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https://github.com/pfloos/quack
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rename ACFDT routines
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@ -140,7 +140,7 @@ subroutine ACFDT_Tmatrix(exchange_kernel,doXBS,dRPA,TDA_T,TDA,BSE,singlet,triple
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call linear_response_BSE(ispin,.false.,TDA,BSE,eta,nBas,nC,nO,nV,nR,nS,lambda,eGT,ERI,TAt+TAs,TBt+TBs, &
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EcAC(ispin),Om(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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call ACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,ERI,XpY(:,:,ispin),XmY(:,:,ispin),Ec(iAC,ispin))
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call phACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,ERI,XpY(:,:,ispin),XmY(:,:,ispin),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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@ -203,7 +203,7 @@ subroutine ACFDT_Tmatrix(exchange_kernel,doXBS,dRPA,TDA_T,TDA,BSE,singlet,triple
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call linear_response_BSE(ispin,.false.,TDA,BSE,eta,nBas,nC,nO,nV,nR,nS,lambda,eGT,ERI,TAt-TAs,TBt-TBs, &
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EcAC(ispin),Om(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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call ACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,ERI,XpY(:,:,ispin),XmY(:,:,ispin),Ec(iAC,ispin))
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call phACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,ERI,XpY(:,:,ispin),XmY(:,:,ispin),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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@ -1,181 +0,0 @@
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subroutine ACFDT_cr(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,nC,nO,nV,nR,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 :: WA(:,:)
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double precision,allocatable :: WB(:,:)
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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 :: Omega(:,:)
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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(WA(nS,nS),WB(nS,nS),OmRPA(nS),XpY_RPA(nS,nS),XmY_RPA(nS,nS),rho_RPA(nBas,nBas,nS))
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allocate(Omega(nS,nspin),XpY(nS,nS,nspin),XmY(nS,nS,nspin))
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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,WA)
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call BSE_static_kernel_KB(eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,OmRPA,rho_RPA,WB)
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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,WA)
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call BSE_static_kernel_KB(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,OmRPA,rho_RPA,WB)
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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,WA,WB, &
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EcAC(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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call ACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS, &
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ERI,XpY(:,:,ispin),XmY(:,:,ispin),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,WA)
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call BSE_static_kernel_KB(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,OmRPA,rho_RPA,WB)
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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,WA,WB, &
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EcAC(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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call ACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,ERI,XpY(:,:,ispin),XmY(:,:,ispin),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 ACFDT_cr
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@ -30,7 +30,7 @@ subroutine crRPA(TDA,doACFDT,exchange_kernel,singlet,triplet,eta,nBas,nC,nO,nV,n
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! Local variables
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integer :: ispin
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double precision,allocatable :: Omega(:,:)
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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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@ -59,7 +59,7 @@ subroutine crRPA(TDA,doACFDT,exchange_kernel,singlet,triplet,eta,nBas,nC,nO,nV,n
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! Memory allocation
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allocate(Omega(nS,nspin),XpY(nS,nS,nspin),XmY(nS,nS,nspin))
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allocate(Om(nS,nspin),XpY(nS,nS,nspin),XmY(nS,nS,nspin))
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! Singlet manifold
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@ -67,9 +67,9 @@ subroutine crRPA(TDA,doACFDT,exchange_kernel,singlet,triplet,eta,nBas,nC,nO,nV,n
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ispin = 1
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call phLR(ispin,.false.,TDA,eta,nBas,nC,nO,nV,nR,nS,-1d0,eHF,ERI,EcRPAx(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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call print_excitation('crRPA@HF ',ispin,nS,Omega(:,ispin))
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call print_transition_vectors_ph(.true.,nBas,nC,nO,nV,nR,nS,dipole_int,Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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call phLR(ispin,.false.,TDA,eta,nBas,nC,nO,nV,nR,nS,-1d0,eHF,ERI,EcRPAx(ispin),Om(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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call print_excitation('crRPA@HF ',ispin,nS,Om(:,ispin))
