subroutine CIS(singlet,triplet,doCIS_D,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF) ! Perform configuration interaction single calculation` implicit none include 'parameters.h' ! Input variables logical,intent(in) :: singlet logical,intent(in) :: triplet logical,intent(in) :: doCIS_D integer,intent(in) :: nBas,nC,nO,nV,nR,nS double precision,intent(in) :: eHF(nBas) double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas) double precision,intent(in) :: dipole_int(nBas,nBas,ncart) ! Local variables logical :: dump_matrix = .false. logical :: dump_trans = .false. integer :: ispin integer :: maxS = 10 double precision :: lambda double precision,allocatable :: A(:,:),Omega(:) ! Hello world write(*,*) write(*,*)'************************************************' write(*,*)'| Configuration Interaction Singles |' write(*,*)'************************************************' write(*,*) ! Adiabatic connection scaling lambda = 1d0 ! Memory allocation allocate(A(nS,nS),Omega(nS)) ! Compute CIS matrix if(singlet) then ispin = 1 call linear_response_A_matrix(ispin,.false.,nBas,nC,nO,nV,nR,nS,lambda,eHF,ERI,A) if(dump_matrix) then print*,'CIS matrix (singlet state)' call matout(nS,nS,A) write(*,*) endif call diagonalize_matrix(nS,A,Omega) call print_excitation('CIS ',ispin,nS,Omega) call print_transition_vectors(.true.,nBas,nC,nO,nV,nR,nS,dipole_int,Omega,transpose(A),transpose(A)) if(dump_trans) then print*,'Singlet CIS transition vectors' call matout(nS,nS,A) write(*,*) endif ! Compute CIS(D) correction maxS = min(maxS,nS) if(doCIS_D) call D_correction(ispin,nBas,nC,nO,nV,nR,nS,maxS,eHF,ERI,Omega(1:maxS),A(:,1:maxS)) endif if(triplet) then ispin = 2 call linear_response_A_matrix(ispin,.false.,nBas,nC,nO,nV,nR,nS,lambda,eHF,ERI,A) if(dump_matrix) then print*,'CIS matrix (triplet state)' call matout(nS,nS,A) write(*,*) endif call diagonalize_matrix(nS,A,Omega) call print_excitation('CIS ',ispin,nS,Omega) call print_transition_vectors(.false.,nBas,nC,nO,nV,nR,nS,dipole_int,Omega,transpose(A),transpose(A)) if(dump_trans) then print*,'Triplet CIS transition vectors' call matout(nS,nS,A) write(*,*) endif ! Compute CIS(D) correction maxS = min(maxS,nS) if(doCIS_D) call D_correction(ispin,nBas,nC,nO,nV,nR,nS,maxS,eHF,ERI,Omega(1:maxS),A(:,1:maxS)) endif end subroutine CIS