mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-23 12:56:14 +01:00
175 lines
4.6 KiB
Fortran
175 lines
4.6 KiB
Fortran
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BEGIN_PROVIDER [ double precision, lambda_mrcc, (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>
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END_DOC
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integer :: i,k
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double precision :: ihpsi(N_states)
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do i=1,N_det_non_cas
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call i_h_psi(psi_non_cas(1,1,i), psi_cas, psi_cas_coef, N_int, N_det_cas, &
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size(psi_cas_coef,1), n_states, ihpsi)
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double precision :: hij
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do k=1,N_states
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if (dabs(ihpsi(k)) > 1.d-5) then
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lambda_mrcc(k,i) = psi_non_cas_coef(i,k)/ihpsi(k)
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lambda_mrcc(k,i) = min( lambda_mrcc (k,i),0.d0 )
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else
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lambda_mrcc(k,i) = 0.d0
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endif
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ character*(32), dressing_type ]
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implicit none
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BEGIN_DOC
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! [ Simple | MRCC ]
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END_DOC
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dressing_type = "MRCC"
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, delta_ij_non_cas, (N_det_non_cas, N_det_non_cas,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_cas = 0.d0
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call H_apply_mrcc_simple(delta_ij_non_cas,N_det_non_cas)
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, delta_ij, (N_det,N_det,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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if (dressing_type == "MRCC") then
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call H_apply_mrcc(delta_ij,N_det)
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else if (dressing_type == "Simple") then
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do m=1,N_states
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do j=1,N_det_non_cas
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do i=1,N_det_non_cas
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delta_ij(idx_non_cas(i),idx_non_cas(j),m) = delta_ij_non_cas(i,j,m)
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enddo
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enddo
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enddo
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endif
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, h_matrix_dressed, (N_det,N_det) ]
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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
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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) = h_matrix_all_dets(i,j) + delta_ij(i,j,1)
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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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