subroutine ppACFDT(TDA,singlet,triplet,nBas,nC,nO,nV,nR,ERI,e,EcAC) ! Compute the correlation energy via the adiabatic connection fluctuation dissipation theorem for pp sector implicit none include 'parameters.h' include 'quadrature.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) :: e(nBas) double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas) ! Local variables integer :: ispin integer :: iAC double precision :: lambda double precision,allocatable :: Ec(:,:) 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 :: rho1(:,:,:) double precision,allocatable :: Om2(:) double precision,allocatable :: X2(:,:) double precision,allocatable :: Y2(:,:) double precision,allocatable :: rho2(:,:,:) ! Output variables double precision,intent(out) :: EcAC(nspin) ! Memory allocation allocate(Ec(nAC,nspin)) ! Antisymmetrized kernel version EcAC(:) = 0d0 Ec(:,:) = 0d0 ! Singlet manifold if(singlet) then ispin = 1 nOO = nO*(nO+1)/2 nVV = nV*(nV+1)/2 allocate(Om1(nVV),X1(nVV,nVV),Y1(nOO,nVV),rho1(nBas,nBas,nVV), & Om2(nOO),X2(nVV,nOO),Y2(nOO,nOO),rho2(nBas,nBas,nOO), & Bpp(nVV,nOO),Cpp(nVV,nVV),Dpp(nOO,nOO)) write(*,*) '--------------' write(*,*) 'Singlet states' write(*,*) '--------------' write(*,*) write(*,*) '-----------------------------------------------------------------------------------' write(*,'(2X,A15,1X,A30,1X,A30)') 'lambda','Ec(lambda)','Tr(K x P_lambda)' write(*,*) '-----------------------------------------------------------------------------------' do iAC=1,nAC lambda = rAC(iAC) if(.not.TDA) call ppLR_B(ispin,nBas,nC,nO,nV,nR,nOO,nVV,lambda,ERI,Bpp) call ppLR_C(ispin,nBas,nC,nO,nV,nR,nVV,lambda,e,ERI,Cpp) call ppLR_D(ispin,nBas,nC,nO,nV,nR,nOO,lambda,e,ERI,Dpp) call ppLR(TDA,nOO,nVV,Bpp,Cpp,Dpp,Om1,X1,Y1,Om2,X2,Y2,EcAC(ispin)) call ppACFDT_correlation_energy(ispin,nBas,nC,nO,nV,nR,ERI,nOO,nVV,X1,Y1,X2,Y2,Ec(iAC,ispin)) write(*,'(2X,F15.6,1X,F30.15,1X,F30.15)') lambda,EcAC(ispin),Ec(iAC,ispin) end do EcAC(ispin) = 0.5d0*dot_product(wAC,Ec(:,ispin)) write(*,*) '-----------------------------------------------------------------------------------' write(*,'(2X,A50,1X,F15.6)') ' Ec(AC) via Gauss-Legendre quadrature:',EcAC(ispin) write(*,*) '-----------------------------------------------------------------------------------' write(*,*) deallocate(Om1,X1,Y1,rho1,Om2,X2,Y2,rho2,Bpp,Cpp,Dpp) end if ! Triplet manifold if(triplet) then ispin = 2 nOO = nO*(nO-1)/2 nVV = nV*(nV-1)/2 allocate(Om1(nVV),X1(nVV,nVV),Y1(nOO,nVV),rho1(nBas,nBas,nVV), & Om2(nOO),X2(nVV,nOO),Y2(nOO,nOO),rho2(nBas,nBas,nOO), & Bpp(nVV,nOO),Cpp(nVV,nVV),Dpp(nOO,nOO)) write(*,*) '--------------' write(*,*) 'Triplet states' write(*,*) '--------------' write(*,*) write(*,*) '-----------------------------------------------------------------------------------' write(*,'(2X,A15,1X,A30,1X,A30)') 'lambda','Ec(lambda)','Tr(K x P_lambda)' write(*,*) '-----------------------------------------------------------------------------------' do iAC=1,nAC lambda = rAC(iAC) if(.not.TDA) call ppLR_B(ispin,nBas,nC,nO,nV,nR,nOO,nVV,lambda,ERI,Bpp) call ppLR_C(ispin,nBas,nC,nO,nV,nR,nVV,lambda,e,ERI,Cpp) call ppLR_D(ispin,nBas,nC,nO,nV,nR,nOO,lambda,e,ERI,Dpp) call ppLR(TDA,nOO,nVV,Bpp,Cpp,Dpp,Om1,X1,Y1,Om2,X2,Y2,EcAC(ispin)) call ppACFDT_correlation_energy(ispin,nBas,nC,nO,nV,nR,ERI,nOO,nVV,X1,Y1,X2,Y2,Ec(iAC,ispin)) write(*,'(2X,F15.6,1X,F30.15,1X,F30.15)') lambda,EcAC(ispin),Ec(iAC,ispin) end do EcAC(ispin) = 1.5d0*dot_product(wAC,Ec(:,ispin)) write(*,*) '-----------------------------------------------------------------------------------' write(*,'(2X,A50,1X,F15.6)') ' Ec(AC) via Gauss-Legendre quadrature:',EcAC(ispin) write(*,*) '-----------------------------------------------------------------------------------' write(*,*) deallocate(Om1,X1,Y1,rho1,Om2,X2,Y2,rho2,Bpp,Cpp,Dpp) end if end subroutine