mirror of https://github.com/pfloos/quack
132 lines
4.4 KiB
Fortran
132 lines
4.4 KiB
Fortran
subroutine RPAx(TDA,doACFDT,exchange_kernel,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF, &
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ERI,dipole_int,eHF)
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! Perform random phase approximation calculation with exchange (aka TDHF)
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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) :: doACFDT
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logical,intent(in) :: exchange_kernel
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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) :: ENuc
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double precision,intent(in) :: ERHF
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double precision,intent(in) :: eHF(nBas)
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: dipole_int(nBas,nBas,ncart)
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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 :: XpY(:,:,:)
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double precision,allocatable :: XmY(:,:,:)
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double precision :: rho
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double precision :: EcRPAx(nspin)
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double precision :: EcAC(nspin)
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! Hello world
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write(*,*)
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write(*,*)'***********************************************************'
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write(*,*)'| Random phase approximation calculation with exchange |'
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write(*,*)'***********************************************************'
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write(*,*)
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! TDA
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if(TDA) then
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write(*,*) 'Tamm-Dancoff approximation activated!'
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write(*,*) ' => RPAx + TDA = CIS '
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write(*,*)
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end if
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! Initialization
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EcRPAx(:) = 0d0
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EcAC(:) = 0d0
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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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! Singlet manifold
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if(singlet) then
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ispin = 1
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call linear_response(ispin,.false.,TDA,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eHF,ERI,Omega(:,ispin),rho, &
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EcRPAx(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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call print_excitation('RPAx@HF ',ispin,nS,Omega(:,ispin))
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call print_transition_vectors(.true.,nBas,nC,nO,nV,nR,nS,dipole_int,Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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endif
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! Triplet manifold
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if(triplet) then
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ispin = 2
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call linear_response(ispin,.false.,TDA,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eHF,ERI,Omega(:,ispin),rho, &
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EcRPAx(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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call print_excitation('RPAx@HF ',ispin,nS,Omega(:,ispin))
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call print_transition_vectors(.false.,nBas,nC,nO,nV,nR,nS,dipole_int,Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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endif
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! if(exchange_kernel) then
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EcRPAx(1) = 0.5d0*EcRPAx(1)
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EcRPAx(2) = 1.5d0*EcRPAx(2)
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! end if
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write(*,*)
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,'(2X,A50,F20.10)') 'Tr@RPAx correlation energy (singlet) =',EcRPAx(1)
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write(*,'(2X,A50,F20.10)') 'Tr@RPAx correlation energy (triplet) =',EcRPAx(2)
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write(*,'(2X,A50,F20.10)') 'Tr@RPAx correlation energy =',EcRPAx(1) + EcRPAx(2)
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write(*,'(2X,A50,F20.10)') 'Tr@RPAx total energy =',ENuc + ERHF + EcRPAx(1) + EcRPAx(2)
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,*)
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! Compute the correlation energy via the adiabatic connection
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if(doACFDT) then
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write(*,*) '-------------------------------------------------------'
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write(*,*) 'Adiabatic connection version of RPAx correlation energy'
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write(*,*) '-------------------------------------------------------'
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write(*,*)
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call ACFDT(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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write(*,'(2X,A50,F20.10)') 'AC@RPAx correlation energy (singlet) =',EcAC(1)
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write(*,'(2X,A50,F20.10)') 'AC@RPAx correlation energy (triplet) =',EcAC(2)
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write(*,'(2X,A50,F20.10)') 'AC@RPAx correlation energy =',EcAC(1) + EcAC(2)
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write(*,'(2X,A50,F20.10)') 'AC@RPAx total energy =',ENuc + ERHF + EcAC(1) + EcAC(2)
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,*)
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end if
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end subroutine RPAx
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