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https://github.com/LCPQ/quantum_package
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87 lines
2.7 KiB
Fortran
87 lines
2.7 KiB
Fortran
BEGIN_PROVIDER [ double precision, CI_electronic_energy_mono, (N_states_diag) ]
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&BEGIN_PROVIDER [ double precision, CI_eigenvectors_mono, (N_det,N_states_diag) ]
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&BEGIN_PROVIDER [ double precision, CI_eigenvectors_s2_mono, (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_mono(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_mono,CI_electronic_energy, &
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size(CI_eigenvectors_mono,1),N_det,N_states_diag,N_int,output_determinants)
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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_mono(:) = 0.d0
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do i=1,N_det
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CI_eigenvectors_mono(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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print*,'j = ',j
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print*,'e = ',eigenvalues(j)
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print*,'c = ',dabs(eigenvectors(1,j))
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if(dabs(eigenvectors(1,j)).gt.0.9d0)then
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i_state += 1
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do i=1,N_det
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CI_eigenvectors_mono(i,i_state) = eigenvectors(i,j)
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enddo
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CI_electronic_energy_mono(i_state) = eigenvalues(j)
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CI_eigenvectors_s2_mono(i_state) = s2
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endif
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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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if(dabs(eigenvectors(1,j)).gt.0.9d0)then
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i_state += 1
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do i=1,N_det
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CI_eigenvectors_mono(i,i_state) = eigenvectors(i,j)
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enddo
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CI_electronic_energy_mono(i_state) = eigenvalues(j)
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CI_eigenvectors_s2_mono(i_state) = s2
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endif
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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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subroutine diagonalize_CI_mono
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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_mono(i,j)
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enddo
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enddo
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SOFT_TOUCH psi_coef CI_electronic_energy_mono CI_eigenvectors_mono CI_eigenvectors_s2_mono
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end
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