mirror of
https://github.com/LCPQ/quantum_package
synced 2024-07-04 02:16:02 +02:00
38 lines
1.0 KiB
Fortran
38 lines
1.0 KiB
Fortran
BEGIN_PROVIDER [ integer, nalp ]
|
|
&BEGIN_PROVIDER [ integer, ninc ]
|
|
nalp = 0
|
|
ninc = 0
|
|
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
|
|
dressing_column_h(:,:) = 0.d0
|
|
dressing_column_s(:,:) = 0.d0
|
|
|
|
integer :: i,ii,k,j,jj, l
|
|
double precision :: f, tmp
|
|
double precision, external :: u_dot_v
|
|
|
|
do k=1,N_states
|
|
l = dressed_column_idx(k)
|
|
f = 1.d0/psi_coef(l,k)
|
|
do jj = 1, n_det
|
|
j = jj !idx_non_ref(jj)
|
|
dressing_column_h(j,k) = delta_ij (k,jj,1) * f
|
|
dressing_column_s(j,k) = delta_ij (k,jj,2) * f!delta_ij_s2(k,jj)
|
|
enddo
|
|
tmp = u_dot_v(dressing_column_h(1,k), psi_coef(1,k), N_det)
|
|
dressing_column_h(l,k) -= tmp * f
|
|
tmp = u_dot_v(dressing_column_s(1,k), psi_coef(1,k), N_det)
|
|
dressing_column_s(l,k) -= tmp * f
|
|
enddo
|
|
print *, "NALP", nalp
|
|
print *, "NINC", ninc
|
|
print *, "DELTA_IJ", dressing_column_h(:10,1)
|
|
END_PROVIDER
|
|
|