subroutine ADC(singlet_manifold,triplet_manifold,maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,e,ERI) ! ADC main routine implicit none include 'parameters.h' ! Input variables logical,intent(in) :: singlet_manifold,triplet_manifold integer,intent(in) :: maxSCF double precision,intent(in) :: thresh integer,intent(in) :: max_diis integer,intent(in) :: nBas,nC,nO,nV,nR double precision,intent(in) :: e(nBas),ERI(nBas,nBas,nBas,nBas) ! Local variables integer :: ispin ! Hello world write(*,*) write(*,*)'**********************' write(*,*)'| ADC(n) module |' write(*,*)'**********************' write(*,*) ! ADC(2) calculation for singlet manifold if(singlet_manifold) then ispin = 1 call ADC2(ispin,maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,e,ERI) endif ! ADC(2) calculation for triplet manifold if(triplet_manifold) then ispin = 2 call ADC2(ispin,maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,e,ERI) endif end subroutine ADC