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Fixed wrong plugin location
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@ -1,6 +0,0 @@
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[dmc_delta_h]
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type: double precision
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doc: Dressing matrix obtained from DMC
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size: (determinants.n_det)
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interface: ezfio, provider
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@ -1,3 +0,0 @@
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selectors_full
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generators_full
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davidson_dressed
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@ -1,19 +0,0 @@
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program diagonalize_h
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implicit none
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BEGIN_DOC
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! Program that extracts the lowest states of the Hamiltonian dressed by the QMC
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! dressing vector stored in :option:`dmc_dressing dmc_delta_h`
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!
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END_DOC
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read_wf = .True.
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touch read_wf
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call routine
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call save_wavefunction_general(N_det,N_states,psi_det_sorted,size(psi_coef_sorted,1),psi_coef_sorted)
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end
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subroutine routine
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implicit none
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psi_coef(1:N_det,1) = ci_eigenvectors_dressed(1:N_det,1)
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print*,'N_det = ',N_det
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SOFT_TOUCH psi_coef
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end
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@ -1,24 +0,0 @@
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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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l = dressed_column_idx(1)
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do j = 1, n_det
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dressing_column_h(j,1) = 0.5d0*dmc_delta_h(j)
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dressing_column_h(l,1) -= 0.5d0 * psi_coef(j,1) * dmc_delta_h(j) /psi_coef(l,1)
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enddo
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END_PROVIDER
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@ -1,7 +1,6 @@
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perturbation
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perturbation
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zmq
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zmq
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mpi
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mpi
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davidson_undressed
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iterations
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iterations
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two_body_rdm
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two_body_rdm
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csf
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csf
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@ -60,9 +60,11 @@ END_PROVIDER
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CI_eigenvectors_dressed(i,j) = psi_coef(i,j)
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CI_eigenvectors_dressed(i,j) = psi_coef(i,j)
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enddo
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enddo
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enddo
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enddo
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logical :: converged
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converged = .False.
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call davidson_diag_HS2(psi_det,CI_eigenvectors_dressed, CI_eigenvectors_s2_dressed,&
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call davidson_diag_HS2(psi_det,CI_eigenvectors_dressed, CI_eigenvectors_s2_dressed,&
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size(CI_eigenvectors_dressed,1), CI_electronic_energy_dressed,&
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size(CI_eigenvectors_dressed,1), CI_electronic_energy_dressed,&
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N_det,min(N_det,N_states),min(N_det,N_states_diag),N_int,1)
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N_det,min(N_det,N_states),min(N_det,N_states_diag),N_int,1,converged)
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else if (diag_algorithm == "Lapack") then
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else if (diag_algorithm == "Lapack") then
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@ -156,7 +158,8 @@ subroutine diagonalize_CI_dressed
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! eigenstates of the CI matrix
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! eigenstates of the CI matrix
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END_DOC
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END_DOC
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integer :: i,j
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integer :: i,j
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PROVIDE delta_ij
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! PROVIDE delta_ij
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PROVIDE dressing_column_h
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do j=1,N_states
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do j=1,N_states
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do i=1,N_det
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do i=1,N_det
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psi_coef(i,j) = CI_eigenvectors_dressed(i,j)
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psi_coef(i,j) = CI_eigenvectors_dressed(i,j)
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@ -1,3 +1,4 @@
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cipsi
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cipsi
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davidson_undressed
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selectors_full
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selectors_full
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generators_full
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generators_full
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