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quantum_package
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FOBOCI compiles

This commit is contained in:
Emmanuel Giner 2019-06-27 23:38:05 +02:00
parent 739f5d307d
commit ef85dcd5b1
10 changed files with 923 additions and 49 deletions
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5
plugins/CISD/README.rst
View File

@ -52,6 +52,7 @@ Needed Modules
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full>`_
* `SingleRefMethod <http://github.com/LCPQ/quantum_package/tree/master/plugins/SingleRefMethod>`_
* `Davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson>`_
Documentation
=============
@ -59,6 +60,10 @@ Documentation
.. by the `update_README.py` script.
`cisd <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD/cisd_lapack.irp.f#L1>`_
Undocumented
h_apply_cisd
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.

16
plugins/FOBOCI/H_apply.irp.f
View File

@ -4,14 +4,14 @@ from generate_h_apply import *
s = H_apply("just_1h_1p")
s.set_selection_pt2("epstein_nesbet_2x2")
s.unset_skip()
#s.unset_skip()
s.filter_only_1h1p()
print s
s = H_apply("all_but_1h_and_1p")
s.set_selection_pt2("epstein_nesbet_2x2")
s.unset_skip()
#s.unset_skip()
s.filter_1h()
s.filter_1p()
print s
@ -21,39 +21,39 @@ print s
s = H_apply("only_1h2p")
s.set_selection_pt2("epstein_nesbet")
s.filter_only_1h2p()
s.unset_skip()
#s.unset_skip()
print s
s = H_apply("only_2h2p")
s.set_selection_pt2("epstein_nesbet")
s.filter_only_2h2p()
s.unset_skip()
#s.unset_skip()
print s
s = H_apply("only_2p")
s.set_selection_pt2("epstein_nesbet")
s.filter_only_2p()
s.unset_skip()
#s.unset_skip()
print s
s = H_apply("just_mono",do_double_exc=False)
s.set_selection_pt2("epstein_nesbet_2x2")
s.unset_skip()
#s.unset_skip()
print s
s = H_apply("just_mono_no_1h_no_1p",do_double_exc=False)
s.set_selection_pt2("epstein_nesbet_2x2")
s.unset_skip()
#s.unset_skip()
s.filter_1h()
s.filter_1p()
print s
s = H_apply("just_mono_no_1h_no_1p_no_2p",do_double_exc=False)
s.set_selection_pt2("epstein_nesbet_2x2")
s.unset_skip()
#s.unset_skip()
s.filter_1h()
s.filter_1p()
s.filter_2p()

4
plugins/FOBOCI/H_apply_dressed_autonom.irp.f
View File

@ -500,7 +500,7 @@ subroutine H_apply_dressed_pert(delta_ij_generators_, Ndet_generators,psi_det_g
call wall_time(wall_1)
if (wall_1 - wall_0 > 2.d0) then
write(output_determinants,*) &
write(*,*) &
100.*float(i_generator)/float(Ndet_generators), '% in ', wall_1-wall_0, 's'
wall_0 = wall_1
endif
@ -555,7 +555,7 @@ subroutine H_apply_dressed_pert(delta_ij_generators_, Ndet_generators,psi_det_g
call wall_time(wall_1)
if (wall_1 - wall_0 > 2.d0) then
write(output_determinants,*) &
write(*,*) &
100.*float(i_generator)/float(Ndet_generators), '% in ', wall_1-wall_0, 's'
wall_0 = wall_1
endif

