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quantum_package/plugins/Psiref_threshold/psi_ref.irp.f
2016-12-29 22:00:41 +01:00

67 lines
2.1 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 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=0.01d0
! 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
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
double precision, parameter :: threshold=0.01d0
call find_reference(threshold, N_det_ref, idx_ref)
do l=1,N_states
do i=1,N_det_ref
psi_ref_coef(i,l) = psi_coef(idx_ref(i), l)
enddo
enddo
do i=1,N_det_ref
psi_ref(:,:,i) = psi_det(:,:,idx_ref(i))
enddo
call write_int(output_determinants,N_det_ref, 'Number of determinants in the reference')
END_PROVIDER