mirror of
https://github.com/LCPQ/quantum_package
synced 2024-06-30 00:44:28 +02:00
291 lines
8.8 KiB
Fortran
291 lines
8.8 KiB
Fortran
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BEGIN_PROVIDER [ integer, mrmode ]
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&BEGIN_PROVIDER [ logical, old_lambda ]
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&BEGIN_PROVIDER [ logical, no_mono_dressing ]
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implicit none
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CHARACTER(len=255) :: test
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CALL get_environment_variable("OLD_LAMBDA", test)
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old_lambda = trim(test) /= "" .and. trim(test) /= "0"
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CALL get_environment_variable("NO_MONO_DRESSING", test)
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no_mono_dressing = trim(test) /= "" .and. trim(test) /= "0"
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print *, "old", old_lambda, "mono", no_mono_dressing
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mrmode = 0
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, lambda_mrcc_old, (N_states,psi_det_size) ]
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&BEGIN_PROVIDER [ integer, lambda_mrcc_pt2_old, (0: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
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double precision :: ihpsi_current(N_states)
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integer :: i_pert_count
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double precision :: hii, lambda_pert
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integer :: N_lambda_mrcc_pt2
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double precision, parameter :: x = 2.d0
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i_pert_count = 0
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lambda_mrcc_old = 0.d0
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N_lambda_mrcc_pt2 = 0
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lambda_mrcc_pt2_old(0) = 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, psi_ref_coef, N_int, N_det_ref, &
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size(psi_ref_coef,1), N_states,ihpsi_current)
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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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if (ihpsi_current(k) == 0.d0) then
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ihpsi_current(k) = 1.d-32
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endif
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lambda_mrcc_old(k,i) = psi_non_ref_coef(i,k)/ihpsi_current(k)
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if ( dabs(psi_non_ref_coef(i,k)*ihpsi_current(k)) < 1.d-5 ) then
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i_pert_count += 1
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lambda_mrcc_old(k,i) = 0.d0
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if (lambda_mrcc_pt2_old(N_lambda_mrcc_pt2) /= i) then
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N_lambda_mrcc_pt2 += 1
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lambda_mrcc_pt2_old(N_lambda_mrcc_pt2) = i
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endif
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! lambda_pert = 1.d0 / (psi_ref_energy_diagonalized(k)-hii)
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! if((ihpsi_current(k) * lambda_pert) < 0.5d0 * psi_non_ref_coef_restart(i,k) ) then
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! lambda_mrcc_old(k,i) = 0.d0
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! endif
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endif
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if (lambda_mrcc_old(k,i) > x) then
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lambda_mrcc_old(k,i) = x
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else if (lambda_mrcc_old(k,i) < -x) then
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lambda_mrcc_old(k,i) = -x
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endif
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enddo
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enddo
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lambda_mrcc_pt2_old(0) = N_lambda_mrcc_pt2
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print*,'N_det_non_ref = ',N_det_non_ref
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print*,'Number of ignored determinants = ',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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print*,'lambda min/max = ',maxval(dabs(lambda_mrcc_old)), minval(dabs(lambda_mrcc_old))
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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 [ integer, lambda_mrcc_pt2, (0: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
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double precision :: ihpsi_current(N_states)
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integer :: i_pert_count
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double precision :: hii, lambda_pert
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integer :: N_lambda_mrcc_pt2
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integer :: histo(200), j
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histo = 0
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if(old_lambda) then
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lambda_mrcc = lambda_mrcc_old
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lambda_mrcc_pt2 = lambda_mrcc_pt2_old
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else
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i_pert_count = 0
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lambda_mrcc = 0.d0
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N_lambda_mrcc_pt2 = 0
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lambda_mrcc_pt2(0) = 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, psi_ref_coef, N_int, N_det_ref,&
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size(psi_ref_coef,1), N_states,ihpsi_current)
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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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if (ihpsi_current(k) == 0.d0) then
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ihpsi_current(k) = 1.d-32
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endif
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lambda_mrcc(k,i) = min(0.d0,psi_non_ref_coef(i,k)/ihpsi_current(k) )
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lambda_pert = 1.d0 / (psi_ref_energy_diagonalized(k)-hii)
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if (lambda_pert / lambda_mrcc(k,i) < 0.5d0) then
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i_pert_count += 1
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lambda_mrcc(k,i) = 0.d0
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if (lambda_mrcc_pt2(N_lambda_mrcc_pt2) /= i) then
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N_lambda_mrcc_pt2 += 1
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lambda_mrcc_pt2(N_lambda_mrcc_pt2) = i
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endif
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endif
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j = int(lambda_mrcc(k,i) * 100)
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if(j < -200) j = -200
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if(j > 200) j = 200
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histo(j) += 1
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enddo
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enddo
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lambda_mrcc_pt2(0) = N_lambda_mrcc_pt2
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end if
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! do i=-200,200
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! print *, i, histo(i)
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! end do
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print*,'N_det_non_ref = ',N_det_non_ref
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!print*,'Number of ignored determinants = ',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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print*,'lambda max = ',maxval(dabs(lambda_mrcc))
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, hij_mrcc, (N_det_non_ref,N_det_ref) ]
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implicit none
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BEGIN_DOC
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! < ref | H | Non-ref > matrix
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END_DOC
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integer :: i_I, k_sd
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do i_I=1,N_det_ref
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do k_sd=1,N_det_non_ref
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call i_h_j(psi_ref(1,1,i_I),psi_non_ref(1,1,k_sd),N_int,hij_mrcc(k_sd,i_I))
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, delta_ij, (N_states,N_det_non_ref,N_det_ref) ]
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&BEGIN_PROVIDER [ double precision, delta_ii, (N_states,N_det_ref) ]
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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_states,N_det_non_ref,N_det_ref)
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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(istate,ii)
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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(istate,jj,ii)
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h_matrix_dressed(j,i,istate) += delta_ij(istate,jj,ii)
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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(lambda)
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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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double precision, intent(in) :: lambda
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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) = lambda * CI_eigenvectors_dressed(i,j) + (1.d0 - lambda) * psi_coef(i,j)
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enddo
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call normalize(psi_coef(1,j), N_det)
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enddo
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SOFT_TOUCH psi_coef
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end
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