189 lines
4.5 KiB
Fortran
189 lines
4.5 KiB
Fortran
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! ---
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BEGIN_PROVIDER [ double precision, CI_energy_nonsym_dressed, (N_states_diag) ]
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BEGIN_DOC
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! N_states lowest eigenvalues of the CI matrix
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END_DOC
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implicit none
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integer :: j
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character*(8) :: st
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call write_time(6)
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do j = 1, min(N_det, N_states_diag)
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CI_energy_nonsym_dressed(j) = CI_electronic_energy_nonsym_dressed(j) + nuclear_repulsion
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enddo
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do j = 1, min(N_det, N_states)
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write(st, '(I4)') j
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call write_double(6, CI_energy_nonsym_dressed(j), 'Energy of state '//trim(st))
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enddo
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [ double precision, CI_electronic_energy_nonsym_dressed, (N_states_diag) ]
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&BEGIN_PROVIDER [ double precision, CI_eigenvectors_nonsym_dressed, (N_det,N_states_diag) ]
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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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implicit none
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logical :: converged
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integer :: i, j, k
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integer :: i_other_state
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integer :: i_state
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logical, allocatable :: good_state_array(:)
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integer, allocatable :: index_good_state_array(:)
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double precision, allocatable :: eigenvectors(:,:), eigenvalues(:)
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PROVIDE threshold_nonsym_davidson nthreads_davidson
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! Guess values for the "N_states" states of the CI_eigenvectors_nonsym_dressed
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do j = 1, min(N_states, N_det)
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do i = 1, N_det
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CI_eigenvectors_nonsym_dressed(i,j) = psi_coef(i,j)
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enddo
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enddo
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do j = min(N_states, N_det)+1, N_states_diag
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do i = 1, N_det
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CI_eigenvectors_nonsym_dressed(i,j) = 0.d0
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enddo
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enddo
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! ---
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if(diag_algorithm == "Davidson") then
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ASSERT(n_states_diag .lt. n_states)
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do j = 1, min(N_states, N_det)
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do i = 1, N_det
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CI_eigenvectors_nonsym_dressed(i,j) = psi_coef(i,j)
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enddo
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enddo
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converged = .False.
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call davidson_diag_nonsym_h( psi_det, CI_eigenvectors_nonsym_dressed &
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, size(CI_eigenvectors_nonsym_dressed, 1) &
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, CI_electronic_energy_nonsym_dressed &
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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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allocate(eigenvectors(size(H_matrix_nonsym_dressed, 1),N_det))
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allocate(eigenvalues(N_det))
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call diag_nonsym_right( N_det, H_matrix_nonsym_dressed, size(H_matrix_nonsym_dressed, 1) &
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, eigenvectors, size(eigenvectors, 1), eigenvalues, size(eigenvalues, 1) )
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CI_electronic_energy_nonsym_dressed(:) = 0.d0
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! Select the "N_states_diag" states of lowest energy
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do j = 1, min(N_det, N_states_diag)
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do i = 1, N_det
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CI_eigenvectors_nonsym_dressed(i,j) = eigenvectors(i,j)
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enddo
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CI_electronic_energy_nonsym_dressed(j) = eigenvalues(j)
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enddo
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deallocate(eigenvectors, eigenvalues)
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! --- ---
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endif
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! ---
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END_PROVIDER
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! ---
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subroutine diagonalize_CI_nonsym_dressed()
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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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implicit none
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integer :: i, j
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PROVIDE dressing_delta
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do j = 1, N_states
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do i = 1, N_det
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psi_coef(i,j) = CI_eigenvectors_nonsym_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 subroutine diagonalize_CI_nonsym_dressed
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! ---
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BEGIN_PROVIDER [ double precision, H_matrix_nonsym_dressed, (N_det,N_det) ]
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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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implicit none
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integer :: i, j, l, k
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double precision :: f
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H_matrix_nonsym_dressed(1:N_det,1:N_det) = h_matrix_all_dets(1:N_det,1:N_det)
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if(N_states == 1) then
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! !symmetric formula
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! l = dressed_column_idx(1)
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! f = 1.0d0/psi_coef(l,1)
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! do i=1,N_det
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! h_matrix_nonsym_dressed(i,l) += dressing_column_h(i,1) *f
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! h_matrix_nonsym_dressed(l,i) += dressing_column_h(i,1) *f
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! enddo
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! l = dressed_column_idx(1)
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! f = 1.0d0 / psi_coef(l,1)
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! do j = 1, N_det
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! H_matrix_nonsym_dressed(j,l) += f * dressing_delta(j,1)
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! enddo
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k = 1
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l = 1
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f = overlap_states_inv(k,l)
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do j = 1, N_det
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do i = 1, N_det
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H_matrix_nonsym_dressed(i,j) = H_matrix_nonsym_dressed(i,j) + f * dressing_delta(i,k) * psi_coef(j,l)
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enddo
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enddo
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else
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do k = 1, N_states
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do l = 1, N_states
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f = overlap_states_inv(k,l)
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do j = 1, N_det
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do i = 1, N_det
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H_matrix_nonsym_dressed(i,j) = H_matrix_nonsym_dressed(i,j) + f * dressing_delta(i,k) * psi_coef(j,l)
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enddo
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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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! ---
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