
|
||||||
@ -389,20 +394,30 @@ subroutine H_u_0_mrcc(v_0,u_0,H_jj,n,keys_tmp,Nint,istate)
|
|||||||
Vt = 0.d0
|
Vt = 0.d0
|
||||||
!$OMP DO SCHEDULE(guided)
|
!$OMP DO SCHEDULE(guided)
|
||||||
do i=1,n
|
do i=1,n
|
||||||
! idx(0) = i
|
idx(0) = i
|
||||||
! call filter_connected_davidson(keys_tmp,keys_tmp(1,1,i),Nint,i-1,idx)
|
call filter_connected_davidson(keys_tmp,keys_tmp(1,1,i),Nint,i-1,idx)
|
||||||
! do jj=1,idx(0)
|
do jj=1,idx(0)
|
||||||
! j = idx(jj)
|
j = idx(jj)
|
||||||
! if ( (dabs(u_0(j)) > 1.d-7).or.((dabs(u_0(i)) > 1.d-7)) ) then
|
! if ( (dabs(u_0(j)) > 1.d-7).or.((dabs(u_0(i)) > 1.d-7)) ) then
|
||||||
do j = 1, i-1
|
|
||||||
call i_H_j(keys_tmp(1,1,j),keys_tmp(1,1,i),Nint,hij)
|
call i_H_j(keys_tmp(1,1,j),keys_tmp(1,1,i),Nint,hij)
|
||||||
hij = hij + delta_ij(j,i,istate)
|
hij = hij
|
||||||
vt (i) = vt (i) + hij*u_0(j)
|
vt (i) = vt (i) + hij*u_0(j)
|
||||||
vt (j) = vt (j) + hij*u_0(i)
|
vt (j) = vt (j) + hij*u_0(i)
|
||||||
! endif
|
! endif
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
!$OMP END DO
|
!$OMP END DO
|
||||||
|
|
||||||
|
!$OMP DO SCHEDULE(guided)
|
||||||
|
do ii=1,n_det_cas
|
||||||
|
i = idx_cas(ii)
|
||||||
|
do jj = 1, n_det_non_cas
|
||||||
|
j = idx_non_cas(jj)
|
||||||
|
vt (i) = vt (i) + delta_ij(ii,jj,istate)*u_0(j)
|
||||||
|
vt (j) = vt (j) + delta_ij(ii,jj,istate)*u_0(i)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
!$OMP END DO
|
||||||
!$OMP CRITICAL
|
!$OMP CRITICAL
|
||||||
do i=1,n
|
do i=1,n
|
||||||
v_0(i) = v_0(i) + vt(i)
|
v_0(i) = v_0(i) + vt(i)
|
||||||
|
@ -12,13 +12,14 @@ BEGIN_PROVIDER [ integer(omp_lock_kind), psi_cas_lock, (psi_det_size) ]
|
|||||||
|
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
subroutine mrcc_dress(delta_ij_,Ndet,i_generator,n_selected,det_buffer,Nint,iproc)
|
subroutine mrcc_dress(delta_ij_, delta_ii_, Ndet_cas, Ndet_non_cas,i_generator,n_selected,det_buffer,Nint,iproc)
|
||||||
use bitmasks
|
use bitmasks
|
||||||
implicit none
|
implicit none
|
||||||
|
|
||||||
integer, intent(in) :: i_generator,n_selected, Nint, iproc
|
integer, intent(in) :: i_generator,n_selected, Nint, iproc
|
||||||
integer, intent(in) :: Ndet
|
integer, intent(in) :: Ndet_cas, Ndet_non_cas
|
||||||
double precision, intent(inout) :: delta_ij_(Ndet,Ndet,*)
|
double precision, intent(inout) :: delta_ij_(Ndet_cas,Ndet_non_cas,*)
|
||||||
|
double precision, intent(inout) :: delta_ii_(Ndet_cas,*)
|
||||||
|
|
||||||
integer(bit_kind), intent(in) :: det_buffer(Nint,2,n_selected)
|
integer(bit_kind), intent(in) :: det_buffer(Nint,2,n_selected)
|
||||||
integer :: i,j,k,l
|
integer :: i,j,k,l
|
||||||
@ -42,7 +43,7 @@ subroutine mrcc_dress(delta_ij_,Ndet,i_generator,n_selected,det_buffer,Nint,ipro
|
|||||||
|
|
||||||
call find_triples_and_quadruples(i_generator,n_selected,det_buffer,Nint,tq,N_tq)
|
call find_triples_and_quadruples(i_generator,n_selected,det_buffer,Nint,tq,N_tq)
|
||||||
|
|
||||||
allocate (dIa_hla(N_states,Ndet))
|
allocate (dIa_hla(N_states,Ndet_non_cas))
|
||||||
|
|
||||||
! |I>
|
! |I>
|
||||||
|
|
||||||
@ -136,12 +137,11 @@ subroutine mrcc_dress(delta_ij_,Ndet,i_generator,n_selected,det_buffer,Nint,ipro
|
|||||||
do l_sd=1,idx_alpha(0)
|
do l_sd=1,idx_alpha(0)
|
||||||
k_sd = idx_alpha(l_sd)
|
k_sd = idx_alpha(l_sd)
|
||||||
do i_state=1,N_states
|
do i_state=1,N_states