898
plugins/FOBOCI/README.rst
View File

@ -6,7 +6,905 @@ Needed Modules
==============
.. Do not edit this section It was auto-generated
.. by the `update_README.py` script.
.. image:: tree_dependency.png
* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation>`_
* `Selectors_no_sorted <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_no_sorted>`_
* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock>`_
* `Davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson>`_
* `CISD <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD>`_
Documentation
=============
.. Do not edit this section It was auto-generated
.. by the `update_README.py` script.
`all_1h2p <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/all_singles.irp.f#L90>`_
Undocumented
`all_1h_1p_routine <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/all_singles.irp.f#L477>`_
Undocumented
`all_2h2p <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/all_singles.irp.f#L171>`_
Undocumented
`all_2p <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/all_singles.irp.f#L251>`_
Undocumented
`all_but_1h_1p_routine <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/all_singles.irp.f#L510>`_
Undocumented
`all_single <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/all_singles.irp.f#L1>`_
Undocumented
`all_single_for_1h <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/all_singles_split.irp.f#L189>`_
Undocumented
`all_single_for_1p <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/all_singles_split.irp.f#L74>`_
Undocumented
`all_single_no_1h_or_1p <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/all_singles.irp.f#L331>`_
Undocumented
`all_single_no_1h_or_1p_or_2p <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/all_singles.irp.f#L404>`_
Undocumented
`all_single_split <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/all_singles_split.irp.f#L1>`_
Undocumented
`all_single_split_for_1h <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/all_singles_split.irp.f#L364>`_
Undocumented
`all_single_split_for_1p <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/all_singles_split.irp.f#L424>`_
Undocumented
`check_symetry <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/routines_foboci.irp.f#L594>`_
Undocumented
`check_symetry_1h1p <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/routines_foboci.irp.f#L612>`_
Undocumented
`collect_1h1p <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/collect_all_lmct.irp.f#L122>`_
Collect all the couple holes/particles of the important LMCT
hole_particle(i,1) = ith hole
hole_particle(i,2) = ith particle
n_couples is the number of important excitations
`collect_lmct <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/collect_all_lmct.irp.f#L3>`_
Collect all the couple holes/particles of the important LMCT
hole_particle(i,1) = ith hole
hole_particle(i,2) = ith particle
n_couples is the number of important excitations
`collect_lmct_mlct <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/collect_all_lmct.irp.f#L75>`_
Collect all the couple holes/particles of the important LMCT
hole_particle(i,1) = ith hole
hole_particle(i,2) = ith particle
n_couples is the number of important excitations
`collect_mlct <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/collect_all_lmct.irp.f#L39>`_
Collect all the couple holes/particles of the important LMCT
hole_particle(i,1) = ith hole
hole_particle(i,2) = ith particle
n_couples is the number of important excitations
`corr_energy_1h1p_spin_flip_per_orb <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/corr_energy_2h2p.irp.f#L384>`_
Undocumented
`corr_energy_1h2p_per_orb_aa <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/corr_energy_2h2p.irp.f#L271>`_
Undocumented
`corr_energy_1h2p_per_orb_ab <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/corr_energy_2h2p.irp.f#L269>`_
Undocumented
`corr_energy_1h2p_per_orb_bb <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/corr_energy_2h2p.irp.f#L272>`_
Undocumented
`corr_energy_1h2p_two_orb <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/corr_energy_2h2p.irp.f#L270>`_
Undocumented
`corr_energy_2h1p_ab_bb_per_2_orb <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/corr_energy_2h2p.irp.f#L151>`_
Undocumented
`corr_energy_2h1p_for_1h1p_a <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/corr_energy_2h2p.irp.f#L152>`_
Undocumented
`corr_energy_2h1p_for_1h1p_b <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/corr_energy_2h2p.irp.f#L153>`_
Undocumented
