subroutine UCIS(dotest,spin_conserved,spin_flip,nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI_aabb,ERI_bbbb, & dipole_int_aa,dipole_int_bb,eHF,cHF,S) ! Perform configuration interaction single calculation` implicit none include 'parameters.h' ! Input variables logical,intent(in) :: dotest logical,intent(in) :: spin_conserved logical,intent(in) :: spin_flip integer,intent(in) :: nBas integer,intent(in) :: nC(nspin) integer,intent(in) :: nO(nspin) integer,intent(in) :: nV(nspin) integer,intent(in) :: nR(nspin) integer,intent(in) :: nS(nspin) double precision,intent(in) :: eHF(nBas,nspin) double precision,intent(in) :: cHF(nBas,nBas,nspin) double precision,intent(in) :: S(nBas,nBas) double precision,intent(in) :: ERI_aaaa(nBas,nBas,nBas,nBas) double precision,intent(in) :: ERI_aabb(nBas,nBas,nBas,nBas) double precision,intent(in) :: ERI_bbbb(nBas,nBas,nBas,nBas) double precision,intent(in) :: dipole_int_aa(nBas,nBas,ncart,nspin) double precision,intent(in) :: dipole_int_bb(nBas,nBas,ncart,nspin) ! Local variables logical :: dump_matrix = .false. logical :: dump_trans = .false. integer :: ispin double precision :: lambda integer :: nS_aa,nS_bb,nS_sc double precision,allocatable :: A_sc(:,:) double precision,allocatable :: Om_sc(:) integer :: nS_ab,nS_ba,nS_sf double precision,allocatable :: A_sf(:,:) double precision,allocatable :: Om_sf(:) ! Hello world write(*,*) write(*,*)'*******************************' write(*,*)'* Unrestrictd CIS Calculation *' write(*,*)'*******************************' write(*,*) ! Adiabatic connection scaling lambda = 1d0 !----------------------------! ! Spin-conserved transitions ! !----------------------------! if(spin_conserved) then ispin = 1 ! Memory allocation nS_aa = nS(1) nS_bb = nS(2) nS_sc = nS_aa + nS_bb allocate(A_sc(nS_sc,nS_sc),Om_sc(nS_sc)) call phULR_A(ispin,.false.,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,lambda,eHF,ERI_aaaa,ERI_aabb,ERI_bbbb,A_sc) if(dump_matrix) then print*,'CIS matrix (spin-conserved transitions)' call matout(nS_sc,nS_sc,A_sc) write(*,*) end if call diagonalize_matrix(nS_sc,A_sc,Om_sc) A_sc(:,:) = transpose(A_sc) call print_excitation_energies('CIS@UHF','spin-conserved',nS_sc,Om_sc) call phULR_transition_vectors(ispin,nBas,nC,nO,nV,nR,nS,nS_aa,nS_bb,nS_sc,dipole_int_aa,dipole_int_bb, & cHF,S,Om_sc,A_sc,A_sc) if(dump_trans) then print*,'Spin-conserved CIS transition vectors' call matout(nS_sc,nS_sc,A_sc) write(*,*) end if ! Testing zone if(dotest) then call dump_test_value('U','CIS singlet excitation energy',Om_sc(1)) end if deallocate(A_sc,Om_sc) end if !-----------------------! ! Spin-flip transitions ! !-----------------------! if(spin_flip) then ispin = 2 ! Memory allocation nS_ab = (nO(1) - nC(1))*(nV(2) - nR(2)) nS_ba = (nO(2) - nC(2))*(nV(1) - nR(1)) nS_sf = nS_ab + nS_ba allocate(A_sf(nS_sf,nS_sf),Om_sf(nS_sf)) call phULR_A(ispin,.false.,nBas,nC,nO,nV,nR,nS_ab,nS_ba,nS_sf,lambda,eHF,ERI_aaaa,ERI_aabb,ERI_bbbb,A_sf) if(dump_matrix) then print*,'CIS matrix (spin-conserved transitions)' call matout(nS_sf,nS_sf,A_sf) write(*,*) end if call diagonalize_matrix(nS_sf,A_sf,Om_sf) A_sf(:,:) = transpose(A_sf) call print_excitation_energies('CIS@UHF','spin-flip',nS_sf,Om_sf) call phULR_transition_vectors(ispin,nBas,nC,nO,nV,nR,nS,nS_ab,nS_ba,nS_sf,dipole_int_aa,dipole_int_bb, & cHF,S,Om_sf,A_sf,A_sf) if(dump_trans) then print*,'Spin-flip CIS transition vectors' call matout(nS_sf,nS_sf,A_sf) write(*,*) end if ! Testing zone if(dotest) then call dump_test_value('U','CIS triplet excitation energy',Om_sf(1)) end if deallocate(A_sf,Om_sf) end if end subroutine