subroutine ppRPA(TDA,doACFDT,singlet,triplet,nBas,nC,nO,nV,nR,ENuc,ERHF,ERI,e) ! Perform pp-RPA calculation implicit none include 'parameters.h' ! Input variables logical,intent(in) :: TDA logical,intent(in) :: doACFDT logical,intent(in) :: singlet logical,intent(in) :: triplet integer,intent(in) :: nBas integer,intent(in) :: nC integer,intent(in) :: nO integer,intent(in) :: nV integer,intent(in) :: nR double precision,intent(in) :: ENuc double precision,intent(in) :: ERHF double precision,intent(in) :: e(nBas) double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas) ! Local variables integer :: ispin integer :: nS integer :: nOOs,nOOt integer :: nVVs,nVVt double precision,allocatable :: Omega1s(:),Omega1t(:) double precision,allocatable :: X1s(:,:),X1t(:,:) double precision,allocatable :: Y1s(:,:),Y1t(:,:) double precision,allocatable :: Omega2s(:),Omega2t(:) double precision,allocatable :: X2s(:,:),X2t(:,:) double precision,allocatable :: Y2s(:,:),Y2t(:,:) double precision :: Ec_ppRPA(nspin) double precision :: EcAC(nspin) ! Hello world write(*,*) write(*,*)'****************************************' write(*,*)'| particle-particle RPA calculation |' write(*,*)'****************************************' write(*,*) ! Initialization Ec_ppRPA(:) = 0d0 EcAC(:) = 0d0 ! Useful quantities nS = nO*nV nOOs = nO*(nO+1)/2 nVVs = nV*(nV+1)/2 nOOt = nO*(nO-1)/2 nVVt = nV*(nV-1)/2 ! Memory allocation allocate(Omega1s(nVVs),X1s(nVVs,nVVs),Y1s(nOOs,nVVs), & Omega2s(nOOs),X2s(nVVs,nOOs),Y2s(nOOs,nOOs)) allocate(Omega1t(nVVt),X1t(nVVt,nVVt),Y1t(nOOt,nVVt), & Omega2t(nOOt),X2t(nVVt,nOOt),Y2t(nOOt,nOOt)) ! Singlet manifold if(singlet) then ispin = 1 call linear_response_pp(ispin,TDA,nBas,nC,nO,nV,nR,nOOs,nVVs,1d0,e,ERI, & Omega1s,X1s,Y1s,Omega2s,X2s,Y2s,Ec_ppRPA(ispin)) call print_excitation('pp-RPA (N+2)',ispin,nVVs,Omega1s) call print_excitation('pp-RPA (N-2)',ispin,nOOs,Omega2s) endif ! Triplet manifold if(triplet) then ispin = 2 call linear_response_pp(ispin,TDA,nBas,nC,nO,nV,nR,nOOt,nVVt,1d0,e,ERI, & Omega1t,X1t,Y1t,Omega2t,X2t,Y2t,Ec_ppRPA(ispin)) call print_excitation('pp-RPA (N+2)',ispin,nVVt,Omega1t) call print_excitation('pp-RPA (N-2)',ispin,nOOt,Omega2t) endif write(*,*) write(*,*)'-------------------------------------------------------------------------------' write(*,'(2X,A50,F20.10)') 'Tr@ppRPA correlation energy (singlet) =',Ec_ppRPA(1) write(*,'(2X,A50,F20.10)') 'Tr@ppRPA correlation energy (triplet) =',3d0*Ec_ppRPA(2) write(*,'(2X,A50,F20.10)') 'Tr@ppRPA correlation energy =',Ec_ppRPA(1) + 3d0*Ec_ppRPA(2) write(*,'(2X,A50,F20.10)') 'Tr@ppRPA total energy =',ENuc + ERHF + Ec_ppRPA(1) + 3d0*Ec_ppRPA(2) write(*,*)'-------------------------------------------------------------------------------' write(*,*) ! Compute the correlation energy via the adiabatic connection if(doACFDT) then write(*,*) '---------------------------------------------------------' write(*,*) 'Adiabatic connection version of pp-RPA correlation energy' write(*,*) '---------------------------------------------------------' write(*,*) call ACFDT_pp(TDA,singlet,triplet,nBas,nC,nO,nV,nR,nS,ERI,e,EcAC) write(*,*) write(*,*)'-------------------------------------------------------------------------------' write(*,'(2X,A50,F20.10,A3)') 'AC@ppRPA correlation energy (singlet) =',EcAC(1),' au' write(*,'(2X,A50,F20.10,A3)') 'AC@ppRPA correlation energy (triplet) =',EcAC(2),' au' write(*,'(2X,A50,F20.10,A3)') 'AC@ppRPA correlation energy =',EcAC(1) + EcAC(2),' au' write(*,'(2X,A50,F20.10,A3)') 'AC@ppRPA total energy =',ENuc + ERHF + EcAC(1) + EcAC(2),' au' write(*,*)'-------------------------------------------------------------------------------' write(*,*) end if end subroutine ppRPA