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MRCC Almost corrected

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This commit is contained in:
Anthony Scemama 2018-07-30 16:37:51 +02:00
parent ffb591f6d7
commit 7298ba2b66
1 changed files with 10 additions and 5 deletions
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15
plugins/mrcepa0/dressing_vector.irp.f
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@ -6,20 +6,25 @@
BEGIN_DOC BEGIN_DOC
! Null dressing vectors ! Null dressing vectors
END_DOC END_DOC
dressing_column_h(:,:) = 0.d0
dressing_column_s(:,:) = 0.d0
integer :: i,ii,k,j,jj, l integer :: i,ii,k,j,jj, l
double precision :: f, tmp double precision :: f, tmp
double precision, external :: u_dot_v double precision, external :: u_dot_v
dressing_column_h(:,:) = 0.d0
dressing_column_s(:,:) = 0.d0
do k=1,N_states do k=1,N_states
l = dressed_column_idx(k) l = dressed_column_idx(k)
do jj = 1, n_det_non_ref f = -1.d0/psi_coef(l,k)
do jj=1,N_det_non_ref
j = idx_non_ref(jj) j = idx_non_ref(jj)
dressing_column_h(j,k) = delta_ij (k,jj) dressing_column_h(j,k) = 2.d0*delta_ij (k,jj)
dressing_column_s(j,k) = delta_ij_s2(k,jj) dressing_column_s(j,k) = 2.d0*delta_ij_s2(k,jj)
dressing_column_h(l,k) += psi_coef(j,k) * delta_ij(k,jj)
dressing_column_s(l,k) += psi_coef(j,k) * delta_ij_s2(k,jj)
enddo enddo
dressing_column_h(l,k) *= f
dressing_column_s(l,k) *= f
enddo enddo
END_PROVIDER END_PROVIDER