subroutine ppGRPA(dotest,TDA,doACFDT,nBas,nC,nO,nV,nR,ENuc,EHF,ERI,dipole_int,e) ! Perform ppGRPA calculation implicit none include 'parameters.h' ! Input variables logical,intent(in) :: dotest logical,intent(in) :: TDA logical,intent(in) :: doACFDT 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 ! Hello world write(*,*) write(*,*)'**********************************' write(*,*)'* Generalized pp-RPA Calculation *' write(*,*)'**********************************' write(*,*) ! Initialization EcRPA = 0d0 ispin = 4 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) ! 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@GHF (N+2)',ispin,nVV,Om1) call print_excitation_energies('ppRPA@GHF (N-2)',ispin,nOO,Om2) write(*,*) write(*,*)'-------------------------------------------------------------------------------' write(*,'(2X,A50,F20.10,A3)') 'Tr@ppGRPA correlation energy = ',EcRPA,' au' write(*,'(2X,A50,F20.10,A3)') 'Tr@ppGRPA total energy = ',ENuc + EHF + EcRPA,' au' 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 =',EcRPA,' au' ! write(*,'(2X,A50,F20.10,A3)') 'AC@ppRPA total energy =',ENuc + EHF + EcRPA(1) + EcRPA(2),' au' ! write(*,*)'-------------------------------------------------------------------------------' ! write(*,*) ! end if if(dotest) then call dump_test_value('G','ppGRPA correlation energy',EcRPA) end if end subroutine