mirror of https://github.com/pfloos/quack
142 lines
4.5 KiB
Fortran
142 lines
4.5 KiB
Fortran
subroutine ppRPA(TDA,doACFDT,exchange_kernel,singlet,triplet,eta,nBas,nC,nO,nV,nR,ENuc,ERHF,ERI,e)
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! Perform pp-RPA calculation
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implicit none
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include 'parameters.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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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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integer :: nS
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integer :: nOOs,nOOt
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integer :: nVVs,nVVt
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double precision,allocatable :: Omega1s(:),Omega1t(:)
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double precision,allocatable :: X1s(:,:),X1t(:,:)
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double precision,allocatable :: Y1s(:,:),Y1t(:,:)
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double precision,allocatable :: Omega2s(:),Omega2t(:)
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double precision,allocatable :: X2s(:,:),X2t(:,:)
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double precision,allocatable :: Y2s(:,:),Y2t(:,:)
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double precision :: Ec_ppRPA(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(*,*)'| particle-particle RPA calculation |'
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write(*,*)'****************************************'
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write(*,*)
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! Initialization
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Ec_ppRPA(:) = 0d0
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EcAC(:) = 0d0
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! Useful quantities
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nS = nO*nV
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nOOs = nO*(nO+1)/2
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nVVs = nV*(nV+1)/2
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nOOt = nO*(nO-1)/2
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nVVt = nV*(nV-1)/2
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! Memory allocation
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allocate(Omega1s(nVVs),X1s(nVVs,nVVs),Y1s(nOOs,nVVs), &
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Omega2s(nOOs),X2s(nVVs,nOOs),Y2s(nOOs,nOOs))
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allocate(Omega1t(nVVt),X1t(nVVt,nVVt),Y1t(nOOt,nVVt), &
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Omega2t(nOOt),X2t(nVVt,nOOt),Y2t(nOOt,nOOt))
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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_pp(ispin,TDA,nBas,nC,nO,nV,nR,nOOs,nVVs,1d0,e,ERI, &
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Omega1s,X1s,Y1s,Omega2s,X2s,Y2s,Ec_ppRPA(ispin))
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call print_excitation('pp-RPA (N+2)',ispin,nVVs,Omega1s)
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call print_excitation('pp-RPA (N-2)',ispin,nOOs,Omega2s)
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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_pp(ispin,TDA,nBas,nC,nO,nV,nR,nOOt,nVVt,1d0,e,ERI, &
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Omega1t,X1t,Y1t,Omega2t,X2t,Y2t,Ec_ppRPA(ispin))
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call print_excitation('pp-RPA (N+2)',ispin,nVVt,Omega1t)
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call print_excitation('pp-RPA (N-2)',ispin,nOOt,Omega2t)
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endif
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write(*,*)
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,'(2X,A50,F20.10)') 'Tr@ppRPA correlation energy (singlet) =',Ec_ppRPA(1)
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write(*,'(2X,A50,F20.10)') 'Tr@ppRPA correlation energy (triplet) =',3d0*Ec_ppRPA(2)
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write(*,'(2X,A50,F20.10)') 'Tr@ppRPA correlation energy =',Ec_ppRPA(1) + 3d0*Ec_ppRPA(2)
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write(*,'(2X,A50,F20.10)') 'Tr@ppRPA total energy =',ENuc + ERHF + Ec_ppRPA(1) + 3d0*Ec_ppRPA(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 pp-RPA correlation energy'
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write(*,*) '---------------------------------------------------------'
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write(*,*)
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call ACFDT_Tmatrix(exchange_kernel,.false.,.false.,.false.,TDA,.false.,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS, &
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ERI,e,e,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,A3)') 'AC@ppRPA correlation energy (singlet) =',EcAC(1),' au'
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write(*,'(2X,A50,F20.10,A3)') 'AC@ppRPA correlation energy (triplet) =',EcAC(2),' au'
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write(*,'(2X,A50,F20.10,A3)') 'AC@ppRPA correlation energy =',EcAC(1) + EcAC(2),' au'
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write(*,'(2X,A50,F20.10,A3)') 'AC@ppRPA total energy =',ENuc + ERHF + EcAC(1) + EcAC(2),' au'
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,*)
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end if
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end subroutine ppRPA
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