mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-08 07:03:57 +01:00
262 lines
7.8 KiB
Fortran
262 lines
7.8 KiB
Fortran
BEGIN_PROVIDER [integer, pert_determinants, (N_states, psi_det_size) ]
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, lambda_mrcc, (N_states,psi_det_size) ]
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&BEGIN_PROVIDER [ double precision, lambda_pert, (N_states,psi_det_size) ]
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implicit none
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BEGIN_DOC
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! cm/<Psi_0|H|D_m> or perturbative 1/Delta_E(m)
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END_DOC
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integer :: i,k,j
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double precision :: ihpsi(N_states), hii,delta_e_eff,ihpsi_current(N_states),hij
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integer :: i_ok,i_pert,i_pert_count
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i_ok = 0
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double precision :: phase_restart(N_states),tmp
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do k = 1, N_states
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phase_restart(k) = dsign(1.d0,psi_ref_coef_restart(1,k)/psi_ref_coef(1,k))
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enddo
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i_pert_count = 0
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do i=1,N_det_non_ref
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call i_h_psi(psi_non_ref(1,1,i), psi_ref_restart, psi_ref_coef_restart, N_int, N_det_ref,&
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size(psi_ref_coef_restart,1), n_states, ihpsi)
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call i_H_j(psi_non_ref(1,1,i),psi_non_ref(1,1,i),N_int,hii)
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do k=1,N_states
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lambda_pert(k,i) = 1.d0 / (psi_ref_energy_diagonalized(k)-hii)
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call i_h_psi(psi_non_ref(1,1,i), psi_ref, psi_ref_coef, N_int, N_det_ref,size(psi_ref_coef,1), n_states, ihpsi_current)
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tmp = psi_non_ref_coef(i,k)/ihpsi_current(k)
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i_pert = 1
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if((ihpsi(k) * lambda_pert(k,i))/psi_non_ref_coef_restart(i,k) .ge. 0.5d0 &
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.and. (ihpsi(k) * lambda_pert(k,i))/psi_non_ref_coef_restart(i,k) > 0.d0 )then ! test on the first order coefficient
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i_pert = 0
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endif
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do j = 1, N_det_ref
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call i_H_j(psi_non_ref(1,1,i),psi_ref(1,1,j),N_int,hij)
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if(dabs(hij * tmp).ge.0.5d0)then
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i_pert_count +=1
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i_pert = 1
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exit
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endif
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enddo
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if( i_pert == 1)then
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pert_determinants(k,i) = i_pert
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endif
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if(pert_determinants(k,i) == 1)then
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i_ok +=1
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lambda_mrcc(k,i) = lambda_pert(k,i)
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else
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lambda_mrcc(k,i) = psi_non_ref_coef(i,k)/ihpsi_current(k)
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endif
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enddo
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enddo
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!if(oscillations)then
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! print*,'AVERAGING the lambda_mrcc with those of the previous iterations'
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! do i = 1, N_det_non_ref
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! do k = 1, N_states
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! double precision :: tmp
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! tmp = lambda_mrcc(k,i)
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! lambda_mrcc(k,i) += lambda_mrcc_tmp(k,i)
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! lambda_mrcc(k,i) = lambda_mrcc(k,i) * 0.5d0
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! if(dabs(tmp - lambda_mrcc(k,i)).ge.1.d-9)then
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! print*,''
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! print*,'i = ',i
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! print*,'psi_non_ref_coef(i,k) = ',psi_non_ref_coef(i,k)
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! print*,'lambda_mrcc(k,i) = ',lambda_mrcc(k,i)
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! print*,' tmp = ',tmp
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! endif
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! enddo
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! enddo
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!endif
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print*,'N_det_non_ref = ',N_det_non_ref
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print*,'Number of Perturbatively treated determinants = ',i_ok
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print*,'i_pert_count = ',i_pert_count
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print*,'psi_coef_ref_ratio = ',psi_ref_coef(2,1)/psi_ref_coef(1,1)
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, lambda_mrcc_tmp, (N_states,psi_det_size) ]
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implicit none
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lambda_mrcc_tmp = 0.d0
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END_PROVIDER
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BEGIN_PROVIDER [ logical, oscillations ]
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implicit none
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oscillations = .False.