|
||||||
delta_ij_(idx_non_cas(k_sd),idx_cas(i_I),i_state) += dIa_hla(i_state,k_sd)
|
delta_ij_(i_I,k_sd,i_state) += dIa_hla(i_state,k_sd)
|
||||||
delta_ij_(idx_cas(i_I),idx_non_cas(k_sd),i_state) += dIa_hla(i_state,k_sd)
|
|
||||||
if(dabs(psi_cas_coef(i_I,i_state)).ge.5.d-5)then
|
if(dabs(psi_cas_coef(i_I,i_state)).ge.5.d-5)then
|
||||||
delta_ij_(idx_cas(i_I),idx_cas(i_I),i_state) -= dIa_hla(i_state,k_sd) * ci_inv(i_state) * psi_non_cas_coef(k_sd,i_state)
|
delta_ii_(i_I,i_state) -= dIa_hla(i_state,k_sd) * ci_inv(i_state) * psi_non_cas_coef(k_sd,i_state)
|
||||||
else
|
else
|
||||||
delta_ij_(idx_cas(i_I),idx_cas(i_I),i_state) = 0.d0
|
delta_ii_(i_I,i_state) = 0.d0
|
||||||
endif
|
endif
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
|
@ -5,52 +5,45 @@
|
|||||||
! cm/<Psi_0|H|D_m> or perturbative 1/Delta_E(m)
|
! cm/<Psi_0|H|D_m> or perturbative 1/Delta_E(m)
|
||||||
END_DOC
|
END_DOC
|
||||||
integer :: i,k
|
integer :: i,k
|
||||||
double precision :: ihpsi(N_states), hii
|
double precision :: ihpsi(N_states), hii
|
||||||
|
|
||||||
do i=1,N_det_non_cas
|
do i=1,N_det_non_cas
|
||||||
call i_h_psi(psi_non_cas(1,1,i), psi_cas, psi_cas_coef, N_int, N_det_cas,&
|
call i_h_psi(psi_non_cas(1,1,i), psi_cas, psi_cas_coef, N_int, N_det_cas,&
|
||||||
size(psi_cas_coef,1), n_states, ihpsi)
|
size(psi_cas_coef,1), n_states, ihpsi)
|
||||||
call i_h_j(psi_non_cas(1,1,i),psi_non_cas(1,1,i),N_int,hii)
|
call i_h_j(psi_non_cas(1,1,i),psi_non_cas(1,1,i),N_int,hii)
|
||||||
do k=1,N_states
|
do k=1,N_states
|
||||||
|
lambda_pert(k,i) = 1.d0 / (psi_cas_energy_diagonalized(k)-hii)
|
||||||
lambda_pert(k,i) = 1.d0 / (psi_cas_energy_diagonalized(k)-hii)
|
if (dabs(ihpsi(k)).le.1.d-3) then
|
||||||
lambda_mrcc(k,i) = psi_non_cas_coef(i,k)/ihpsi(k)
|
lambda_mrcc(k,i) = lambda_pert(k,i)
|
||||||
if (dabs(ihpsi(k)).le.1.d-3) then
|
else
|
||||||
lambda_mrcc(k,i) = 1.d0 / (psi_cas_energy_diagonalized(k)-hii)
|
lambda_mrcc(k,i) = psi_non_cas_coef(i,k)/ihpsi(k)
|
||||||
endif
|
endif
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
!BEGIN_PROVIDER [ double precision, delta_ij_non_cas, (N_det_non_cas, N_det_non_cas,N_states) ]
|
||||||
|
!implicit none
|
||||||
|
!BEGIN_DOC
|
||||||
|
!! Dressing matrix in SD basis
|
||||||
|
!END_DOC
|
||||||
|
!delta_ij_non_cas = 0.d0
|
||||||
|
!call H_apply_mrcc_simple(delta_ij_non_cas,N_det_non_cas)
|
||||||
|
!END_PROVIDER
|
||||||
|
|
||||||
BEGIN_PROVIDER [ character*(32), dressing_type ]
|
BEGIN_PROVIDER [ double precision, delta_ij, (N_det_cas,N_det_non_cas,N_states) ]
|
||||||
implicit none
|
&BEGIN_PROVIDER [ double precision, delta_ii, (N_det_cas,N_states) ]
|
||||||
BEGIN_DOC
|
|
||||||
! [ Simple | MRCC ]
|
|
||||||
END_DOC
|
|
||||||
dressing_type = "MRCC"
|
|
||||||
END_PROVIDER
|
|
||||||
|
|
||||||
BEGIN_PROVIDER [ double precision, delta_ij_non_cas, (N_det_non_cas, N_det_non_cas,N_states) ]
|
|
||||||
implicit none
|
|
||||||
BEGIN_DOC
|
|
||||||
! Dressing matrix in SD basis
|
|
||||||
END_DOC
|
|
||||||
delta_ij_non_cas = 0.d0
|
|
||||||
call H_apply_mrcc_simple(delta_ij_non_cas,N_det_non_cas)
|
|
||||||
END_PROVIDER
|
|
||||||
|
|
||||||
BEGIN_PROVIDER [ double precision, delta_ij, (N_det,N_det,N_states) ]
|
|
||||||
implicit none
|
implicit none
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! Dressing matrix in N_det basis
