2015-04-20 16:45:06 +02:00
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BEGIN_PROVIDER [ character*(64), diag_algorithm ]
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implicit none
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BEGIN_DOC
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! Diagonalization algorithm (Davidson or Lapack)
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END_DOC
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if (N_det > N_det_max_jacobi) then
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diag_algorithm = "Davidson"
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else
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diag_algorithm = "Lapack"
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endif
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if (N_det < N_states_diag) then
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diag_algorithm = "Lapack"
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endif
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, CI_energy, (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(output_determinants)
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do j=1,N_states_diag
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CI_energy(j) = CI_electronic_energy(j) + nuclear_repulsion
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write(st,'(I4)') j
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call write_double(output_determinants,CI_energy(j),'Energy of state '//trim(st))
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call write_double(output_determinants,CI_eigenvectors_s2(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, (N_states_diag) ]
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&BEGIN_PROVIDER [ double precision, CI_eigenvectors, (N_det,N_states_diag) ]
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&BEGIN_PROVIDER [ double precision, CI_eigenvectors_s2, (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(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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call davidson_diag(psi_det,CI_eigenvectors,CI_electronic_energy, &
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size(CI_eigenvectors,1),N_det,N_states_diag,N_int,output_determinants)
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2015-06-29 10:35:29 +02:00
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do j=1,N_states_diag
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call get_s2_u0(psi_det,CI_eigenvectors(1,j),N_det,size(CI_eigenvectors,1),CI_eigenvectors_s2(j))
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enddo
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2015-04-20 16:45:06 +02:00
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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_all_dets,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_all_dets,size(H_matrix_all_dets,1),N_det)
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CI_electronic_energy(:) = 0.d0
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do i=1,N_det
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CI_eigenvectors(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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2015-05-06 15:05:08 +02:00
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if (s2_eig) then
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i_state = 0
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do j=1,N_det
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2015-06-29 10:35:29 +02:00
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call get_s2_u0(psi_det,eigenvectors(1,j),N_det,size(eigenvectors,1),s2)
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print*,'s2 = ',s2
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2015-05-06 15:05:08 +02:00
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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(i,i_state) = eigenvectors(i,j)
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enddo
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CI_electronic_energy(i_state) = eigenvalues(j)
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CI_eigenvectors_s2(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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2015-05-06 18:26:36 +02:00
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do j=1,N_states_diag
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2015-05-06 15:05:08 +02:00
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call get_s2_u0(psi_det,eigenvectors(1,j),N_det,N_det,s2)
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do i=1,N_det
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CI_eigenvectors(i,j) = eigenvectors(i,j)
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enddo
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CI_electronic_energy(j) = eigenvalues(j)
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CI_eigenvectors_s2(j) = s2
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enddo
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endif
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2015-04-20 16:45:06 +02:00
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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
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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(i,j)
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enddo
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enddo
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SOFT_TOUCH psi_coef CI_electronic_energy CI_energy CI_eigenvectors CI_eigenvectors_s2
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end
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