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Code Issues Releases Wiki Activity

FOBOCI compiles

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

16
plugins/FOBOCI/H_apply.irp.f
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@ -4,14 +4,14 @@ from generate_h_apply import *
s = H_apply("just_1h_1p") s = H_apply("just_1h_1p")
s.set_selection_pt2("epstein_nesbet_2x2") s.set_selection_pt2("epstein_nesbet_2x2")
s.unset_skip() #s.unset_skip()
s.filter_only_1h1p() s.filter_only_1h1p()
print s print s
s = H_apply("all_but_1h_and_1p") s = H_apply("all_but_1h_and_1p")
s.set_selection_pt2("epstein_nesbet_2x2") s.set_selection_pt2("epstein_nesbet_2x2")
s.unset_skip() #s.unset_skip()
s.filter_1h() s.filter_1h()
s.filter_1p() s.filter_1p()
print s print s
@ -21,39 +21,39 @@ print s
s = H_apply("only_1h2p") s = H_apply("only_1h2p")
s.set_selection_pt2("epstein_nesbet") s.set_selection_pt2("epstein_nesbet")
s.filter_only_1h2p() s.filter_only_1h2p()
s.unset_skip() #s.unset_skip()
print s print s
s = H_apply("only_2h2p") s = H_apply("only_2h2p")
s.set_selection_pt2("epstein_nesbet") s.set_selection_pt2("epstein_nesbet")
s.filter_only_2h2p() s.filter_only_2h2p()
s.unset_skip() #s.unset_skip()
print s print s
s = H_apply("only_2p") s = H_apply("only_2p")
s.set_selection_pt2("epstein_nesbet") s.set_selection_pt2("epstein_nesbet")
s.filter_only_2p() s.filter_only_2p()
s.unset_skip() #s.unset_skip()
print s print s
s = H_apply("just_mono",do_double_exc=False) s = H_apply("just_mono",do_double_exc=False)
s.set_selection_pt2("epstein_nesbet_2x2") s.set_selection_pt2("epstein_nesbet_2x2")
s.unset_skip() #s.unset_skip()
print s print s
s = H_apply("just_mono_no_1h_no_1p",do_double_exc=False) s = H_apply("just_mono_no_1h_no_1p",do_double_exc=False)
s.set_selection_pt2("epstein_nesbet_2x2") s.set_selection_pt2("epstein_nesbet_2x2")
s.unset_skip() #s.unset_skip()
s.filter_1h() s.filter_1h()
s.filter_1p() s.filter_1p()
print s print s
s = H_apply("just_mono_no_1h_no_1p_no_2p",do_double_exc=False) s = H_apply("just_mono_no_1h_no_1p_no_2p",do_double_exc=False)
s.set_selection_pt2("epstein_nesbet_2x2") s.set_selection_pt2("epstein_nesbet_2x2")
s.unset_skip() #s.unset_skip()
s.filter_1h() s.filter_1h()
s.filter_1p() s.filter_1p()
s.filter_2p() s.filter_2p()

4
plugins/FOBOCI/H_apply_dressed_autonom.irp.f
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@ -500,7 +500,7 @@ subroutine H_apply_dressed_pert(delta_ij_generators_, Ndet_generators,psi_det_g
call wall_time(wall_1) call wall_time(wall_1)
if (wall_1 - wall_0 > 2.d0) then 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' 100.*float(i_generator)/float(Ndet_generators), '% in ', wall_1-wall_0, 's'
wall_0 = wall_1 wall_0 = wall_1
endif endif
@ -555,7 +555,7 @@ subroutine H_apply_dressed_pert(delta_ij_generators_, Ndet_generators,psi_det_g
call wall_time(wall_1) call wall_time(wall_1)
if (wall_1 - wall_0 > 2.d0) then 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' 100.*float(i_generator)/float(Ndet_generators), '% in ', wall_1-wall_0, 's'
wall_0 = wall_1 wall_0 = wall_1
endif endif

898
plugins/FOBOCI/README.rst
View File

@ -6,7 +6,905 @@ Needed Modules
============== ==============
.. Do not edit this section It was auto-generated .. Do not edit this section It was auto-generated
.. by the `update_README.py` script. .. 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 Documentation
============= =============
.. Do not edit this section It was auto-generated .. Do not edit this section It was auto-generated
.. by the `update_README.py` script. .. 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) 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 end

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

@ -16,7 +16,7 @@ BEGIN_PROVIDER [ integer, N_det_generators_restart ]
else else
print*,'PB in generators_restart restart !!!' print*,'PB in generators_restart restart !!!'
endif 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 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) subroutine diag_dressed_2h2p_hamiltonian_and_update_psi_det(i_hole,lmct)
implicit none 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 integer, intent(in) :: i_hole
logical, intent(in) :: lmct logical, intent(in) :: lmct
! if lmct = .True. ===> LMCT ! if lmct = .True. ===> LMCT
! else ===> MLCT ! else ===> MLCT
integer :: i integer :: i
double precision :: hij 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*,''
print*,'dressing with the 2h2p in a CC logic' print*,'dressing with the 2h2p in a CC logic'
print*,'' print*,''
@ -841,7 +841,8 @@ end
call dress_diag_elem_2h2p(dressing_H_mat_elem,N_det) 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_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 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 do i = 1, 2
print*,'psi_coef = ',psi_coef(i,1) print*,'psi_coef = ',psi_coef(i,1)
enddo enddo

4
plugins/Properties/README.rst
View File

@ -246,6 +246,10 @@ Documentation
Undocumented 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>`_ `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 oordinate on which you are going to plot the spin density
nd integrate over the ohters nd integrate over the ohters

12
plugins/Selectors_full/README.rst
View File

@ -31,15 +31,3 @@ Documentation
.. by the `update_README.py` script. .. 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. .. 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