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https://github.com/pfloos/quack
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129 lines
4.1 KiB
Fortran
129 lines
4.1 KiB
Fortran
subroutine RPA(doACFDT,exchange_kernel,singlet_manifold,triplet_manifold,eta, &
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nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,e)
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! Perform a direct random phase approximation calculation
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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) :: doACFDT
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logical,intent(in) :: exchange_kernel
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logical,intent(in) :: singlet_manifold
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logical,intent(in) :: triplet_manifold
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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) :: 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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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 :: EcRPA(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 |'
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write(*,*)'***********************************************'
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write(*,*)
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! Initialization
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EcRPA(:) = 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_manifold) then
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ispin = 1
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call linear_response(ispin,.true.,.false.,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,e,ERI,rho, &
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EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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call print_excitation('RPA ',ispin,nS,Omega(:,ispin))
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endif
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! Triplet manifold
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if(triplet_manifold) then
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ispin = 2
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call linear_response(ispin,.true.,.false.,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,e,ERI,rho, &
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EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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call print_excitation('RPA ',ispin,nS,Omega(:,ispin))
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endif
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if(exchange_kernel) then
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EcRPA(1) = 0.5d0*EcRPA(1)
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EcRPA(2) = 1.5d0*EcRPA(1)
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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@RPA correlation energy (singlet) =',EcRPA(1)
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write(*,'(2X,A50,F20.10)') 'Tr@RPA correlation energy (triplet) =',EcRPA(2)
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write(*,'(2X,A50,F20.10)') 'Tr@RPA correlation energy =',EcRPA(1) + EcRPA(2)
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write(*,'(2X,A50,F20.10)') 'Tr@RPA total energy =',ENuc + ERHF + EcRPA(1) + EcRPA(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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! Switch off ACFDT for RPA as the trace formula is equivalent
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if(doACFDT) then
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write(*,*) '------------------------------------------------------'
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write(*,*) 'Adiabatic connection version of RPA correlation energy'
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write(*,*) '------------------------------------------------------'
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write(*,*)
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call ACFDT(exchange_kernel,.false.,.true.,.false.,.false.,.false.,singlet_manifold,triplet_manifold,eta, &
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nBas,nC,nO,nV,nR,nS,ERI,e,e,Omega,XpY,XmY,rho,EcAC)
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if(exchange_kernel) then
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EcAC(1) = 0.5d0*EcAC(1)
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EcAC(2) = 1.5d0*EcAC(1)
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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)') 'AC@RPA correlation energy (singlet) =',EcAC(1)
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write(*,'(2X,A50,F20.10)') 'AC@RPA correlation energy (triplet) =',EcAC(2)
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write(*,'(2X,A50,F20.10)') 'AC@RPA correlation energy =',EcAC(1) + EcAC(2)
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write(*,'(2X,A50,F20.10)') 'AC@RPA 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 RPA
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