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https://github.com/pfloos/quack
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136 lines
4.5 KiB
Fortran
136 lines
4.5 KiB
Fortran
subroutine ppURPA(TDA,doACFDT,spin_conserved,spin_flip,nBas,nC,nO,nV,nR,ENuc,EUHF,ERI_aaaa,ERI_aabb,ERI_bbbb,e)
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! Perform unrestricted pp-RPA calculations
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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) :: spin_conserved
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logical,intent(in) :: spin_flip
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integer,intent(in) :: nBas
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integer,intent(in) :: nC(nspin)
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integer,intent(in) :: nO(nspin)
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integer,intent(in) :: nV(nspin)
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integer,intent(in) :: nR(nspin)
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double precision,intent(in) :: ENuc
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double precision,intent(in) :: EUHF
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double precision,intent(in) :: e(nBas,nspin)
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double precision,intent(in) :: ERI_aaaa(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: ERI_aabb(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: ERI_bbbb(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 :: nPaa,nPbb,nPab,nPt
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integer :: nHaa,nHbb,nHab,nHt
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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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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 URPA 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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nPaa = nV(1)*(nV(1)-1)/2
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nPab = nV(1)*nV(2)
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nPbb = nV(2)*nV(2)
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nPt = nPaa + nPab + nPbb
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nHaa = nO(1)*(nO(1)-1)/2
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nHab = nO(1)*nO(2)
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nHbb = nO(2)*nO(2)
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nHt = nHaa + nHab + nHbb
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! Memory allocation
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allocate(Omega1(nPt),X1(nPt,nPt),Y1(nHt,nPt), &
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Omega2(nHt),X2(nPt,nHt),Y2(nHt,nHt))
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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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! Spin-conserved manifold
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if(spin_conserved) 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)',5,nVVs,Omega1s)
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! call print_excitation('pp-RPA (N-2)',5,nOOs,Omega2s)
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endif
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! Spin-flip manifold
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if(spin_flip) 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)',6,nVVt,Omega1t)
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! call print_excitation('pp-RPA (N-2)',6,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 (spin-conserved) =',Ec_ppRPA(1)
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write(*,'(2X,A50,F20.10)') 'Tr@ppRPA correlation energy (spin-flip) =',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 + EUHF + 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_pp(TDA,singlet,triplet,nBas,nC,nO,nV,nR,nS,ERI,e,EcAC)
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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 ppURPA
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