FOBOCI compiles
This commit is contained in:
Emmanuel Giner
parent
739f5d307d
commit
ef85dcd5b1
|
|
@ -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.
|
||||||
|
|
|
||||||
|
|
@ -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()
|
||||||
|
|
|
||||||
|
|
@ -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
|
||||||
|
|
|
||||||
|
|
@ -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
|
||||||
|
|
||||||
|
|
|
||||||
|
|
@ -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
|
||||||
|
|
||||||
|
|
|
||||||
|
|
@ -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
|
||||||
|
|
||||||
|
|
||||||
|
|
|
||||||
|
|
@ -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
|
||||||
|
|
|
||||||
|
|
@ -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
|
||||||
|
|
|
||||||
|
|
@ -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.
|
|
||||||
|
|
||||||
|
|
|
||||||
|
|
@ -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
|
|
||||||
|
|
||||||
|
|
|
||||||
Loading…
Reference in New Issue