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https://github.com/pfloos/quack
synced 2024-06-18 03:05:31 +02:00
147 lines
4.8 KiB
Fortran
147 lines
4.8 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 :: nPaa,nPbb,nPab,nP_sc,nP_sf
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integer :: nHaa,nHbb,nHab,nH_sc,nH_sf
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double precision,allocatable :: Omega1sc(:),Omega1sf(:)
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double precision,allocatable :: X1sc(:,:),X1sf(:,:)
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double precision,allocatable :: Y1sc(:,:),Y1sf(:,:)
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double precision,allocatable :: Omega2sc(:),Omega2sf(:)
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double precision,allocatable :: X2sc(:,:),X2sf(:,:)
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double precision,allocatable :: Y2sc(:,:),Y2sf(:,:)
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double precision :: Ec_ppURPA(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_ppURPA(:) = 0d0
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EcAC(:) = 0d0
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! Useful quantities
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!spin-conserved quantities
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nPaa = nV(1)*(nV(1)-1)/2
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nPbb = nV(2)*(nV(2)-1)/2
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nP_sc = nPaa + nPbb
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nHaa = nO(1)*(nO(1)-1)/2
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nHbb = nO(2)*(nO(2)-1)/2
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nH_sc = nHaa + nHbb
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!spin-flip quantities
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nPab = nV(1)*nV(2)
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nHab = nO(1)*nO(2)
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nP_sf = nPab
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nH_sf = nPab
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! Memory allocation
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allocate(Omega1sc(nP_sc),X1sc(nP_sc,nP_sc),Y1sc(nH_sc,nP_sc), &
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Omega2sc(nH_sc),X2sc(nP_sc,nH_sc),Y2sc(nH_sc,nH_sc))
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allocate(Omega1sf(nP_sf),X1sf(nP_sf,nP_sf),Y1sf(nH_sf,nP_sf), &
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Omega2sf(nH_sf),X2sf(nP_sf,nH_sf),Y2sf(nH_sf,nH_sf))
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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 unrestricted_linear_response_pp(ispin,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb,nP_sc, &
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nHaa,nHab,nHbb,nH_sc,1d0,e,ERI_aaaa,ERI_aabb,ERI_bbbb,Omega1sc,X1sc,Y1sc,Omega2sc,X2sc,Y2sc,&
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Ec_ppURPA(ispin))
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write(*,*) 'Hello!'
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call print_excitation('pp-RPA (N+2)',5,nP_sc,Omega1sc)
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call print_excitation('pp-RPA (N-2)',5,nH_sc,Omega2sc)
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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 unrestricted_linear_response_pp(ispin,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb,nP_sf, &
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nHaa,nHab,nHbb,nH_sf,1d0,e,ERI_aaaa,ERI_aabb,ERI_bbbb,Omega1sf,X1sf,Y1sf,Omega2sf,X2sf,Y2sf,&
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Ec_ppURPA(ispin))
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call print_excitation('pp-RPA (N+2)',6,nP_sf,Omega1sf)
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call print_excitation('pp-RPA (N-2)',6,nH_sf,Omega2sf)
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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_ppURPA(1)
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write(*,'(2X,A50,F20.10)') 'Tr@ppRPA correlation energy (spin-flip) =',3d0*Ec_ppURPA(2)
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write(*,'(2X,A50,F20.10)') 'Tr@ppRPA correlation energy =',Ec_ppURPA(1) + 3d0*Ec_ppURPA(2)
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write(*,'(2X,A50,F20.10)') 'Tr@ppRPA total energy =',ENuc + EUHF + Ec_ppURPA(1) + 3d0*Ec_ppURPA(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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