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call print_transition_vectors_ph(.true.,nBas,nC,nO,nV,nR,nS,dipole_int,Om(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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endif
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@ -79,9 +79,9 @@ subroutine crRPA(TDA,doACFDT,exchange_kernel,singlet,triplet,eta,nBas,nC,nO,nV,n
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ispin = 2
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call phLR(ispin,.false.,TDA,eta,nBas,nC,nO,nV,nR,nS,-1d0,eHF,ERI,EcRPAx(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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call print_excitation('crRPA@HF ',ispin,nS,Omega(:,ispin))
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call print_transition_vectors_ph(.false.,nBas,nC,nO,nV,nR,nS,dipole_int,Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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call phLR(ispin,.false.,TDA,eta,nBas,nC,nO,nV,nR,nS,-1d0,eHF,ERI,EcRPAx(ispin),Om(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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call print_excitation('crRPA@HF ',ispin,nS,Om(:,ispin))
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call print_transition_vectors_ph(.false.,nBas,nC,nO,nV,nR,nS,dipole_int,Om(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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endif
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@ -110,8 +110,8 @@ subroutine crRPA(TDA,doACFDT,exchange_kernel,singlet,triplet,eta,nBas,nC,nO,nV,n
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write(*,*) '-------------------------------------------------------'
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write(*,*)
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call ACFDT_cr(exchange_kernel,.false.,.false.,.false.,TDA,.false.,singlet,triplet,eta, &
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nBas,nC,nO,nV,nR,nS,ERI,eHF,eHF,EcAC)
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call crACFDT(exchange_kernel,.false.,.false.,.false.,TDA,.false.,singlet,triplet,eta, &
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nBas,nC,nO,nV,nR,nS,ERI,eHF,eHF,EcAC)
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write(*,*)
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write(*,*)'-------------------------------------------------------------------------------'
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@ -124,4 +124,4 @@ subroutine crRPA(TDA,doACFDT,exchange_kernel,singlet,triplet,eta,nBas,nC,nO,nV,n
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end if
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end subroutine crRPA
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end subroutine
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@ -18,7 +18,12 @@ subroutine phACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,singlet,triplet,eta,
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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,nC,nO,nV,nR,nS
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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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@ -32,16 +37,16 @@ subroutine phACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,singlet,triplet,eta,
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double precision,allocatable :: Ec(:,:)
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double precision :: EcRPA
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double precision,allocatable :: WA(:,:)
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double precision,allocatable :: WB(:,:)
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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 :: Omega(:,:)
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double precision,allocatable :: XpY(:,:,:)
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double precision,allocatable :: XmY(:,:,:)
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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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@ -50,8 +55,8 @@ subroutine phACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,singlet,triplet,eta,
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! Memory allocation
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allocate(Ec(nAC,nspin))
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allocate(WA(nS,nS),WB(nS,nS),OmRPA(nS),XpY_RPA(nS,nS),XmY_RPA(nS,nS),rho_RPA(nBas,nBas,nS))
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allocate(Omega(nS,nspin),XpY(nS,nS,nspin),XmY(nS,nS,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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@ -74,8 +79,8 @@ subroutine phACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,singlet,triplet,eta,
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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,WA)
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call BSE_static_kernel_KB(eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,OmRPA,rho_RPA,WB)
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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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@ -100,18 +105,15 @@ subroutine phACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,singlet,triplet,eta,
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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,WA)
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call BSE_static_kernel_KB(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,OmRPA,rho_RPA,WB)
