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https://github.com/pfloos/quack
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rename ACFDT routines
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1f8dcf8db5
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183
src/RPA/crACFDT.f90
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183
src/RPA/crACFDT.f90
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subroutine crACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,eW,e,EcAC)
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! Compute the correlation energy via the adiabatic connection fluctuation dissipation theorem
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! for the crossed-ring contribution
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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) :: doXBS
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logical,intent(in) :: exchange_kernel
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logical,intent(in) :: dRPA
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logical,intent(in) :: TDA_W
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logical,intent(in) :: TDA
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logical,intent(in) :: BSE
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logical,intent(in) :: singlet
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logical,intent(in) :: triplet
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double precision,intent(in) :: eta
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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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integer,intent(in) :: nS
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double precision,intent(in) :: eW(nBas)
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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 :: isp_W
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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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double precision :: EcRPA
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double precision,allocatable :: KA(:,:)
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double precision,allocatable :: KB(:,:)
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double precision,allocatable :: OmRPA(:)
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double precision,allocatable :: XpY_RPA(:,:)
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double precision,allocatable :: XmY_RPA(:,:)
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double precision,allocatable :: rho_RPA(:,:,:)
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double precision,allocatable :: Om(:)
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double precision,allocatable :: XpY(:,:)
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double precision,allocatable :: XmY(:,:)
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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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allocate(KA(nS,nS),KB(nS,nS),OmRPA(nS),XpY_RPA(nS,nS),XmY_RPA(nS,nS),rho_RPA(nBas,nBas,nS))
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allocate(Om(nS),XpY(nS,nS),XmY(nS,nS))
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! Antisymmetrized kernel version
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if(exchange_kernel) then
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write(*,*)
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write(*,*) '*** Exchange kernel version ***'
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write(*,*)
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end if
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EcAC(:) = 0d0
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Ec(:,:) = 0d0
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! Compute (singlet) RPA screening
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isp_W = 1
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EcRPA = 0d0
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call phLR(isp_W,.true.,TDA_W,eta,nBas,nC,nO,nV,nR,nS,1d0,eW,ERI,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
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call GW_excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_RPA,rho_RPA)
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call BSE_static_kernel_KA(eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,OmRPA,rho_RPA,KA)
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call BSE_static_kernel_KB(eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,OmRPA,rho_RPA,KB)
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! Singlet manifold
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if(singlet) then
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ispin = 1
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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(doXBS) then
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call phLR(isp_W,.true.,TDA_W,eta,nBas,nC,nO,nV,nR,nS,lambda,eW,ERI,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
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call GW_excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_RPA,rho_RPA)
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! call print_excitation('W^lambda: ',isp_W,nS,OmRPA)
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call BSE_static_kernel_KA(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,OmRPA,rho_RPA,KA)
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call BSE_static_kernel_KB(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,OmRPA,rho_RPA,KB)
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end if
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call linear_response_BSE(ispin,dRPA,TDA,BSE,eta,nBas,nC,nO,nV,nR,nS,lambda,e,ERI,KA,KB,EcAC(ispin),Om,XpY,XmY)
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call phACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,ERI,XpY,XmY,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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if(exchange_kernel) EcAC(ispin) = 0.5d0*EcAC(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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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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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(doXBS) then
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call phLR(isp_W,.true.,TDA_W,eta,nBas,nC,nO,nV,nR,nS,lambda,eW,ERI,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
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call GW_excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_RPA,rho_RPA)
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call BSE_static_kernel_KA(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,OmRPA,rho_RPA,KA)
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call BSE_static_kernel_KB(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,OmRPA,rho_RPA,KB)
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end if
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call linear_response_BSE(ispin,dRPA,TDA,BSE,eta,nBas,nC,nO,nV,nR,nS,lambda,e,ERI,KA,KB,EcAC(ispin),Om,XpY,XmY)
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call phACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,ERI,XpY,XmY,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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if(exchange_kernel) EcAC(ispin) = 1.5d0*EcAC(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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end if
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end subroutine
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