mirror of
https://github.com/LCPQ/quantum_package
synced 2024-08-27 23:11:46 +02:00
161 lines
5.4 KiB
Fortran
161 lines
5.4 KiB
Fortran
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 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(6)
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do j=1,min(N_det,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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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_dressed(j),'Energy of state '//trim(st))
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call write_double(6,CI_eigenvectors_s2_dressed(j),'S^2 of state '//trim(st))
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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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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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double precision :: ovrlp,u_dot_v
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integer :: i_good_state
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integer, allocatable :: index_good_state_array(:)
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logical, allocatable :: good_state_array(:)
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double precision, allocatable :: s2_values_tmp(:)
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integer :: i_other_state
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double precision, allocatable :: eigenvectors(:,:), eigenvectors_s2(:,:), eigenvalues(:)
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integer :: i_state
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double precision :: e_0
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integer :: i,j,k,mrcc_state
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double precision, allocatable :: s2_eigvalues(:)
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double precision, allocatable :: e_array(:)
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integer, allocatable :: iorder(:)
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PROVIDE threshold_davidson nthreads_davidson
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! Guess values for the "N_states" states of the CI_eigenvectors_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_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_dressed(i,j) = 0.d0
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enddo
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enddo
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if (diag_algorithm == "Davidson") then
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allocate (eigenvectors(size(CI_eigenvectors_dressed,1),size(CI_eigenvectors_dressed,2)),&
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eigenvectors_s2(size(CI_eigenvectors_dressed,1),size(CI_eigenvectors_dressed,2)),&
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eigenvalues(size(CI_electronic_energy_dressed,1)))
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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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eigenvectors(i,j) = psi_coef(i,j)
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enddo
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enddo
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do mrcc_state=1,N_states
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do j=mrcc_state,min(N_states,N_det)
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do i=1,N_det
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eigenvectors(i,j) = psi_coef(i,j)
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enddo
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enddo
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call davidson_diag_HS2(psi_det,eigenvectors, eigenvectors_s2, &
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size(eigenvectors,1), &
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eigenvalues,N_det,min(N_det,N_states),min(N_det,N_states_diag),N_int,&
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mrcc_state)
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CI_eigenvectors_dressed(1:N_det,mrcc_state) = eigenvectors(1:N_det,mrcc_state)
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CI_electronic_energy_dressed(mrcc_state) = eigenvalues(mrcc_state)
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enddo
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do k=N_states+1,N_states_diag
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CI_eigenvectors_dressed(1:N_det,k) = eigenvectors(1:N_det,k)
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CI_electronic_energy_dressed(k) = eigenvalues(k)
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enddo
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call u_0_S2_u_0(CI_eigenvectors_s2_dressed,CI_eigenvectors_dressed,N_det,psi_det,N_int,&
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N_states_diag,size(CI_eigenvectors_dressed,1))
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deallocate (eigenvectors,eigenvalues)
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else if (diag_algorithm == "Lapack") then
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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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do j=1,min(N_states,N_det)
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do i=1,N_det
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eigenvectors(i,j) = psi_coef(i,j)
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enddo
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enddo
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do mrcc_state=1,N_states
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do j=mrcc_state,min(N_states,N_det)
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do i=1,N_det
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eigenvectors(i,j) = psi_coef(i,j)
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enddo
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enddo
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call lapack_diag(eigenvalues,eigenvectors, &
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H_matrix_dressed(1,1,mrcc_state),size(H_matrix_dressed,1),N_det)
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CI_eigenvectors_dressed(1:N_det,mrcc_state) = eigenvectors(1:N_det,mrcc_state)
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CI_electronic_energy_dressed(mrcc_state) = eigenvalues(mrcc_state)
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enddo
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do k=N_states+1,N_states_diag
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CI_eigenvectors_dressed(1:N_det,k) = eigenvectors(1:N_det,k)
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CI_electronic_energy_dressed(k) = eigenvalues(k)
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enddo
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call u_0_S2_u_0(CI_eigenvectors_s2_dressed,CI_eigenvectors_dressed,N_det,psi_det,N_int,&
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N_states_diag,size(CI_eigenvectors_dressed,1))
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deallocate(eigenvectors,eigenvalues)
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endif
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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
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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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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, ii,jj, dressing_state
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do dressing_state = 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,dressing_state) = h_matrix_all_dets(i,j)
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enddo
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enddo
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i = dressed_column_idx(dressing_state)
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do j = 1, N_det
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h_matrix_dressed(i,j,dressing_state) += dressing_column_h(j,dressing_state)
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h_matrix_dressed(j,i,dressing_state) += dressing_column_h(j,dressing_state)
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enddo
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h_matrix_dressed(i,i,dressing_state) -= dressing_column_h(i,dressing_state)
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enddo
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END_PROVIDER
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