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https://github.com/pfloos/quack
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128 lines
4.4 KiB
Fortran
128 lines
4.4 KiB
Fortran
subroutine ACDFT(scaled_screening,dRPA,TDA,BSE,singlet_manifold,triplet_manifold, &
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nBas,nC,nO,nV,nR,nS,ERI,e,Omega,XpY,XmY,rho)
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! Compute the correlation energy via the adiabatic connection dissipation fluctuation theorem
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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) :: scaled_screening
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logical,intent(in) :: dRPA
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logical,intent(in) :: TDA
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logical,intent(in) :: BSE
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logical,intent(in) :: singlet_manifold
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logical,intent(in) :: triplet_manifold
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integer,intent(in) :: nBas,nC,nO,nV,nR,nS
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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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double precision :: Omega(nS,nspin)
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double precision :: XpY(nS,nS,nspin)
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double precision :: XmY(nS,nS,nspin)
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double precision :: rho(nBas,nBas,nS,nspin)
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! Local variables
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integer :: ispin
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logical :: adiabatic_connection
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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,allocatable :: EcAC(:,:)
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! Memory allocation
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allocate(Ec(nAC,nspin),EcAC(nAC,nspin))
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if(singlet_manifold) then
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ispin = 1
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Ec(:,ispin) = 0d0
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EcAC(:,ispin) = 0d0
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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(V 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(scaled_screening) then
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call linear_response(ispin,dRPA,TDA,.false.,nBas,nC,nO,nV,nR,nS,lambda,e,ERI, &
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rho(:,:,:,ispin),Ec(iAC,ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY(:,:,ispin),rho(:,:,:,ispin))
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end if
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call linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,lambda,e,ERI, &
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rho(:,:,:,ispin),Ec(iAC,ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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call Ec_AC(ispin,dRPA,nBas,nC,nO,nV,nR,nS,ERI,XpY(:,:,ispin),XmY(:,:,ispin),EcAC(iAC,ispin))
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write(*,'(2X,F15.6,1X,F30.15,1X,F30.15)') lambda,Ec(iAC,ispin),EcAC(iAC,ispin)
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end do
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write(*,*) '-----------------------------------------------------------------------------------'
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write(*,'(2X,A50,1X,F15.6)') ' Ec(AC) via Gauss-Legendre quadrature:',0.5d0*dot_product(wAC,EcAC(:,ispin))
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write(*,*) '-----------------------------------------------------------------------------------'
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write(*,*)
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end if
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if(triplet_manifold) then
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ispin = 2
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Ec(:,ispin) = 0d0
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EcAC(:,ispin) = 0d0
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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(V 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(scaled_screening) then
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call linear_response(ispin,dRPA,TDA,.false.,nBas,nC,nO,nV,nR,nS,lambda,e,ERI, &
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rho(:,:,:,ispin),Ec(iAC,ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY(:,:,ispin),rho(:,:,:,ispin))
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end if
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call linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,lambda,e,ERI, &
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rho(:,:,:,ispin),Ec(iAC,ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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call Ec_AC(ispin,dRPA,nBas,nC,nO,nV,nR,nS,ERI,XpY(:,:,ispin),XmY(:,:,ispin),EcAC(iAC,ispin))
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write(*,'(2X,F15.6,1X,F30.15,1X,F30.15)') lambda,Ec(iAC,ispin),EcAC(iAC,ispin)
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end do
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write(*,*) '-----------------------------------------------------------------------------------'
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write(*,'(2X,A50,1X,F15.6)') ' Ec(AC) via Gauss-Legendre quadrature:',0.5d0*dot_product(wAC,EcAC(:,ispin))
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write(*,*) '-----------------------------------------------------------------------------------'
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write(*,*)
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end if
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end subroutine ACDFT
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