`corr_energy_2h1p_for_1h1p_double <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/corr_energy_2h2p.irp.f#L154>`_
Undocumented
`corr_energy_2h1p_per_orb_aa <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/corr_energy_2h2p.irp.f#L156>`_
Undocumented
`corr_energy_2h1p_per_orb_ab <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/corr_energy_2h2p.irp.f#L155>`_
Undocumented
`corr_energy_2h1p_per_orb_bb <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/corr_energy_2h2p.irp.f#L157>`_
Undocumented
`corr_energy_2h2p_ab_2_orb <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/corr_energy_2h2p.irp.f#L2>`_
Undocumented
`corr_energy_2h2p_bb_2_orb <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/corr_energy_2h2p.irp.f#L3>`_
Undocumented
`corr_energy_2h2p_for_1h1p_a <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/corr_energy_2h2p.irp.f#L4>`_
Undocumented
`corr_energy_2h2p_for_1h1p_b <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/corr_energy_2h2p.irp.f#L5>`_
Undocumented
`corr_energy_2h2p_for_1h1p_double <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/corr_energy_2h2p.irp.f#L6>`_
Undocumented
`corr_energy_2h2p_per_orb_aa <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/corr_energy_2h2p.irp.f#L7>`_
Undocumented
`corr_energy_2h2p_per_orb_ab <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/corr_energy_2h2p.irp.f#L1>`_
Undocumented
`corr_energy_2h2p_per_orb_bb <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/corr_energy_2h2p.irp.f#L8>`_
Undocumented
`create_restart_1h_1p <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/create_1h_or_1p.irp.f#L149>`_
Undocumented
`create_restart_and_1h <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/create_1h_or_1p.irp.f#L1>`_
Undocumented
`create_restart_and_1p <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/create_1h_or_1p.irp.f#L76>`_
Undocumented
`density_matrix_1h1p <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/SC2_1h1p.irp.f#L706>`_
CISD+SC2 method :: take off all the disconnected terms of a ROHF+1h1p (selected or not)
.br
dets_in : bitmasks corresponding to determinants
.br
u_in : guess coefficients on the various states. Overwritten
on exit
.br
dim_in : leftmost dimension of u_in
.br
sze : Number of determinants
.br
N_st : Number of eigenstates
.br
Initial guess vectors are not necessarily orthonormal
`diag_dressed_2h2p_hamiltonian_and_update_psi_det <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/routines_foboci.irp.f#L824>`_
Undocumented
`diag_dressed_matrix_and_set_to_psi_det <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/routines_dressing.irp.f#L253>`_
Undocumented
`diag_inactive_virt_and_update_mos <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/diag_fock_inactiv_virt.irp.f#L1>`_
Undocumented
`diag_inactive_virt_new_and_update_mos <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/diag_fock_inactiv_virt.irp.f#L38>`_
Undocumented
`do_all_2p <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/ezfio_interface.irp.f#L74>`_
if true, you do all 2p type excitation on the LMCT
`do_it_perturbative <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/ezfio_interface.irp.f#L6>`_
if true, when a given 1h or 1p determinant is not selected because of its perturbation estimate, then if its coefficient is lower than threshold_perturbative, it is acounted in the FOBOCI differential density matrices
`dress_diag_elem_1h2p <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/routines_foboci.irp.f#L706>`_
Undocumented
`dress_diag_elem_2h1p <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/routines_foboci.irp.f#L654>`_
Undocumented
`dress_diag_elem_2h2p <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/routines_foboci.irp.f#L759>`_
Undocumented
`dress_h_matrix_from_psi_det_input <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/dress_simple.irp.f#L141>`_
Undocumented
`dressing_1h1p <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/SC2_1h1p.irp.f#L1>`_
CISD+SC2 method :: take off all the disconnected terms of a ROHF+1h1p (selected or not)
.br
dets_in : bitmasks corresponding to determinants
.br
u_in : guess coefficients on the various states. Overwritten
on exit
.br
dim_in : leftmost dimension of u_in
.br
sze : Number of determinants
.br
N_st : Number of eigenstates
.br
Initial guess vectors are not necessarily orthonormal
`dressing_1h1p_by_2h2p <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/SC2_1h1p.irp.f#L191>`_
CISD+SC2 method :: take off all the disconnected terms of a ROHF+1h1p (selected or not)
