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quantum_package/plugins/Psiref_threshold/psi_ref.irp.f

42 lines
1.2 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 amplitudes > 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
double precision :: t(N_states)
N_det_ref = 0
do l = 1, N_states
t(l) = threshold * abs_psi_coef_max(l)
enddo
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(l))
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