mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-26 22:33:57 +01:00
74 lines
1.9 KiB
Fortran
74 lines
1.9 KiB
Fortran
|
|
BEGIN_PROVIDER [ double precision, dressing_column_h, (N_det,N_states) ]
|
|
&BEGIN_PROVIDER [ double precision, dressing_column_s, (N_det,N_states) ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! \Delta_{state-specific}. \Psi
|
|
END_DOC
|
|
|
|
integer :: i,ii,k,j, l
|
|
double precision :: f, tmp
|
|
double precision, external :: u_dot_v
|
|
logical, external :: detEq
|
|
|
|
dressing_column_h(:,:) = 0.d0
|
|
dressing_column_s(:,:) = 0.d0
|
|
|
|
do k=1,N_states
|
|
integer :: jj
|
|
l = dressed_column_idx(k)
|
|
do jj=1,N_det_non_ref
|
|
j = idx_non_ref(jj)
|
|
dressing_column_h(j,k) = delta_ij (k,jj)
|
|
dressing_column_s(j,k) = delta_ij_s2(k,jj)
|
|
dressing_column_h(l,k) -= 0.5d0 * psi_coef(j,k) * delta_ij(k,jj) /psi_coef(l,k)
|
|
enddo
|
|
enddo
|
|
|
|
END_PROVIDER
|
|
|
|
|
|
|
|
|
|
! BEGIN_PROVIDER [ double precision, dressing_column_h, (N_det,N_states) ]
|
|
!&BEGIN_PROVIDER [ double precision, dressing_column_s, (N_det,N_states) ]
|
|
! implicit none
|
|
! BEGIN_DOC
|
|
! ! Null dressing vectors
|
|
! END_DOC
|
|
!
|
|
! integer :: i,ii,k,j,jj, l
|
|
! double precision :: f, tmp
|
|
! double precision, external :: u_dot_v
|
|
!
|
|
! dressing_column_h(:,:) = 0.d0
|
|
! dressing_column_s(:,:) = 0.d0
|
|
! do k=1,N_states
|
|
! l = dressed_column_idx(k)
|
|
! f = 1.d0/psi_coef(l,k)
|
|
!
|
|
! do jj=1,N_det_non_ref
|
|
! j = idx_non_ref(jj)
|
|
! if (j /= l) then
|
|
! dressing_column_h(j,k) = 2.d0*delta_ij (k,jj)
|
|
! dressing_column_s(j,k) = 2.d0*delta_ij_s2(k,jj)
|
|
! else
|
|
! dressing_column_h(j,k) = delta_ij (k,jj)
|
|
! dressing_column_s(j,k) = delta_ij_s2(k,jj)
|
|
! endif
|
|
! enddo
|
|
!
|
|
! double precision :: h,s2
|
|
! h = u_dot_v (dressing_column_h(1,k), psi_coef(1,k), N_det) - psi_coef(l,k) * dressing_column_h(l,k)
|
|
! s2 = u_dot_v (dressing_column_s(1,k), psi_coef(1,k), N_det) - psi_coef(l,k) * dressing_column_s(l,k)
|
|
!
|
|
! dressing_column_h(l,k) = dressing_column_h(l,k) - 0.5d0 * h
|
|
! dressing_column_s(l,k) = dressing_column_s(l,k) - 0.5d0 * s2
|
|
!
|
|
! dressing_column_h(:,k) *= f
|
|
! dressing_column_s(:,k) *= f
|
|
!
|
|
! enddo
|
|
!END_PROVIDER
|
|
!
|