subroutine ppRPA(TDA,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) :: 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 :: 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) ! Hello world write(*,*) write(*,*)'****************************************' write(*,*)'| particle-particle RPA calculation |' write(*,*)'****************************************' write(*,*) ! Initialization Ec_ppRPA(:) = 0d0 ! Singlet manifold if(singlet) then ispin = 1 ! Useful quantities nOO = nO*(nO+1)/2 nVV = nV*(nV+1)/2 ! Memory allocation allocate(Omega1(nVV,nspin),X1(nVV,nVV,nspin),Y1(nOO,nVV,nspin), & Omega2(nOO,nspin),X2(nVV,nOO,nspin),Y2(nOO,nOO,nspin)) call linear_response_pp(ispin,TDA,nBas,nC,nO,nV,nR,nOO,nVV,1d0,e,ERI, & Omega1(:,ispin),X1(:,:,ispin),Y1(:,:,ispin), & Omega2(:,ispin),X2(:,:,ispin),Y2(:,:,ispin), & Ec_ppRPA(ispin)) call print_excitation('pp-RPA (N+2)',ispin,nVV,Omega1(:,ispin)) call print_excitation('pp-RPA (N-2)',ispin,nOO,Omega2(:,ispin)) deallocate(Omega1,X1,Y1,Omega2,X2,Y2) endif ! Triplet manifold if(triplet) then ispin = 2 ! Useful quantities nOO = nO*(nO-1)/2 nVV = nV*(nV-1)/2 ! Memory allocation allocate(Omega1(nVV,nspin),X1(nVV,nVV,nspin),Y1(nOO,nVV,nspin), & Omega2(nOO,nspin),X2(nVV,nOO,nspin),Y2(nOO,nOO,nspin)) call linear_response_pp(ispin,TDA,nBas,nC,nO,nV,nR,nOO,nVV,1d0,e,ERI, & Omega1(:,ispin),X1(:,:,ispin),Y1(:,:,ispin), & Omega2(:,ispin),X2(:,:,ispin),Y2(:,:,ispin), & Ec_ppRPA(ispin)) call print_excitation('pp-RPA (N+2)',ispin,nVV,Omega1(:,ispin)) call print_excitation('pp-RPA (N-2)',ispin,nOO,Omega2(:,ispin)) 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(*,*) end subroutine ppRPA