selectors_full¶

All the determinants are possible selectors. Only the largest contributions are kept, where a threshold is applied to the squared norm of the wave function, with the determinants threshold_selectors flag.

Providers¶

n_det_selectors¶

File : selectors_full/selectors.irp.f

integer :: n_det_selectors

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

Needs:

Needed by:

psi_selectors¶

File : selectors_full/selectors.irp.f

integer(bit_kind), allocatable  :: psi_selectors        (N_int,2,psi_selectors_size)
double precision, allocatable   :: psi_selectors_coef   (psi_selectors_size,N_states)

Determinants on which we apply <i|H|psi> for perturbation.

Needs:

n_det_selectors
n_int

n_states
psi_det_sorted

psi_selectors_size

Needed by:

psi_selectors_coef_transp

psi_selectors_diag_h_mat

psi_selectors_coef¶

File : selectors_full/selectors.irp.f

integer(bit_kind), allocatable  :: psi_selectors        (N_int,2,psi_selectors_size)
double precision, allocatable   :: psi_selectors_coef   (psi_selectors_size,N_states)

Determinants on which we apply <i|H|psi> for perturbation.

Needs:

n_det_selectors
n_int

n_states
psi_det_sorted

psi_selectors_size

Needed by:

psi_selectors_coef_transp

psi_selectors_diag_h_mat

threshold_selectors¶

File : selectors_full/selectors.irp.f

double precision        :: threshold_selectors

Thresholds on selectors (fraction of the square of the norm)

Needs:

threshold_generators

Needed by:

n_det_selectors