mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-09 07:33:53 +01:00
39 lines
1.1 KiB
Fortran
39 lines
1.1 KiB
Fortran
|
use bitmasks
|
||
|
|
|
||
|
|
BEGIN_PROVIDER [ integer(bit_kind), psi_ref, (N_int,2,psi_det_size) ]
|
||
|
|
&BEGIN_PROVIDER [ double precision, psi_ref_coef, (psi_det_size,n_states) ]
|
||
|
|
&BEGIN_PROVIDER [ integer, idx_ref, (psi_det_size) ]
|
||
|
|
&BEGIN_PROVIDER [ integer, N_det_ref ]
|
||
|
|
implicit none
|
||
|
|
BEGIN_DOC
|
||
|
|
! Reference wave function, defined as determinants with coefficients > 0.05
|
||
|
|
! idx_ref gives the indice of the ref determinant in psi_det.
|
||
|
|
END_DOC
|
||
|
|
integer :: i, k, l
|
||
|
|
logical :: good
|
||
|
|
double precision, parameter :: threshold=0.05d0
|
||
|
|
N_det_ref = 0
|
||
|
|
t = threshold * abs_psi_coef_max
|
||
|
|
do i=1,N_det
|
||
|
|
good = .False.
|
||
|
|
do l = 1, N_states
|
||
|
|
psi_ref_coef(i,l) = 0.d0
|
||
|
|
good = good.or.(dabs(psi_coef(i,l)) > t)
|
||
|
|
enddo
|
||
|
|
if (good) then
|
||
|
|
N_det_ref = N_det_ref+1
|
||
|
|
do k=1,N_int
|
||
|
|
psi_ref(k,1,N_det_ref) = psi_det(k,1,i)
|
||
|
|
psi_ref(k,2,N_det_ref) = psi_det(k,2,i)
|
||
|
|
enddo
|
||
|
|
idx_ref(N_det_ref) = i
|
||
|
|
do k=1,N_states
|
||
|
|
psi_ref_coef(N_det_ref,k) = psi_coef(i,k)
|
||
|
|
enddo
|
||
|
|
endif
|
||
|
|
enddo
|
||
|
|
call write_int(output_determinants,N_det_ref, 'Number of determinants in the reference')
|
||
|
|
|
||
|
|
END_PROVIDER
|
||
|
|
|