.br
dets_in : bitmasks corresponding to determinants
.br
u_in : guess coefficients on the various states. Overwritten
on exit
.br
dim_in : leftmost dimension of u_in
.br
sze : Number of determinants
.br
N_st : Number of eigenstates
.br
Initial guess vectors are not necessarily orthonormal
`dressing_1h1p_full <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/SC2_1h1p.irp.f#L370>`_
CISD+SC2 method :: take off all the disconnected terms of a ROHF+1h1p (selected or not)
.br
dets_in : bitmasks corresponding to determinants
.br
u_in : guess coefficients on the various states. Overwritten
on exit
.br
dim_in : leftmost dimension of u_in
.br
sze : Number of determinants
.br
N_st : Number of eigenstates
.br
Initial guess vectors are not necessarily orthonormal
`dressing_2h2p <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/ezfio_interface.irp.f#L278>`_
if true, you do dress with 2h2p excitations each FOBOCI matrix
`fill_h_apply_buffer_no_selection_first_order_coef <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/dress_simple.irp.f#L355>`_
Fill the H_apply buffer with determiants for CISD
`foboci_lmct_mlct_old_thr <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/foboci_lmct_mlct_threshold_old.irp.f#L2>`_
Undocumented
`foboci_lmct_mlct_old_thr_restart <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/foboci_lmct_mlct_threshold_old.irp.f#L339>`_
Undocumented
`foboci_lmct_old <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/foboci_lmct_mlct_threshold_old.irp.f#L267>`_
Undocumented
`foboci_mlct_old <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/foboci_lmct_mlct_threshold_old.irp.f#L193>`_
Undocumented
`foboscf <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/fobo_scf.irp.f#L1>`_
Undocumented
`give_n_1h1p_and_n_1h2p_in_psi_det <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/routines_dressing.irp.f#L573>`_
Undocumented
`give_n_1h1p_and_n_2h1p_in_psi_det <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/routines_dressing.irp.f#L283>`_
Undocumented
`give_n_ref_1h_1p_and_n_1h2p_1h1p_in_psi_det <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/routines_dressing.irp.f#L370>`_
Undocumented
`give_n_ref_1h_1p_and_n_2h1p_1h1p_in_psi_det <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/routines_dressing.irp.f#L335>`_
Undocumented
`give_wf_n_ref_1h_1p_and_n_1h2p_1h1p_in_psi_det <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/routines_dressing.irp.f#L488>`_
Undocumented
`give_wf_n_ref_1h_1p_and_n_2h1p_1h1p_in_psi_det <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/routines_dressing.irp.f#L405>`_
Undocumented
h_apply_all_but_1h_and_1p
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_all_but_1h_and_1p_diexc
Undocumented
h_apply_all_but_1h_and_1p_diexcorg
Generate all double excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
h_apply_all_but_1h_and_1p_diexcp
Undocumented
h_apply_all_but_1h_and_1p_monoexc
Generate all single excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`h_apply_dressed_pert <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/H_apply_dressed_autonom.irp.f#L430>`_
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_dressed_pert_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/H_apply_dressed_autonom.irp.f#L1>`_
Generate all double excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`h_apply_dressed_pert_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/H_apply_dressed_autonom.irp.f#L264>`_
Generate all single excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
h_apply_just_1h_1p
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_just_1h_1p_diexc
Undocumented
h_apply_just_1h_1p_diexcorg
Generate all double excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
h_apply_just_1h_1p_diexcp
Undocumented
h_apply_just_1h_1p_monoexc
Generate all single excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
h_apply_just_mono
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_just_mono_diexc
Undocumented
h_apply_just_mono_diexcorg
Generate all double excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
h_apply_just_mono_diexcp
Undocumented
h_apply_just_mono_monoexc
Generate all single excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
h_apply_just_mono_no_1h_no_1p
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_just_mono_no_1h_no_1p_diexc
Undocumented
h_apply_just_mono_no_1h_no_1p_diexcorg
Generate all double excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
