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