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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,WA,WB, &
|
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EcAC(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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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 ACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS, &
|
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ERI,XpY(:,:,ispin),XmY(:,:,ispin),Ec(iAC,ispin))
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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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@ -152,15 +154,14 @@ subroutine phACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,singlet,triplet,eta,
|
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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,WA)
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call BSE_static_kernel_KB(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,OmRPA,rho_RPA,WB)
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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)
|
||||
|
||||
end if
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|
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call linear_response_BSE(ispin,dRPA,TDA,BSE,eta,nBas,nC,nO,nV,nR,nS,lambda,e,ERI,WA,WB, &
|
||||
EcAC(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
|
||||
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)
|
||||
|
||||
call ACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,ERI,XpY(:,:,ispin),XmY(:,:,ispin),Ec(iAC,ispin))
|
||||
call phACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,ERI,XpY,XmY,Ec(iAC,ispin))
|
||||
|
||||
write(*,'(2X,F15.6,1X,F30.15,1X,F30.15)') lambda,EcAC(ispin),Ec(iAC,ispin)
|
||||
|
||||
|
@ -1,4 +1,4 @@
|
||||
subroutine ACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,ERI,XpY,XmY,EcAC)
|
||||
subroutine phACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,ERI,XpY,XmY,EcAC)
|
||||
|
||||
! Compute the correlation energy via the adiabatic connection formula
|
||||
|
||||
@ -9,7 +9,12 @@ subroutine ACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,ER
|
||||
|
||||
integer,intent(in) :: ispin
|
||||
logical,intent(in) :: exchange_kernel
|
||||
integer,intent(in) :: nBas,nC,nO,nV,nR,nS
|
||||
integer,intent(in) :: nBas
|
||||
integer,intent(in) :: nC
|
||||
integer,intent(in) :: nO
|
||||
integer,intent(in) :: nV
|
||||
integer,intent(in) :: nR
|
||||
integer,intent(in) :: nS
|
||||
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(in) :: XpY(nS,nS)
|
||||
double precision,intent(in) :: XmY(nS,nS)
|
||||
@ -56,11 +61,9 @@ subroutine ACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,ER
|
||||
do b=nO+1,nBas-nR
|
||||
jb = jb + 1
|
||||
|
||||
Ap(ia,jb) = (1d0 + delta_spin)*ERI(i,b,a,j) &
|
||||
- delta_Kx*ERI(i,b,j,a)
|
||||
Ap(ia,jb) = (1d0 + delta_spin)*ERI(i,b,a,j) - delta_Kx*ERI(i,b,j,a)
|
||||
|
||||
Bp(ia,jb) = (1d0 + delta_spin)*ERI(i,j,a,b) &
|
||||
- delta_Kx*ERI(i,j,b,a)
|
||||
Bp(ia,jb) = (1d0 + delta_spin)*ERI(i,j,a,b) - delta_Kx*ERI(i,j,b,a)
|
||||
|
||||
enddo
|
||||
enddo
|
||||
@ -76,5 +79,4 @@ subroutine ACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,ER
|
||||
+ trace_matrix(nS,matmul(X,matmul(Ap,transpose(X))) + matmul(Y,matmul(Ap,transpose(Y)))) &
|
||||
- trace_matrix(nS,Ap)
|
||||
|
||||
end subroutine ACFDT_correlation_energy
|
||||
|
||||
end subroutine
|
@ -93,10 +93,10 @@ subroutine phRPA(TDA,doACFDT,exchange_kernel,singlet,triplet,eta,nBas,nC,nO,nV,n
|
||||
|
||||
write(*,*)
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
write(*,'(2X,A50,F20.10)') 'Tr@RPA correlation energy (singlet) =',EcRPA(1)
|
||||
write(*,'(2X,A50,F20.10)') 'Tr@RPA correlation energy (triplet) =',EcRPA(2)
|
||||
write(*,'(2X,A50,F20.10)') 'Tr@RPA correlation energy =',EcRPA(1) + EcRPA(2)
|
||||
write(*,'(2X,A50,F20.10)') 'Tr@RPA total energy =',ENuc + ERHF + EcRPA(1) + EcRPA(2)
|
||||
write(*,'(2X,A50,F20.10)') 'Tr@phRPA correlation energy (singlet) =',EcRPA(1)
|
||||
write(*,'(2X,A50,F20.10)') 'Tr@phRPA correlation energy (triplet) =',EcRPA(2)
|
||||
write(*,'(2X,A50,F20.10)') 'Tr@phRPA correlation energy =',EcRPA(1) + EcRPA(2)
|
||||
write(*,'(2X,A50,F20.10)') 'Tr@phRPA total energy =',ENuc + ERHF + EcRPA(1) + EcRPA(2)
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
write(*,*)
|
||||
|
||||
@ -124,10 +124,10 @@ subroutine phRPA(TDA,doACFDT,exchange_kernel,singlet,triplet,eta,nBas,nC,nO,nV,n
|
||||
|
||||
write(*,*)
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
write(*,'(2X,A50,F20.10)') 'AC@RPA correlation energy (singlet) =',EcAC(1)
|
||||
write(*,'(2X,A50,F20.10)') 'AC@RPA correlation energy (triplet) =',EcAC(2)
|
||||
write(*,'(2X,A50,F20.10)') 'AC@RPA correlation energy =',EcAC(1) + EcAC(2)
|
||||
write(*,'(2X,A50,F20.10)') 'AC@RPA total energy =',ENuc + ERHF + EcAC(1) + EcAC(2)
|
||||
write(*,'(2X,A50,F20.10)') 'AC@phRPA correlation energy (singlet) =',EcAC(1)
|
||||
write(*,'(2X,A50,F20.10)') 'AC@phRPA correlation energy (triplet) =',EcAC(2)
|
||||
write(*,'(2X,A50,F20.10)') 'AC@phRPA correlation energy =',EcAC(1) + EcAC(2)
|
||||
write(*,'(2X,A50,F20.10)') 'AC@phRPA total energy =',ENuc + ERHF + EcAC(1) + EcAC(2)
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
write(*,*)
|
||||
|
||||
|
@ -8,7 +8,12 @@ subroutine ppACFDT_correlation_energy(ispin,nBas,nC,nO,nV,nR,nS,ERI,nOO,nVV,X1,Y
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: ispin
|
||||
integer,intent(in) :: nBas,nC,nO,nV,nR,nS
|
||||
integer,intent(in) :: nBas
|
||||
integer,intent(in) :: nC
|
||||
integer,intent(in) :: nO
|
||||
integer,intent(in) :: nV
|
||||
integer,intent(in) :: nR
|
||||
integer,intent(in) :: nS
|
||||
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
||||
|
||||
integer,intent(in) :: nOO
|
||||
|
Loading…
Reference in New Issue
Block a user