|
! Dressing matrix in N_det basis
|
||||||
END_DOC
|
END_DOC
|
||||||
integer :: i,j,m
|
integer :: i,j,m
|
||||||
delta_ij = 0.d0
|
delta_ij = 0.d0
|
||||||
|
<<<<<<< HEAD
|
||||||
if (dressing_type == "MRCC") then
|
if (dressing_type == "MRCC") then
|
||||||
call H_apply_mrcc(delta_ij,N_det)
|
call H_apply_mrcc(delta_ij,N_det)
|
||||||
else if (dressing_type == "Simple") then
|
else if (dressing_type == "Simple") then
|
||||||
@ -72,20 +65,34 @@ BEGIN_PROVIDER [ double precision, delta_ij, (N_det,N_det,N_states) ]
|
|||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
|
=======
|
||||||
|
delta_ii = 0.d0
|
||||||
|
call H_apply_mrcc(delta_ij,delta_ii,N_det_cas,N_det_non_cas)
|
||||||
|
>>>>>>> 12e81de1c7275076c25c223979f80c8facb506a3
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
BEGIN_PROVIDER [ double precision, h_matrix_dressed, (N_det,N_det) ]
|
BEGIN_PROVIDER [ double precision, h_matrix_dressed, (N_det,N_det,N_states) ]
|
||||||
implicit none
|
implicit none
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! Dressed H with Delta_ij
|
! Dressed H with Delta_ij
|
||||||
END_DOC
|
END_DOC
|
||||||
integer :: i, j
|
integer :: i, j,istate,ii,jj
|
||||||
do j=1,N_det
|
do istate = 1,N_states
|
||||||
do i=1,N_det
|
do j=1,N_det
|
||||||
h_matrix_dressed(i,j) = h_matrix_all_dets(i,j) + delta_ij(i,j,1)
|
do i=1,N_det
|
||||||
|
h_matrix_dressed(i,j,istate) = h_matrix_all_dets(i,j)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
do ii = 1, N_det_cas
|
||||||
|
i =idx_cas(ii)
|
||||||
|
h_matrix_dressed(i,i,istate) += delta_ii(ii,istate)
|
||||||
|
do jj = 1, N_det_non_cas
|
||||||
|
j =idx_cas(jj)
|
||||||
|
h_matrix_dressed(i,j,istate) += delta_ij(ii,jj,istate)
|
||||||
|
h_matrix_dressed(j,i,istate) += delta_ij(ii,jj,istate)
|
||||||
|
enddo
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
|
Before Width: | Height: | Size: 104 KiB After Width: | Height: | Size: 111 KiB |
2
plugins/Molden/.gitignore
vendored
@ -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_temp
|
||||||
IRPF90_man
|
IRPF90_man
|
||||||
irpf90_entities
|
irpf90_entities
|
||||||
|
Before Width: | Height: | Size: 34 KiB After Width: | Height: | Size: 31 KiB |
Before Width: | Height: | Size: 80 KiB After Width: | Height: | Size: 86 KiB |
Before Width: | Height: | Size: 64 KiB After Width: | Height: | Size: 68 KiB |
Before Width: | Height: | Size: 77 KiB After Width: | Height: | Size: 82 KiB |
Before Width: | Height: | Size: 36 KiB After Width: | Height: | Size: 38 KiB |
Before Width: | Height: | Size: 16 KiB After Width: | Height: | Size: 16 KiB |
Before Width: | Height: | Size: 30 KiB After Width: | Height: | Size: 32 KiB |
2
src/Determinants/.gitignore
vendored
@ -27,3 +27,5 @@ guess_doublet
|
|||||||
det_svd
|
det_svd
|
||||||
save_for_casino
|
save_for_casino
|
||||||
program_initial_determinants
|
program_initial_determinants
|
||||||
|
print_cas_energy
|
||||||
|
print_s2
|
||||||
|
@ -213,7 +213,7 @@ Documentation
|
|||||||
Build connection proxy between determinants
|
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
|
det_num
|
||||||
|
|
||||||
|
|
||||||
@ -609,6 +609,14 @@ Documentation
|
|||||||
Undocumented
|
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
|
||||||
|
|
||||||
|
|
||||||
`psi_average_norm_contrib <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L273>`_
