subroutine ppRPA(TDA,doACFDT,singlet,triplet,nBas,nC,nO,nV,nR,ENuc,ERHF,ERI,dipole_int,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) double precision,intent(in) :: dipole_int(nBas,nBas,ncart) ! Local variables integer :: ispin integer :: nS integer :: nOO integer :: nVV double precision,allocatable :: Omega1(:) double precision,allocatable :: X1(:,:) double precision,allocatable :: Y1(:,:) double precision,allocatable :: Omega2(:) double precision,allocatable :: X2(:,:) double precision,allocatable :: Y2(:,:) 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 ! Singlet manifold if(singlet) then write(*,*) '****************' write(*,*) '*** Singlets ***' write(*,*) '****************' write(*,*) ispin = 1 nOO = nO*(nO+1)/2 nVV = nV*(nV+1)/2 allocate(Omega1(nVV),X1(nVV,nVV),Y1(nOO,nVV),Omega2(nOO),X2(nVV,nOO),Y2(nOO,nOO)) call linear_response_pp(ispin,TDA,nBas,nC,nO,nV,nR,nOO,nVV,1d0,e,ERI, & Omega1,X1,Y1,Omega2,X2,Y2,Ec_ppRPA(ispin)) call print_transition_vectors_pp(.true.,nBas,nC,nO,nV,nR,nOO,nVV,dipole_int,Omega1,X1,Y1,Omega2,X2,Y2) ! call print_excitation('pp-BSE (N+2)',ispin,nVV,Omega1) ! call print_excitation('pp-BSE (N-2)',ispin,nOO,Omega2) deallocate(Omega1,X1,Y1,Omega2,X2,Y2) endif ! Triplet manifold if(triplet) then write(*,*) '****************' write(*,*) '*** Triplets ***' write(*,*) '****************' write(*,*) ispin = 2 nOO = nO*(nO-1)/2 nVV = nV*(nV-1)/2 allocate(Omega1(nVV),X1(nVV,nVV),Y1(nOO,nVV),Omega2(nOO),X2(nVV,nOO),Y2(nOO,nOO)) call linear_response_pp(ispin,TDA,nBas,nC,nO,nV,nR,nOO,nVV,1d0,e,ERI, & Omega1,X1,Y1,Omega2,X2,Y2,Ec_ppRPA(ispin)) call print_transition_vectors_pp(.false.,nBas,nC,nO,nV,nR,nOO,nVV,dipole_int,Omega1,X1,Y1,Omega2,X2,Y2) ! call print_excitation('pp-BSE (N+2)',ispin,nVV,Omega1) ! call print_excitation('pp-BSE (N-2)',ispin,nOO,Omega2) deallocate(Omega1,X1,Y1,Omega2,X2,Y2) 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