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_states
psi_det_sorted
Needed by:
-
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_states
psi_det_sorted
Needed by:
-
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: