57 lines
1.6 KiB
Fortran
57 lines
1.6 KiB
Fortran
use bitmasks
|
|
|
|
BEGIN_PROVIDER [ integer, N_det_selectors]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! For Single reference wave functions, the number of selectors is 1 : the
|
|
! Hartree-Fock determinant
|
|
END_DOC
|
|
N_det_selectors = N_det
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [ integer(bit_kind), psi_selectors, (N_int,2,psi_selectors_size) ]
|
|
&BEGIN_PROVIDER [ double precision, psi_selectors_coef, (psi_selectors_size,N_states) ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Determinants on which we apply <i|H|psi> for perturbation.
|
|
! The selectors are equivalent to Selectors_full, but in a different
|
|
! order. The Generators_CAS determinants appear first, then all the
|
|
! others.
|
|
END_DOC
|
|
integer :: i, k, l, m
|
|
logical :: good
|
|
integer, external :: number_of_holes,number_of_particles
|
|
|
|
do i=1,N_det_generators
|
|
do k=1,N_int
|
|
psi_selectors(k,1,i) = psi_det_generators(k,1,i)
|
|
psi_selectors(k,2,i) = psi_det_generators(k,2,i)
|
|
enddo
|
|
enddo
|
|
do k=1,N_states
|
|
do i=1,N_det_generators
|
|
psi_selectors_coef(i,k) = psi_coef_generators(i,k)
|
|
enddo
|
|
enddo
|
|
|
|
m=N_det_generators
|
|
|
|
do i=1,N_det
|
|
good = ( number_of_holes(psi_det_sorted(1,1,i)) ==0).and.(number_of_particles(psi_det_sorted(1,1,i))==0 )
|
|
if (.not.good) then
|
|
m = m+1
|
|
do k=1,N_int
|
|
psi_selectors(k,1,m) = psi_det_sorted(k,1,i)
|
|
psi_selectors(k,2,m) = psi_det_sorted(k,2,i)
|
|
enddo
|
|
psi_selectors_coef(m,:) = psi_coef_sorted(i,:)
|
|
endif
|
|
enddo
|
|
if (N_det /= m) then
|
|
print *, N_det, m
|
|
stop 'Selectors_CASSD : N_det /= m'
|
|
endif
|
|
END_PROVIDER
|
|
|
|
|