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END_PROVIDER
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!BEGIN_PROVIDER [ double precision, delta_ij_non_ref, (N_det_non_ref, N_det_non_ref,N_states) ]
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!implicit none
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!BEGIN_DOC
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!! Dressing matrix in SD basis
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!END_DOC
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!delta_ij_non_ref = 0.d0
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!call H_apply_mrcc_simple(delta_ij_non_ref,N_det_non_ref)
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!END_PROVIDER
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BEGIN_PROVIDER [ double precision, delta_ij, (N_det_ref,N_det_non_ref,N_states) ]
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&BEGIN_PROVIDER [ double precision, delta_ii, (N_det_ref,N_states) ]
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implicit none
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BEGIN_DOC
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! Dressing matrix in N_det basis
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END_DOC
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integer :: i,j,m
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delta_ij = 0.d0
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delta_ii = 0.d0
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call H_apply_mrcc(delta_ij,delta_ii,N_det_ref,N_det_non_ref)
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double precision :: max_delta
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double precision :: accu
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integer :: imax,jmax
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max_delta = 0.d0
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accu = 0.d0
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do i = 1, N_det_ref
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do j = 1, N_det_non_ref
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accu += psi_non_ref_coef(j,1) * psi_ref_coef(i,1) * delta_ij(i,j,1)
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if(dabs(delta_ij(i,j,1)).gt.max_delta)then
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max_delta = dabs(delta_ij(i,j,1))
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imax = i
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jmax = j
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endif
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enddo
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enddo
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print*,''
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print*,''
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print*,'<psi| Delta H |psi> = ',accu
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print*,'MAX VAL OF DRESING = ',delta_ij(imax,jmax,1)
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print*,'imax,jmax = ',imax,jmax
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print*,'psi_ref_coef(imax,1) = ',psi_ref_coef(imax,1)
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print*,'psi_non_ref_coef(jmax,1) = ',psi_non_ref_coef(jmax,1)
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do i = 1, N_det_ref
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print*,'delta_ii(i,1) = ',delta_ii(i,1)
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, h_matrix_dressed, (N_det,N_det,N_states) ]
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implicit none
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BEGIN_DOC
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! Dressed H with Delta_ij
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END_DOC
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integer :: i, j,istate,ii,jj
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do istate = 1,N_states
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do j=1,N_det
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do i=1,N_det
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h_matrix_dressed(i,j,istate) = h_matrix_all_dets(i,j)
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enddo
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enddo
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do ii = 1, N_det_ref
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i =idx_ref(ii)
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h_matrix_dressed(i,i,istate) += delta_ii(ii,istate)
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do jj = 1, N_det_non_ref
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j =idx_non_ref(jj)
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h_matrix_dressed(i,j,istate) += delta_ij(ii,jj,istate)
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h_matrix_dressed(j,i,istate) += delta_ij(ii,jj,istate)
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enddo
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, CI_electronic_energy_dressed, (N_states_diag) ]
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&BEGIN_PROVIDER [ double precision, CI_eigenvectors_dressed, (N_det,N_states_diag) ]
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&BEGIN_PROVIDER [ double precision, CI_eigenvectors_s2_dressed, (N_states_diag) ]
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implicit none
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BEGIN_DOC
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! Eigenvectors/values of the CI matrix
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END_DOC
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integer :: i,j
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do j=1,N_states_diag
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do i=1,N_det
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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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if (diag_algorithm == "Davidson") then
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integer :: istate
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istate = 1
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call davidson_diag_mrcc(psi_det,CI_eigenvectors_dressed,CI_electronic_energy_dressed,&
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size(CI_eigenvectors_dressed,1),N_det,N_states_diag,N_int,output_determinants,istate)
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else if (diag_algorithm == "Lapack") then
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double precision, allocatable :: eigenvectors(:,:), eigenvalues(:)
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allocate (eigenvectors(size(H_matrix_dressed,1),N_det))
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allocate (eigenvalues(N_det))
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call lapack_diag(eigenvalues,eigenvectors, &
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H_matrix_dressed,size(H_matrix_dressed,1),N_det)
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CI_electronic_energy_dressed(:) = 0.d0
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do i=1,N_det
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CI_eigenvectors_dressed(i,1) = eigenvectors(i,1)
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enddo
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integer :: i_state
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double precision :: s2
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i_state = 0
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if (s2_eig) then
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do j=1,N_det
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call get_s2_u0(psi_det,eigenvectors(1,j),N_det,N_det,s2)
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if(dabs(s2-expected_s2).le.0.3d0)then
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i_state += 1
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do i=1,N_det
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CI_eigenvectors_dressed(i,i_state) = eigenvectors(i,j)
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enddo
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CI_electronic_energy_dressed(i_state) = eigenvalues(j)
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CI_eigenvectors_s2_dressed(i_state) = s2
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endif
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if (i_state.ge.N_states_diag) then
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exit
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endif
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enddo
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else
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do j=1,N_states_diag
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call get_s2_u0(psi_det,eigenvectors(1,j),N_det,N_det,s2)
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i_state += 1
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do i=1,N_det
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CI_eigenvectors_dressed(i,i_state) = eigenvectors(i,j)
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enddo
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CI_electronic_energy_dressed(i_state) = eigenvalues(j)
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CI_eigenvectors_s2_dressed(i_state) = s2
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enddo
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endif
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deallocate(eigenvectors,eigenvalues)
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endif
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, CI_energy_dressed, (N_states_diag) ]
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implicit none
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BEGIN_DOC
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! N_states lowest eigenvalues of the dressed CI matrix
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END_DOC
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integer :: j
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character*(8) :: st
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call write_time(output_determinants)
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do j=1,N_states_diag
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CI_energy_dressed(j) = CI_electronic_energy_dressed(j) + nuclear_repulsion
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enddo
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END_PROVIDER
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subroutine diagonalize_CI_dressed
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implicit none
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BEGIN_DOC
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! Replace the coefficients of the CI states by the coefficients of the
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! eigenstates of the CI matrix
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END_DOC
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integer :: i,j
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do j=1,N_states_diag
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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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enddo
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enddo
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SOFT_TOUCH psi_coef
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end
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