subroutine phGRPAx(TDA,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI,dipole_int,e) ! Perform random phase approximation calculation with exchange (aka TDHF) implicit none include 'parameters.h' include 'quadrature.h' ! Input variables logical,intent(in) :: TDA integer,intent(in) :: nBas integer,intent(in) :: nC integer,intent(in) :: nO integer,intent(in) :: nV integer,intent(in) :: nR integer,intent(in) :: nS double precision,intent(in) :: ENuc double precision,intent(in) :: EHF double precision,intent(in) :: e(nBas) double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas) double precision,intent(in) :: dipole_int(nBas,nBas,ncart) ! Local variables integer :: ispin logical :: dRPA double precision,allocatable :: Aph(:,:) double precision,allocatable :: Bph(:,:) double precision,allocatable :: Om(:) double precision,allocatable :: XpY(:,:) double precision,allocatable :: XmY(:,:) double precision :: EcRPA ! Hello world write(*,*) write(*,*)'***********************************************************' write(*,*)'| Random phase approximation calculation with exchange |' write(*,*)'***********************************************************' write(*,*) ! TDA if(TDA) then write(*,*) 'Tamm-Dancoff approximation activated!' write(*,*) ' => RPAx + TDA = CIS ' write(*,*) end if ! Initialization dRPA = .false. EcRPA = 0d0 ! Memory allocation allocate(Om(nS),XpY(nS,nS),XmY(nS,nS),Aph(nS,nS)) if(.not.TDA) allocate(Bph(nS,nS)) ispin = 3 call phLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,e,ERI,Aph) if(.not.TDA) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI,Bph) call phLR(TDA,nS,Aph,Bph,EcRPA,Om,XpY,XmY) call print_excitation_energies('phRPAx@GHF',ispin,nS,Om) call phLR_transition_vectors(.true.,nBas,nC,nO,nV,nR,nS,dipole_int,Om,XpY,XmY) write(*,*) write(*,*)'-------------------------------------------------------------------------------' write(*,'(2X,A50,F20.10)') 'Tr@phRPAx correlation energy =',EcRPA write(*,'(2X,A50,F20.10)') 'Tr@phRPAx total energy =',ENuc + EHF + EcRPA write(*,*)'-------------------------------------------------------------------------------' write(*,*) end subroutine