qp2/src/davidson/diagonalize_ci.irp.f

BEGIN_PROVIDER [ character*(3), sigma_vector_algorithm ]
 implicit none
 BEGIN_DOC
 ! If 'det', use <Psi_det|H|Psi_det> in Davidson
 !
 ! If 'cfg', use <Psi_csf|H|Psi_csf> in Davidson
 END_DOC
 sigma_vector_algorithm = 'det'
END_PROVIDER

BEGIN_PROVIDER [ double precision, CI_energy, (N_states_diag) ]
  implicit none
  BEGIN_DOC
  ! :c:data:`n_states` lowest eigenvalues of the |CI| matrix
  END_DOC
  PROVIDE distributed_davidson

  integer                        :: j
  character*(8)                  :: st
  call write_time(6)
  do j=1,min(N_det,N_states_diag)
    CI_energy(j) = CI_electronic_energy(j) + nuclear_repulsion
  enddo
  do j=1,min(N_det,N_states)
    write(st,'(I4)') j
    call write_double(6,CI_energy(j),'Energy of state '//trim(st))
    call write_double(6,CI_s2(j),'S^2 of state '//trim(st))
  enddo

END_PROVIDER

 BEGIN_PROVIDER [ double precision, CI_electronic_energy, (N_states_diag) ]
&BEGIN_PROVIDER [ double precision, CI_eigenvectors, (N_det,N_states_diag) ]
&BEGIN_PROVIDER [ double precision, CI_s2, (N_states_diag) ]
   BEGIN_DOC
   ! Eigenvectors/values of the |CI| matrix
   END_DOC
   implicit none
   double precision               :: ovrlp,u_dot_v
   integer                        :: i_good_state
   integer, allocatable           :: index_good_state_array(:)
   logical, allocatable           :: good_state_array(:)
   double precision, allocatable  :: s2_values_tmp(:)
   integer                        :: i_other_state
   double precision, allocatable  :: eigenvectors(:,:), eigenvalues(:), H_prime(:,:)
   integer                        :: i_state
   double precision               :: e_0
   integer                        :: i,j,k
   double precision, allocatable  :: s2_eigvalues(:)
   double precision, allocatable  :: e_array(:)
   integer, allocatable           :: iorder(:)
   logical                        :: converged
   logical                        :: do_csf

   PROVIDE threshold_davidson nthreads_davidson distributed_davidson
   ! Guess values for the "N_states" states of the |CI| eigenvectors
   do j=1,min(N_states,N_det)
     do i=1,N_det
       CI_eigenvectors(i,j) = psi_coef(i,j)
     enddo
   enddo

   do j=min(N_states,N_det)+1,N_states_diag
     do i=1,N_det
       CI_eigenvectors(i,j) = 0.d0
     enddo
   enddo

   do_csf = s2_eig .and. only_expected_s2 .and. csf_based

   if (diag_algorithm == "Davidson") then

     if (do_csf) then
       if (sigma_vector_algorithm == 'det') then
         call davidson_diag_H_csf(psi_det,CI_eigenvectors, &
           size(CI_eigenvectors,1),CI_electronic_energy,               &
           N_det,N_csf,min(N_det,N_states),min(N_det,N_states_diag),N_int,0,converged)
!       else if (sigma_vector_algorithm == 'cfg') then
!       call davidson_diag_H_csf(psi_det,CI_eigenvectors, &
!         size(CI_eigenvectors,1),CI_electronic_energy,               &
!         N_det,N_csf,min(N_det,N_states),min(N_det,N_states_diag),N_int,0,converged)
!       else
!         print *, irp_here
!         stop 'bug'
       endif
     else
       call davidson_diag_HS2(psi_det,CI_eigenvectors, CI_s2, &
         size(CI_eigenvectors,1),CI_electronic_energy,               &
         N_det,min(N_det,N_states),min(N_det,N_states_diag),N_int,0,converged)
     endif

     integer :: N_states_diag_save
     N_states_diag_save = N_states_diag
     do while (.not.converged)
        double precision, allocatable :: CI_electronic_energy_tmp (:)
        double precision, allocatable :: CI_eigenvectors_tmp (:,:)
        double precision, allocatable :: CI_s2_tmp (:)

