subroutine RCIS(dotest,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) :: dotest 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. logical :: dRPA = .false. integer :: ispin integer :: maxS = 10 double precision :: lambda double precision,allocatable :: A(:,:),Om(:) ! Hello world write(*,*) write(*,*)'******************************' write(*,*)'* Restricted CIS Calculation *' write(*,*)'******************************' write(*,*) ! Adiabatic connection scaling lambda = 1d0 ! Memory allocation allocate(A(nS,nS),Om(nS)) ! Compute CIS matrix if(singlet) then ispin = 1 call phLR_A(ispin,dRPA,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(*,*) end if call diagonalize_matrix(nS,A,Om) call print_excitation_energies('CIS@RHF','singlet',nS,Om) call phLR_transition_vectors(.true.,nBas,nC,nO,nV,nR,nS,dipole_int,Om,transpose(A),transpose(A)) if(dump_trans) then print*,'Singlet CIS transition vectors' call matout(nS,nS,A) write(*,*) end if ! Compute CIS(D) correction maxS = min(maxS,nS) if(doCIS_D) call CIS_D(ispin,nBas,nC,nO,nV,nR,nS,maxS,eHF,ERI,Om(1:maxS),A(:,1:maxS)) ! Testing zone if(dotest) then call dump_test_value('R','CIS singlet excitation energy',Om(1)) end if end if if(triplet) then ispin = 2 call phLR_A(ispin,dRPA,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(*,*) end if call diagonalize_matrix(nS,A,Om) call print_excitation_energies('CIS@RHF','triplet',nS,Om) call phLR_transition_vectors(.false.,nBas,nC,nO,nV,nR,nS,dipole_int,Om,transpose(A),transpose(A)) if(dump_trans) then print*,'Triplet CIS transition vectors' call matout(nS,nS,A) write(*,*) end if ! Compute CIS(D) correction maxS = min(maxS,nS) if(doCIS_D) call CIS_D(ispin,nBas,nC,nO,nV,nR,nS,maxS,eHF,ERI,Om(1:maxS),A(:,1:maxS)) ! Testing zone if(dotest) then call dump_test_value('R','CIS triplet excitation energy',Om(1)) end if end if end subroutine