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https://gitlab.com/scemama/qp_plugins_scemama.git
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77 lines
1.5 KiB
Fortran
77 lines
1.5 KiB
Fortran
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! ---
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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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BEGIN_DOC
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! \Delta_{state-specific}. \Psi
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! Diagonal element is divided by 2 because Delta = D + D^t
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END_DOC
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implicit none
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integer :: i,ii,k,j, l
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double precision :: f, tmp
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double precision, allocatable :: delta(:)
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allocate(delta(N_det))
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delta(1:N_det) = dmc_delta_h(1:N_det,1)
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call dset_order(delta,psi_bilinear_matrix_order_reverse,N_det)
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dressing_column_h(:,:) = 0.d0
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dressing_column_s(:,:) = 0.d0
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l = dressed_column_idx(1)
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do j = 1, n_det
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if(j == l) cycle
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dressing_column_h(j,1) = delta(j)
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dressing_column_h(l,1) -= psi_coef(j,1) * delta(j) / psi_coef(l,1)
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enddo
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dressing_column_h(l,1) += delta(l)
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dressing_column_h(l,1) *= 0.5d0
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deallocate(delta)
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [ double precision, dressing_delta, (N_det, N_states) ]
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BEGIN_DOC
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!
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! dressing_delta is:
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! [\delta_K]_I = < I | \tilde{H} - H | \Phi_K >
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!
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END_DOC
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implicit none
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integer :: i, j, k
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double precision, allocatable :: delta(:,:)
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dressing_delta(1:N_det,1:N_states) = 0.d0
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allocate(delta(N_det,N_states))
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do k = 1, N_states
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do j = 1, N_det
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delta(j,k) = dmc_delta_h(j,k)
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enddo
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call dset_order(delta(1:N_det,k), psi_bilinear_matrix_order_reverse, N_det)
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do j = 1, N_det
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dressing_delta(j,k) = delta(j,k)
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enddo
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enddo
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deallocate(delta)
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END_PROVIDER
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! ---
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