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