QuantumPackage/plugins/local/fci_tc_bi/diagonalize_ci.irp.f

! ---

subroutine diagonalize_CI_tc_bi_ortho(ndet, E_tc, norm, pt2_data, print_pt2)

  BEGIN_DOC
  !  Replace the coefficients of the CI states by the coefficients of the
  !  eigenstates of the CI matrix
  END_DOC

  use selection_types
  implicit none
  integer,          intent(inout) :: ndet       ! number of determinants from before 
  double precision, intent(inout) :: E_tc, norm ! E and norm from previous wave function 
  type(pt2_type)  , intent(in)    :: pt2_data   ! PT2 from previous wave function 
  logical,          intent(in)    :: print_pt2
  integer                         :: i, j
  double precision                :: pt2_tmp, pt1_norm, rpt2_tmp, abs_pt2

  PROVIDE mo_l_coef mo_r_coef

  pt2_tmp  = pt2_data % pt2(1)
  abs_pt2  = pt2_data % variance(1)
  pt1_norm = pt2_data % overlap(1,1)
  rpt2_tmp = pt2_tmp/(1.d0 + pt1_norm)

  print*,'*****'
  print*,'New wave function information'
  print*,'N_det tc               = ',N_det
  print*,'norm_ground_left_right_bi_orth = ',norm_ground_left_right_bi_orth
  print*,'eigval_right_tc = ',eigval_right_tc_bi_orth(1)
  print*,'Ndet, E_tc = ',N_det,eigval_right_tc_bi_orth(1)
  print*,'*****'

  if(print_pt2) then
    print*,'*****'
    print*,'previous wave function info'
    print*,'norm(before)      = ',norm
    print*,'E(before)         = ',E_tc 
    print*,'PT1 norm          = ',dsqrt(pt1_norm)
    print*,'PT2               = ',pt2_tmp
    print*,'rPT2              = ',rpt2_tmp
    print*,'|PT2|             = ',abs_pt2
    print*,'Positive PT2      = ',(pt2_tmp + abs_pt2)*0.5d0
    print*,'Negative PT2      = ',(pt2_tmp - abs_pt2)*0.5d0
    print*,'E(before) + PT2   = ',E_tc + pt2_tmp/norm
    print*,'E(before) +rPT2   = ',E_tc + rpt2_tmp/norm
    write(*,'(A28,X,I10,X,100(F16.8,X))')'Ndet,E,E+PT2,E+RPT2,|PT2|=',ndet,E_tc ,E_tc  + pt2_tmp/norm,E_tc  + rpt2_tmp/norm,abs_pt2
    print*,'*****'
  endif

  psi_energy(1:N_states) = eigval_right_tc_bi_orth(1:N_states) - nuclear_repulsion
  psi_s2(1:N_states) = s2_eigvec_tc_bi_orth(1:N_states)

  E_tc = eigval_right_tc_bi_orth(1)
  norm = norm_ground_left_right_bi_orth
  ndet = N_det
  do j = 1, N_states
    do i = 1, N_det
      psi_l_coef_bi_ortho(i,j) = leigvec_tc_bi_orth(i,j)
      psi_r_coef_bi_ortho(i,j) = reigvec_tc_bi_orth(i,j)
      psi_coef(i,j)            = dabs(psi_l_coef_bi_ortho(i,j) * psi_r_coef_bi_ortho(i,j))   
    enddo
  enddo
  SOFT_TOUCH eigval_left_tc_bi_orth eigval_right_tc_bi_orth leigvec_tc_bi_orth reigvec_tc_bi_orth norm_ground_left_right_bi_orth 
  SOFT_TOUCH psi_l_coef_bi_ortho psi_r_coef_bi_ortho psi_coef psi_energy psi_s2

  call save_tc_bi_ortho_wavefunction()

end

! ---

subroutine print_CI_dressed(ndet, E_tc, norm, pt2_data, print_pt2)

  BEGIN_DOC
  !  Replace the coefficients of the CI states by the coefficients of the
  !  eigenstates of the CI matrix
  END_DOC

  use selection_types
  implicit none
  integer,          intent(inout) :: ndet      ! number of determinants from before 
  double precision, intent(inout) :: E_tc,norm ! E and norm from previous wave function 
  type(pt2_type)  , intent(in)    :: pt2_data  ! PT2 from previous wave function 
  logical,          intent(in)    :: print_pt2
  integer                         :: i, j

  print*,'*****'
  print*,'New wave function information'
  print*,'N_det tc               = ',N_det
  print*,'norm_ground_left_right_bi_orth = ',norm_ground_left_right_bi_orth
  print*,'eigval_right_tc = ',eigval_right_tc_bi_orth(1)
  print*,'Ndet, E_tc = ',N_det,eigval_right_tc_bi_orth(1)
  print*,'*****'

  if(print_pt2) then
    print*,'*****'
    print*,'previous wave function info'
    print*,'norm(before)      = ',norm
    print*,'E(before)         = ',E_tc
    print*,'PT1 norm          = ',dsqrt(pt2_data % overlap(1,1))
    print*,'E(before) + PT2   = ',E_tc + (pt2_data % pt2(1))/norm
    print*,'PT2               = ',pt2_data % pt2(1)
    print*,'Ndet, E_tc, E+PT2 = ',ndet,E_tc,E_tc + (pt2_data % pt2(1))/norm,dsqrt(pt2_data % overlap(1,1))
    print*,'*****'
  endif

  E_tc  = eigval_right_tc_bi_orth(1)
  norm  = norm_ground_left_right_bi_orth
  ndet  = N_det

  do j = 1, N_states
    do i = 1, N_det
      psi_coef(i,j) = reigvec_tc_bi_orth(i,j)
    enddo
  enddo
  SOFT_TOUCH  eigval_left_tc_bi_orth  eigval_right_tc_bi_orth  leigvec_tc_bi_orth  norm_ground_left_right_bi_orth  psi_coef  reigvec_tc_bi_orth 

end

! ---