subroutine ppRPA(TDA,doACFDT,singlet,triplet,nBas,nC,nO,nV,nR,ENuc,EHF,ERI,dipole_int,e) ! Perform ppRPA 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) :: 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 integer :: nOO integer :: nVV double precision,allocatable :: Bpp(:,:) double precision,allocatable :: Cpp(:,:) double precision,allocatable :: Dpp(:,:) double precision,allocatable :: Om1(:) double precision,allocatable :: X1(:,:) double precision,allocatable :: Y1(:,:) double precision,allocatable :: Om2(:) double precision,allocatable :: X2(:,:) double precision,allocatable :: Y2(:,:) double precision :: EcRPA(nspin) ! Hello world write(*,*) write(*,*)'****************************************' write(*,*)'| particle-particle RPA calculation |' write(*,*)'****************************************' write(*,*) ! Initialization EcRPA(:) = 0d0 ! Singlet manifold if(singlet) then write(*,*) '****************' write(*,*) '*** Singlets ***' write(*,*) '****************' write(*,*) ispin = 1 nOO = nO*(nO+1)/2 nVV = nV*(nV+1)/2 allocate(Om1(nVV),X1(nVV,nVV),Y1(nOO,nVV),Om2(nOO),X2(nVV,nOO),Y2(nOO,nOO), & Bpp(nVV,nOO),Cpp(nVV,nVV),Dpp(nOO,nOO)) if(.not.TDA) call ppLR_B(ispin,nBas,nC,nO,nV,nR,nOO,nVV,1d0,ERI,Bpp) call ppLR_C(ispin,nBas,nC,nO,nV,nR,nVV,1d0,e,ERI,Cpp) call ppLR_D(ispin,nBas,nC,nO,nV,nR,nOO,1d0,e,ERI,Dpp) call ppLR(TDA,nOO,nVV,Bpp,Cpp,Dpp,Om1,X1,Y1,Om2,X2,Y2,EcRPA(ispin)) ! call print_transition_vectors_pp(.true.,nBas,nC,nO,nV,nR,nOO,nVV,dipole_int,Om1,X1,Y1,Om2,X2,Y2) call print_excitation_energies('ppRPA@HF (N+2)',ispin,nVV,Om1) call print_excitation_energies('ppRPA@HF (N-2)',ispin,nOO,Om2) deallocate(Om1,X1,Y1,Om2,X2,Y2,Bpp,Cpp,Dpp) endif ! Triplet manifold if(triplet) then write(*,*) '****************' write(*,*) '*** Triplets ***' write(*,*) '****************' write(*,*) ispin = 2 nOO = nO*(nO-1)/2 nVV = nV*(nV-1)/2 allocate(Om1(nVV),X1(nVV,nVV),Y1(nOO,nVV),Om2(nOO),X2(nVV,nOO),Y2(nOO,nOO), & Bpp(nVV,nOO),Cpp(nVV,nVV),Dpp(nOO,nOO)) if(.not.TDA) call ppLR_B(ispin,nBas,nC,nO,nV,nR,nOO,nVV,1d0,ERI,Bpp) call ppLR_C(ispin,nBas,nC,nO,nV,nR,nVV,1d0,e,ERI,Cpp) call ppLR_D(ispin,nBas,nC,nO,nV,nR,nOO,1d0,e,ERI,Dpp) call ppLR(TDA,nOO,nVV,Bpp,Cpp,Dpp,Om1,X1,Y1,Om2,X2,Y2,EcRPA(ispin)) ! call print_transition_vectors_pp(.false.,nBas,nC,nO,nV,nR,nOO,nVV,dipole_int,Om1,X1,Y1,Om2,X2,Y2) call print_excitation_energies('ppRPA@HF (N+2)',ispin,nVV,Om1) call print_excitation_energies('ppRPA@HF (N-2)',ispin,nOO,Om2) deallocate(Om1,X1,Y1,Om2,X2,Y2,Bpp,Cpp,Dpp) endif write(*,*) write(*,*)'-------------------------------------------------------------------------------' write(*,'(2X,A50,F20.10)') 'Tr@ppRPA correlation energy (singlet) =',EcRPA(1) write(*,'(2X,A50,F20.10)') 'Tr@ppRPA correlation energy (triplet) =',3d0*EcRPA(2) write(*,'(2X,A50,F20.10)') 'Tr@ppRPA correlation energy =',EcRPA(1) + 3d0*EcRPA(2) write(*,'(2X,A50,F20.10)') 'Tr@ppRPA total energy =',ENuc + EHF + EcRPA(1) + 3d0*EcRPA(2) write(*,*)'-------------------------------------------------------------------------------' write(*,*) ! Compute the correlation energy via the adiabatic connection if(doACFDT) then write(*,*) '--------------------------------------------------------' write(*,*) 'Adiabatic connection version of ppRPA correlation energy' write(*,*) '--------------------------------------------------------' write(*,*) call ppACFDT(TDA,singlet,triplet,nBas,nC,nO,nV,nR,ERI,e,EcRPA) write(*,*) write(*,*)'-------------------------------------------------------------------------------' write(*,'(2X,A50,F20.10,A3)') 'AC@ppRPA correlation energy (singlet) =',EcRPA(1),' au' write(*,'(2X,A50,F20.10,A3)') 'AC@ppRPA correlation energy (triplet) =',EcRPA(2),' au' write(*,'(2X,A50,F20.10,A3)') 'AC@ppRPA correlation energy =',EcRPA(1) + EcRPA(2),' au' write(*,'(2X,A50,F20.10,A3)') 'AC@ppRPA total energy =',ENuc + EHF + EcRPA(1) + EcRPA(2),' au' write(*,*)'-------------------------------------------------------------------------------' write(*,*) end if end subroutine