generators_cas

Module defining the generator determinants as those belonging to a CAS. The MOs belonging to the CAS are those which were set as active with the qp_set_mo_class command.

This module is intended to be included in the NEED file to define the generators as the CAS determinants, which can be useful to define post-CAS approaches (see cassd module for instance).

Providers

n_det_generators

File : generators_cas/generators.irp.f

integer :: n_det_generators

Number of generator detetrminants

Needs:

act_bitmask mpi_master n_det

n_int output_wall_time_0 psi_det_sorted

reunion_of_core_inact_bitmask virt_bitmask

Needed by:

global_selection_buffer n_det_selectors psi_det_generators

pt2_f pt2_j pt2_n_tasks

pt2_n_teeth pt2_u pt2_w

psi_coef_generators

File : generators_cas/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)
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:

act_bitmask n_det n_det_generators

n_int n_states psi_det_size

psi_det_sorted reunion_of_core_inact_bitmask virt_bitmask

Needed by:

pt2_n_teeth

pt2_w

psi_coef_sorted_gen

File : generators_cas/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)
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:

act_bitmask n_det n_det_generators

n_int n_states psi_det_size

psi_det_sorted reunion_of_core_inact_bitmask virt_bitmask

Needed by:

pt2_n_teeth

pt2_w

psi_det_generators

File : generators_cas/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)
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:

act_bitmask n_det n_det_generators

n_int n_states psi_det_size

psi_det_sorted reunion_of_core_inact_bitmask virt_bitmask

Needed by:

pt2_n_teeth

pt2_w

psi_det_sorted_gen

File : generators_cas/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)
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:

act_bitmask n_det n_det_generators

n_int n_states psi_det_size

psi_det_sorted reunion_of_core_inact_bitmask virt_bitmask

Needed by:

pt2_n_teeth

pt2_w

psi_det_sorted_gen_order

File : generators_cas/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)
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:

act_bitmask n_det n_det_generators

n_int n_states psi_det_size

psi_det_sorted reunion_of_core_inact_bitmask virt_bitmask

Needed by:

pt2_n_teeth

pt2_w

select_max

File : generators_cas/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_cas/generators.irp.f

integer :: size_select_max

Size of the select_max array

Needed by:

select_max

Subroutines / functions

extract_cas:

File : generators_cas/extract_cas.irp.f

subroutine extract_cas

Replaces the total wave function by the normalized projection on the CAS.

Needs:

n_det n_det_generators n_int

n_states psi_coef

psi_det psi_det_generators

Touches:

n_det

psi_coef

psi_det