        N_states_diag  *= 2
        TOUCH N_states_diag

        if (do_csf) then

          allocate (CI_electronic_energy_tmp (N_states_diag) )
          allocate (CI_eigenvectors_tmp (N_det,N_states_diag) )

          CI_electronic_energy_tmp(1:N_states_diag_save) = CI_electronic_energy(1:N_states_diag_save)
          CI_eigenvectors_tmp(1:N_det,1:N_states_diag_save) = CI_eigenvectors(1:N_det,1:N_states_diag_save)

          call davidson_diag_H_csf(psi_det,CI_eigenvectors_tmp, &
            size(CI_eigenvectors_tmp,1),CI_electronic_energy_tmp,               &
            N_det,N_csf,min(N_det,N_states),min(N_det,N_states_diag),N_int,0,converged)

          CI_electronic_energy(1:N_states_diag_save) = CI_electronic_energy_tmp(1:N_states_diag_save)
          CI_eigenvectors(1:N_det,1:N_states_diag_save) = CI_eigenvectors_tmp(1:N_det,1:N_states_diag_save)

          deallocate (CI_electronic_energy_tmp)
          deallocate (CI_eigenvectors_tmp)

        else

          allocate (CI_electronic_energy_tmp (N_states_diag) )
          allocate (CI_eigenvectors_tmp (N_det,N_states_diag) )
          allocate (CI_s2_tmp (N_states_diag) )

          CI_electronic_energy_tmp(1:N_states_diag_save) = CI_electronic_energy(1:N_states_diag_save)
          CI_eigenvectors_tmp(1:N_det,1:N_states_diag_save) = CI_eigenvectors(1:N_det,1:N_states_diag_save)
          CI_s2_tmp(1:N_states_diag_save) = CI_s2(1:N_states_diag_save)

          call davidson_diag_HS2(psi_det,CI_eigenvectors_tmp, CI_s2_tmp, &
            size(CI_eigenvectors_tmp,1),CI_electronic_energy_tmp,               &
            N_det,min(N_det,N_states),min(N_det,N_states_diag),N_int,0,converged)

          CI_electronic_energy(1:N_states_diag_save) = CI_electronic_energy_tmp(1:N_states_diag_save)
          CI_eigenvectors(1:N_det,1:N_states_diag_save) = CI_eigenvectors_tmp(1:N_det,1:N_states_diag_save)
          CI_s2(1:N_states_diag_save) = CI_s2_tmp(1:N_states_diag_save)

          deallocate (CI_electronic_energy_tmp)
          deallocate (CI_eigenvectors_tmp)
          deallocate (CI_s2_tmp)

        endif

     enddo
     if (N_states_diag > N_states_diag_save) then
       N_states_diag = N_states_diag_save
       TOUCH N_states_diag
     endif

