generators_full

Module defining the generator determinants as all the determinants of the variational space.

This module is intended to be included in the NEED file to define a full set of generators.

Providers

degree_max_generators

File : generators_full/generators.irp.f

integer :: degree_max_generators

Max degree of excitation (respect to HF) of the generators

Needs:

  • hf_bitmask

  • n_det_generators

  • n_int

  • psi_det_generators

n_det_generators

File : generators_full/generators.irp.f

integer :: n_det_generators

For Single reference wave functions, the number of generators is 1 : the Hartree-Fock determinant

Needs:

  • mpi_master

  • n_det

  • output_wall_time_0

  • psi_det_sorted

  • threshold_generators

Needed by:

  • degree_max_generators

  • global_selection_buffer

  • n_det_selectors

  • pt2_f

  • pt2_j

  • pt2_n_tasks

  • pt2_n_teeth

  • pt2_u

  • pt2_w

psi_coef_generators

File : generators_full/generators.irp.f

integer(bit_kind), allocatable  :: psi_det_generators   (N_int,2,psi_det_size)
double precision, allocatable   :: psi_coef_generators  (psi_det_size,N_states)

For Single reference wave functions, the generator is the Hartree-Fock determinant

Needs:

  • n_det

  • n_int

  • n_states

  • psi_det_size

  • psi_det_sorted

Needed by:

  • degree_max_generators

psi_coef_sorted_gen

File : generators_full/generators.irp.f

integer(bit_kind), allocatable  :: psi_det_sorted_gen   (N_int,2,psi_det_size)
double precision, allocatable   :: psi_coef_sorted_gen  (psi_det_size,N_states)
integer, allocatable    :: psi_det_sorted_gen_order     (psi_det_size)

For Single reference wave functions, the generator is the Hartree-Fock determinant

Needs:

  • n_int

  • n_states

  • psi_det_size

  • psi_det_sorted

Needed by:

  • pt2_n_teeth

  • pt2_w

psi_det_generators

File : generators_full/generators.irp.f

integer(bit_kind), allocatable  :: psi_det_generators   (N_int,2,psi_det_size)
double precision, allocatable   :: psi_coef_generators  (psi_det_size,N_states)

For Single reference wave functions, the generator is the Hartree-Fock determinant

Needs:

  • n_det

  • n_int

  • n_states

  • psi_det_size

  • psi_det_sorted

Needed by:

  • degree_max_generators

psi_det_sorted_gen

File : generators_full/generators.irp.f

integer(bit_kind), allocatable  :: psi_det_sorted_gen   (N_int,2,psi_det_size)
double precision, allocatable   :: psi_coef_sorted_gen  (psi_det_size,N_states)
integer, allocatable    :: psi_det_sorted_gen_order     (psi_det_size)

For Single reference wave functions, the generator is the Hartree-Fock determinant

Needs:

  • n_int

  • n_states

  • psi_det_size

  • psi_det_sorted

Needed by:

  • pt2_n_teeth

  • pt2_w

psi_det_sorted_gen_order

File : generators_full/generators.irp.f

integer(bit_kind), allocatable  :: psi_det_sorted_gen   (N_int,2,psi_det_size)
double precision, allocatable   :: psi_coef_sorted_gen  (psi_det_size,N_states)
integer, allocatable    :: psi_det_sorted_gen_order     (psi_det_size)

For Single reference wave functions, the generator is the Hartree-Fock determinant

Needs:

  • n_int

  • n_states

  • psi_det_size

  • psi_det_sorted

Needed by:

  • pt2_n_teeth

  • pt2_w

select_max

File : generators_full/generators.irp.f

double precision, allocatable   :: select_max   (size_select_max)

Memo to skip useless selectors

Needs:

  • size_select_max

size_select_max

File : generators_full/generators.irp.f

integer :: size_select_max

Size of the select_max array

Needed by:

  • select_max