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