   else if (diag_algorithm == "Lapack") then

     print *,  'Diagonalization of H using Lapack'
     allocate (eigenvectors(size(H_matrix_all_dets,1),N_det))
     allocate (eigenvalues(N_det))
     if (s2_eig) then
       double precision, parameter :: alpha = 0.1d0
       allocate (H_prime(N_det,N_det) )
       H_prime(1:N_det,1:N_det) = H_matrix_all_dets(1:N_det,1:N_det) +  &
         alpha * S2_matrix_all_dets(1:N_det,1:N_det)
       do j=1,N_det
         H_prime(j,j) = H_prime(j,j) - alpha*expected_s2
       enddo
       call lapack_diag(eigenvalues,eigenvectors,H_prime,size(H_prime,1),N_det)
       call nullify_small_elements(N_det,N_det,eigenvectors,size(eigenvectors,1),1.d-12)
       CI_electronic_energy(:) = 0.d0
       i_state = 0
       allocate (s2_eigvalues(N_det))
       allocate(index_good_state_array(N_det),good_state_array(N_det))
       good_state_array = .False.
       call u_0_S2_u_0(s2_eigvalues,eigenvectors,N_det,psi_det,N_int,&
         N_det,size(eigenvectors,1))
       if (only_expected_s2) then
         do j=1,N_det
           ! Select at least n_states states with S^2 values closed to "expected_s2"
           if(dabs(s2_eigvalues(j)-expected_s2).le.0.5d0)then
             i_state +=1
             index_good_state_array(i_state) = j
             good_state_array(j) = .True.
           endif
           if(i_state.eq.N_states) then
             exit
           endif
         enddo
       else
         do j=1,N_det
           index_good_state_array(j) = j
           good_state_array(j) = .True.
         enddo
       endif
       if(i_state .ne.0)then
         ! Fill the first "i_state" states that have a correct S^2 value
         do j = 1, i_state
           do i=1,N_det
             CI_eigenvectors(i,j) = eigenvectors(i,index_good_state_array(j))
           enddo
           CI_electronic_energy(j) = eigenvalues(index_good_state_array(j))
           CI_s2(j) = s2_eigvalues(index_good_state_array(j))
         enddo
         i_other_state = 0
         do j = 1, N_det
           if(good_state_array(j))cycle
           i_other_state +=1
           if(i_state+i_other_state.gt.n_states_diag)then
             exit
           endif
           do i=1,N_det
             CI_eigenvectors(i,i_state+i_other_state) = eigenvectors(i,j)
           enddo
           CI_electronic_energy(i_state+i_other_state) = eigenvalues(j)
           CI_s2(i_state+i_other_state) = s2_eigvalues(i_state+i_other_state)
         enddo

       else
         print*,''
         print*,'!!!!!!!!   WARNING  !!!!!!!!!'
         print*,'  Within the ',N_det,'determinants selected'
         print*,'  and the ',N_states_diag,'states requested'
         print*,'  We did not find only states with S^2 values close to ',expected_s2
         print*,'  We will then set the first N_states eigenvectors of the H matrix'
         print*,'  as the CI_eigenvectors'
         print*,'  You should consider more states and maybe ask for s2_eig to be .True. or just enlarge the CI space'
         print*,''
         do j=1,min(N_states_diag,N_det)
           do i=1,N_det
             CI_eigenvectors(i,j) = eigenvectors(i,j)
           enddo
           CI_electronic_energy(j) = eigenvalues(j)
           CI_s2(j) = s2_eigvalues(j)
         enddo
       endif
       deallocate(index_good_state_array,good_state_array)
       deallocate(s2_eigvalues)
     else
       call lapack_diag(eigenvalues,eigenvectors,                    &
           H_matrix_all_dets,size(H_matrix_all_dets,1),N_det)
       CI_electronic_energy(:) = 0.d0
       call u_0_S2_u_0(CI_s2,eigenvectors,N_det,psi_det,N_int,       &
           min(N_det,N_states_diag),size(eigenvectors,1))
       ! Select the "N_states_diag" states of lowest energy
       do j=1,min(N_det,N_states_diag)
         do i=1,N_det
           CI_eigenvectors(i,j) = eigenvectors(i,j)
         enddo
         CI_electronic_energy(j) = eigenvalues(j)
       enddo
     endif
     do k=1,N_states_diag
       CI_electronic_energy(k) = 0.d0
       do j=1,N_det
         do i=1,N_det
           CI_electronic_energy(k) +=                                &
               CI_eigenvectors(i,k) * CI_eigenvectors(j,k) *         &
               H_matrix_all_dets(i,j)
         enddo
       enddo
     enddo
     deallocate(eigenvectors,eigenvalues)
   endif

END_PROVIDER

subroutine diagonalize_CI
  implicit none
  BEGIN_DOC
!  Replace the coefficients of the |CI| states by the coefficients of the
!  eigenstates of the |CI| matrix.
  END_DOC
  integer                        :: i,j
  PROVIDE distributed_davidson
  do j=1,N_states
    do i=1,N_det
      psi_coef(i,j) = CI_eigenvectors(i,j)
    enddo
  enddo
  psi_energy(1:N_states) = CI_electronic_energy(1:N_states)
  psi_s2(1:N_states) = CI_s2(1:N_states)

  SOFT_TOUCH psi_coef CI_electronic_energy CI_energy CI_eigenvectors CI_s2 psi_energy psi_s2
end