h_apply_just_mono_no_1h_no_1p_diexcp
Undocumented
h_apply_just_mono_no_1h_no_1p_monoexc
Generate all single excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
h_apply_just_mono_no_1h_no_1p_no_2p
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_just_mono_no_1h_no_1p_no_2p_diexc
Undocumented
h_apply_just_mono_no_1h_no_1p_no_2p_diexcorg
Generate all double excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
h_apply_just_mono_no_1h_no_1p_no_2p_diexcp
Undocumented
h_apply_just_mono_no_1h_no_1p_no_2p_monoexc
Generate all single excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
h_apply_only_1h2p
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_only_1h2p_diexc
Undocumented
h_apply_only_1h2p_diexcorg
Generate all double excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
h_apply_only_1h2p_diexcp
Undocumented
h_apply_only_1h2p_monoexc
Generate all single excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
h_apply_only_2h2p
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_only_2h2p_diexc
Undocumented
h_apply_only_2h2p_diexcorg
Generate all double excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
h_apply_only_2h2p_diexcp
Undocumented
h_apply_only_2h2p_monoexc
Generate all single excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
h_apply_only_2p
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_only_2p_diexc
Undocumented
h_apply_only_2p_diexcorg
Generate all double excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
h_apply_only_2p_diexcp
Undocumented
h_apply_only_2p_monoexc
Generate all single excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`initialize_density_matrix_osoci <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/routines_foboci.irp.f#L262>`_
Undocumented
`is_a_good_candidate <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/dress_simple.irp.f#L75>`_
Undocumented
`make_s2_eigenfunction_first_order <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/dress_simple.irp.f#L403>`_
Undocumented
`n_det_generators <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/generators_restart_save.irp.f#L72>`_
Undocumented
`n_det_generators_restart <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/generators_restart_save.irp.f#L4>`_
Read the wave function
`new_approach <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/new_approach.irp.f#L2>`_
Undocumented
`norm_generators_restart <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/density_matrix.irp.f#L3>`_
Alpha and beta one-body density matrix for the generators restart
`one_body_dm_mo_alpha_1h1p <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/density_matrix.irp.f#L126>`_
Alpha and beta one-body density matrix that will be used for the 1h1p approach
`one_body_dm_mo_alpha_generators_restart <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/density_matrix.irp.f#L1>`_
Alpha and beta one-body density matrix for the generators restart
`one_body_dm_mo_alpha_osoci <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/density_matrix.irp.f#L118>`_
Alpha and beta one-body density matrix that will be used for the OSOCI approach
`one_body_dm_mo_beta_1h1p <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/density_matrix.irp.f#L127>`_
Alpha and beta one-body density matrix that will be used for the 1h1p approach
`one_body_dm_mo_beta_generators_restart <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/density_matrix.irp.f#L2>`_
Alpha and beta one-body density matrix for the generators restart
`one_body_dm_mo_beta_osoci <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/density_matrix.irp.f#L119>`_
Alpha and beta one-body density matrix that will be used for the OSOCI approach
`one_body_dm_mo_generators_restart <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/density_matrix.irp.f#L101>`_
One-body density matrix for the generators_restart
`one_body_spin_density_mo_generators_restart <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/density_matrix.irp.f#L109>`_
rho(alpha) - rho(beta)
`osoci_program <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/foboci_reunion.irp.f#L1>`_
Undocumented
`provide_all_the_rest <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/foboci_reunion.irp.f#L8>`_
Undocumented
`provide_matrix_dressing <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/routines_dressing.irp.f#L1>`_
Undocumented
`provide_matrix_dressing_for_extra_1h_or_1p <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/routines_dressing.irp.f#L124>`_
Undocumented
