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https://gitlab.com/scemama/qp_plugins_scemama.git
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fcbb5122f2
# Conflicts: # devel/dmc_dress/EZFIO.cfg # devel/dmc_dress/dressing_vector.irp.f # devel/qmcchem/save_for_qmcchem.irp.f
112 lines
2.4 KiB
Fortran
112 lines
2.4 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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BEGIN_PROVIDER [ double precision, dmc_delta_htc , (n_det) ]
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implicit none
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BEGIN_DOC
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! Dressing matrix obtained from H_TC
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END_DOC
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logical :: has
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PROVIDE ezfio_filename
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if (mpi_master) then
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if (size(dmc_delta_htc) == 0) return
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call ezfio_has_dmc_dress_dmc_delta_htc(has)
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if (has) then
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write(6,'(A)') '.. >>>>> [ IO READ: dmc_delta_htc ] <<<<< ..'
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call ezfio_get_dmc_dress_dmc_delta_htc(dmc_delta_htc)
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else
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dmc_delta_htc(:) = 0.d0
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endif
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endif
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IRP_IF MPI_DEBUG
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print *, irp_here, mpi_rank
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call MPI_BARRIER(MPI_COMM_WORLD, ierr)
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IRP_ENDIF
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IRP_IF MPI
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include 'mpif.h'
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integer :: ierr
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call MPI_BCAST( dmc_delta_htc, (n_det), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
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if (ierr /= MPI_SUCCESS) then
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stop 'Unable to read dmc_delta_htc with MPI'
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endif
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IRP_ENDIF
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call write_time(6)
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END_PROVIDER
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