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https://github.com/pfloos/quack
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113 lines
3.4 KiB
Fortran
113 lines
3.4 KiB
Fortran
subroutine ppRPA(singlet_manifold,triplet_manifold,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) :: singlet_manifold
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logical,intent(in) :: triplet_manifold
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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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logical :: dRPA
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logical :: TDA
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logical :: BSE
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integer :: ispin
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integer :: nOO
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integer :: nVV
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double precision,allocatable :: Omega1(:,:)
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double precision,allocatable :: X1(:,:,:)
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double precision,allocatable :: Y1(:,:,:)
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double precision,allocatable :: Omega2(:,:)
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double precision,allocatable :: X2(:,:,:)
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double precision,allocatable :: Y2(:,:,:)
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double precision :: Ec_ppRPA(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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! Useful quantities
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nOO = nO*(nO-1)/2
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nVV = nV*(nV-1)/2
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! Initialization
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Ec_ppRPA(:) = 0d0
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! Switch on exchange for TDHF
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dRPA = .false.
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! Switch off Tamm-Dancoff approximation for TDHF
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TDA = .false.
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! Switch off Bethe-Salpeter equation for TDHF
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BSE = .false.
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! Memory allocation
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allocate(Omega1(nVV,nspin),X1(nVV,nVV,nspin),Y1(nOO,nVV,nspin), &
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Omega2(nOO,nspin),X2(nVV,nOO,nspin),Y2(nOO,nOO,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_pp(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI, &
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Omega1(:,ispin),X1(:,:,ispin),Y1(:,:,ispin), &
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Omega2(:,ispin),X2(:,:,ispin),Y2(:,:,ispin), &
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Ec_ppRPA(ispin))
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call print_excitation('pp-RPA (N+2)',ispin,nVV,Omega1(:,ispin))
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call print_excitation('pp-RPA (N-2)',ispin,nOO,Omega2(:,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_pp(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI, &
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Omega1(:,ispin),X1(:,:,ispin),Y1(:,:,ispin), &
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Omega2(:,ispin),X2(:,:,ispin),Y2(:,:,ispin), &
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Ec_ppRPA(ispin))
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call print_excitation('pp-RPA (N+2)',ispin,nVV,Omega1(:,ispin))
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call print_excitation('pp-RPA (N-2)',ispin,nOO,Omega2(:,ispin))
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endif
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write(*,*)
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,'(2X,A40,F15.6)') 'pp-RPA correlation energy (singlet) =',Ec_ppRPA(1)
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write(*,'(2X,A40,F15.6)') 'pp-RPA correlation energy (triplet) =',Ec_ppRPA(2)
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write(*,'(2X,A40,F15.6)') 'pp-RPA correlation energy =',Ec_ppRPA(1) + Ec_ppRPA(2)
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write(*,'(2X,A40,F15.6)') 'pp-RPA total energy =',ENuc + ERHF + Ec_ppRPA(1) + Ec_ppRPA(2)
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,*)
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end subroutine ppRPA
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