`provide_matrix_dressing_general <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/routines_dressing.irp.f#L194>`_
Undocumented
`provide_properties <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/routines_foboci.irp.f#L646>`_
Undocumented
`psi_coef_generators <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/generators_restart_save.irp.f#L74>`_
Undocumented
`psi_coef_generators_restart <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/generators_restart_save.irp.f#L25>`_
read wf
.br
`psi_det_generators <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/generators_restart_save.irp.f#L73>`_
Undocumented
`psi_det_generators_restart <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/generators_restart_save.irp.f#L23>`_
read wf
.br
`read_dm_from_lmct <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/foboci_lmct_mlct_threshold_old.irp.f#L600>`_
Undocumented
`read_dm_from_mlct <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/foboci_lmct_mlct_threshold_old.irp.f#L617>`_
Undocumented
`ref_generators_restart <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/generators_restart_save.irp.f#L24>`_
read wf
.br
`rescale_density_matrix_osoci <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/routines_foboci.irp.f#L268>`_
Undocumented
`routine_fobo_scf <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/fobo_scf.irp.f#L24>`_
Undocumented
`run_prepare <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/fobo_scf.irp.f#L16>`_
Undocumented
`save_fock_inactiv_virt_mos <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/save_fock_diag_inactiv_virt.irp.f#L1>`_
Undocumented
`save_osoci_natural_mos <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/routines_foboci.irp.f#L287>`_
Set natural orbitals, obtained by diagonalization of the one-body density matrix in the MO basis
`sc2_1h1p <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/SC2_1h1p.irp.f#L639>`_
CISD+SC2 method :: take off all the disconnected terms of a CISD (selected or not)
.br
dets_in : bitmasks corresponding to determinants
.br
u_in : guess coefficients on the various states. Overwritten
on exit
.br
dim_in : leftmost dimension of u_in
.br
sze : Number of determinants
.br
N_st : Number of eigenstates
.br
Initial guess vectors are not necessarily orthonormal
`sc2_1h1p_full <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/SC2_1h1p.irp.f#L579>`_
CISD+SC2 method :: take off all the disconnected terms of a CISD (selected or not)
.br
dets_in : bitmasks corresponding to determinants
.br
u_in : guess coefficients on the various states. Overwritten
on exit
.br
dim_in : leftmost dimension of u_in
.br
sze : Number of determinants
.br
N_st : Number of eigenstates
.br
Initial guess vectors are not necessarily orthonormal
`second_order_h <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/ezfio_interface.irp.f#L108>`_
if true, you do the FOBOCI calculation using second order intermediate Hamiltonian
`select_max <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/generators_restart_save.irp.f#L64>`_
Memo to skip useless selectors
`selected_fobo_ci <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/ezfio_interface.irp.f#L176>`_
if true, for each CI step you will run a CIPSI calculation that stops at pt2_max
`set_1h1p_to_psi_det <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/collect_all_lmct.irp.f#L380>`_
Undocumented
`set_generators_as_input_psi <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/modify_generators.irp.f#L24>`_
subroutines that sets psi_det_generators to
the current psi_det
`set_generators_to_generators_restart <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/modify_generators.irp.f#L113>`_
subroutines that sets psi_det_generators to
the current psi_det
`set_generators_to_psi_det <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/modify_generators.irp.f#L1>`_
subroutines that sets psi_det_generators to
the current psi_det
`set_intermediate_normalization_lmct_old <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/routines_foboci.irp.f#L1>`_
Undocumented
`set_intermediate_normalization_mlct_old <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/routines_foboci.irp.f#L100>`_
Undocumented
`set_lmct_mlct_to_generators_restart <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/collect_all_lmct.irp.f#L271>`_
Undocumented
`set_lmct_mlct_to_psi_det <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/collect_all_lmct.irp.f#L323>`_
Undocumented
`set_lmct_to_generators_restart <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/collect_all_lmct.irp.f#L159>`_