|
`psi_average_norm_contrib <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L273>`_
|
||||||
Contribution of determinants to the state-averaged density
|
Contribution of determinants to the state-averaged density
|
||||||
|
|
||||||
@ -811,7 +819,7 @@ Documentation
|
|||||||
Undocumented
|
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
|
Force the wave function to be an eigenfunction of S^2
|
||||||
|
|
||||||
|
|
||||||
|
Before Width: | Height: | Size: 59 KiB After Width: | Height: | Size: 63 KiB |
Before Width: | Height: | Size: 7.7 KiB After Width: | Height: | Size: 8.4 KiB |
@ -42,6 +42,18 @@ Documentation
|
|||||||
Output file for CAS_SD
|
Output file for CAS_SD
|
||||||
|
|
||||||
|
|
||||||
|
`output_cisd <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L61>`_
|
||||||
|
Output file for CISD
|
||||||
|
|
||||||
|
|
||||||
|
`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_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>`_
|
`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
|
Initial CPU and wall times when printing in the output files
|
||||||
|
|
||||||
|
Before Width: | Height: | Size: 3.6 KiB After Width: | Height: | Size: 3.9 KiB |
Before Width: | Height: | Size: 43 KiB After Width: | Height: | Size: 46 KiB |
Before Width: | Height: | Size: 39 KiB After Width: | Height: | Size: 41 KiB |
Before Width: | Height: | Size: 44 KiB After Width: | Height: | Size: 46 KiB |
Before Width: | Height: | Size: 26 KiB After Width: | Height: | Size: 27 KiB |
@ -27,7 +27,7 @@ Documentation
|
|||||||
Array of the name of element, sorted by nuclear charge (integer)
|
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
|
Nuclear charges
|
||||||
|
|
||||||
|
|
||||||
@ -69,11 +69,11 @@ Documentation
|
|||||||
nucl_dist_vec : Nucleus-nucleus distances vectors
|
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
|
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
|
Number of nuclei
|
||||||
|
|
||||||
|
|
||||||
|
Before Width: | Height: | Size: 11 KiB After Width: | Height: | Size: 12 KiB |
@ -26,7 +26,7 @@ Documentation
|
|||||||
test
|
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
|
test
|
||||||
|
|
||||||
|
|
||||||
@ -42,7 +42,7 @@ Documentation
|
|||||||
test
|
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
|
test
|
||||||
|
|
||||||
|
|
||||||
@ -50,7 +50,7 @@ Documentation
|
|||||||
test
|
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
|
test
|
||||||
|
|
||||||
|
|
||||||
|
Before Width: | Height: | Size: 15 KiB After Width: | Height: | Size: 16 KiB |
@ -431,7 +431,7 @@ Documentation
|
|||||||
.br
|
.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
|
Diagonalize matrix H
|
||||||
.br
|
.br
|
||||||
H is untouched between input and ouptut
|
H is untouched between input and ouptut
|
||||||
@ -453,7 +453,7 @@ Documentation
|
|||||||
.br
|
.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
|
Diagonalize matrix H
|
||||||
.br
|
.br
|
||||||
H is untouched between input and ouptut
|
H is untouched between input and ouptut
|
||||||
@ -597,7 +597,7 @@ Documentation
|
|||||||
to be in integer*8 format
|
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
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
Before Width: | Height: | Size: 2.5 KiB After Width: | Height: | Size: 2.7 KiB |