Undocumented
`set_mlct_to_generators_restart <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/collect_all_lmct.irp.f#L215>`_
Undocumented
`set_osoci_natural_mos <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/routines_foboci.irp.f#L463>`_
Set natural orbitals, obtained by diagonalization of the one-body density matrix in the MO basis
`set_psi_det_as_input_psi <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/modify_generators.irp.f#L49>`_
subroutines that sets psi_det_generators to
the current psi_det
`set_psi_det_to_generators <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/modify_generators.irp.f#L80>`_
subroutines that sets psi_det_generators to
the current psi_det
`set_psi_det_to_generators_restart <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/modify_generators.irp.f#L136>`_
subroutines that sets psi_det_generators to
the current psi_det
`size_select_max <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/generators_restart_save.irp.f#L56>`_
Size of the select_max array
`speed_up_convergence_foboscf <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/ezfio_interface.irp.f#L244>`_
if true, the threshold of the FOBO-SCF algorithms are increased with the iterations
`split_wf_generators_and_1h1p_and_1h2p <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/routines_dressing.irp.f#L757>`_
Undocumented
`split_wf_generators_and_1h1p_and_2h1p <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/routines_dressing.irp.f#L621>`_
Undocumented
`standard_dress <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/dress_simple.irp.f#L2>`_
Undocumented
`test <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/new_new_approach.irp.f#L9>`_
Undocumented
`test_new_new <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/new_new_approach.irp.f#L1>`_
Undocumented
`threshold_fobo_dm <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/ezfio_interface.irp.f#L142>`_
threshold to eliminate small density matrix elements in the fobo procedure
`threshold_lmct <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/ezfio_interface.irp.f#L210>`_
threshold to select the pertinent LMCT excitations at second order
`threshold_mlct <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/ezfio_interface.irp.f#L40>`_
threshold to select the pertinent MLCT excitations at second order
`threshold_perturbative <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/ezfio_interface.irp.f#L312>`_
when do_it_perturbative is True, threshold_perturbative select if a given determinant ia selected or not for beign taken into account in the FOBO-SCF treatment. In practive, if the coefficient is larger then threshold_perturbative it means that it not selected as the perturbation should not be too importan. A value of 0.01 is in general OK.
`total_corr_e_1h1p_spin_flip <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/corr_energy_2h2p.irp.f#L385>`_
Undocumented
`total_corr_e_1h2p <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/corr_energy_2h2p.irp.f#L273>`_
Undocumented
`total_corr_e_2h1p <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/corr_energy_2h2p.irp.f#L158>`_
Undocumented
`total_corr_e_2h2p <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/corr_energy_2h2p.irp.f#L9>`_
Undocumented
`update_density_matrix_alpha_osoci_read <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/routines_foboci.irp.f#L242>`_
one_body_dm_mo_alpha_osoci =! one_body_dm_mo_alpha_osoci +( Delta rho alpha)
one_body_dm_mo_beta_osoci =! one_body_dm_mo_beta_osoci +( Delta rho beta)
`update_density_matrix_beta_osoci_read <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/routines_foboci.irp.f#L223>`_
one_body_dm_mo_alpha_osoci =! one_body_dm_mo_alpha_osoci +( Delta rho alpha)
one_body_dm_mo_beta_osoci =! one_body_dm_mo_beta_osoci +( Delta rho beta)
`update_density_matrix_osoci <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/routines_foboci.irp.f#L205>`_
one_body_dm_mo_alpha_osoci =! one_body_dm_mo_alpha_osoci +( Delta rho alpha)
one_body_dm_mo_beta_osoci =! one_body_dm_mo_beta_osoci +( Delta rho beta)
`update_dressing_matrix <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/routine_new_approach.irp.f#L1>`_
Undocumented
`update_matrix_dressing_sc2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/routines_dressing.irp.f#L86>`_
Undocumented
`update_one_body_dm_mo <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/routines_foboci.irp.f#L628>`_
Undocumented

2
plugins/FOBOCI/dress_simple.irp.f
View File

@ -445,7 +445,7 @@ subroutine make_s2_eigenfunction_first_order
deallocate(d,det_buffer)
call write_int(output_determinants,N_det_new, 'Added deteminants for S^2')
! call write_int(output_determinants,N_det_new, 'Added deteminants for S^2')
end

2
plugins/FOBOCI/generators_restart_save.irp.f
View File

@ -16,7 +16,7 @@ BEGIN_PROVIDER [ integer, N_det_generators_restart ]
else
print*,'PB in generators_restart restart !!!'
endif
call write_int(output_determinants,N_det_generators_restart,'Number of generators_restart')
!call write_int(output_determinants,N_det_generators_restart,'Number of generators_restart')
END_PROVIDER

7
plugins/FOBOCI/routines_foboci.irp.f
View File

@ -823,14 +823,14 @@ end
subroutine diag_dressed_2h2p_hamiltonian_and_update_psi_det(i_hole,lmct)
implicit none
double precision, allocatable :: dressing_H_mat_elem(:),energies(:)
double precision, allocatable :: dressing_H_mat_elem(:),energies(:),S2_out(:)
integer, intent(in) :: i_hole
logical, intent(in) :: lmct
! if lmct = .True. ===> LMCT
! else ===> MLCT
integer :: i
double precision :: hij
allocate(dressing_H_mat_elem(N_det),energies(N_states_diag))
allocate(dressing_H_mat_elem(N_det),energies(N_states_diag),S2_out(N_states_diag))
print*,''
print*,'dressing with the 2h2p in a CC logic'
print*,''
@ -841,7 +841,8 @@ end
call dress_diag_elem_2h2p(dressing_H_mat_elem,N_det)
call dress_diag_elem_2h1p(dressing_H_mat_elem,N_det,lmct,i_hole)
call dress_diag_elem_1h2p(dressing_H_mat_elem,N_det,lmct,i_hole)
call davidson_diag_hjj(psi_det,psi_coef,dressing_H_mat_elem,energies,size(psi_coef,1),N_det,N_states,N_states_diag,N_int,output_determinants)
! call davidson_diag_hjj(psi_det,psi_coef,dressing_H_mat_elem,energies,size(psi_coef,1),N_det,N_states,N_states_diag,N_int)
call davidson_diag_hjj_sjj(psi_det,psi_coef,dressing_H_mat_elem,S2_out,energies,size(psi_coef,1),N_det,N_states,N_states_diag,N_int,6)
do i = 1, 2
print*,'psi_coef = ',psi_coef(i,1)
enddo

4
plugins/Properties/README.rst
View File

@ -246,6 +246,10 @@ Documentation
Undocumented
`routine <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/test_two_body_dm.irp.f#L7>`_
Undocumented
`spin_dens_coord <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/delta_rho.irp.f#L1>`_
oordinate on which you are going to plot the spin density
nd integrate over the ohters

12
plugins/Selectors_full/README.rst
View File

@ -31,15 +31,3 @@ Documentation
.. by the `update_README.py` script.
`n_det_selectors <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/selectors.irp.f#L3>`_
For Single reference wave functions, the number of selectors is 1 : the
Hartree-Fock determinant
`psi_selectors <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/selectors.irp.f#L27>`_
Determinants on which we apply <i|H|psi> for perturbation.
`psi_selectors_coef <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/selectors.irp.f#L28>`_
Determinants on which we apply <i|H|psi> for perturbation.

22
plugins/SingleRefMethod/README.rst
View File

@ -59,25 +59,3 @@ Documentation
.. by the `update_README.py` script.
`n_det_generators <http://github.com/LCPQ/quantum_package/tree/master/plugins/SingleRefMethod/generators.irp.f#L3>`_
For Single reference wave functions, the number of generators is 1 : the
Hartree-Fock determinant
`psi_coef_generators <http://github.com/LCPQ/quantum_package/tree/master/plugins/SingleRefMethod/generators.irp.f#L13>`_
For Single reference wave functions, the generator is the
Hartree-Fock determinant
`psi_det_generators <http://github.com/LCPQ/quantum_package/tree/master/plugins/SingleRefMethod/generators.irp.f#L12>`_
For Single reference wave functions, the generator is the
Hartree-Fock determinant
`select_max <http://github.com/LCPQ/quantum_package/tree/master/plugins/SingleRefMethod/generators.irp.f#L41>`_
Memo to skip useless selectors
`size_select_max <http://github.com/LCPQ/quantum_package/tree/master/plugins/SingleRefMethod/generators.irp.f#L49>`_
Size of select_max