mirror of https://github.com/pfloos/quack
168 lines
5.4 KiB
Fortran
168 lines
5.4 KiB
Fortran
subroutine ppURPA(dotest,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) :: dotest
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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,iblock
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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 :: Om1sc(:),Om1sf(:)
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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 :: Om2sc(:),Om2sf(:)
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double precision,allocatable :: X2sc(:,:),X2sf(:,:)
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double precision,allocatable :: Y2sc(:,:),Y2sf(:,:)
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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(*,*)'* Unrestricted pp-RPA 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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!alpha-beta block
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ispin = 1
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iblock = 3
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nPab = nV(1)*nV(2)
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nHab = nO(1)*nO(2)
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nP_sc = nPab
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nH_sc = nHab
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! Memory allocation
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allocate(Om1sc(nP_sc),X1sc(nP_sc,nP_sc),Y1sc(nH_sc,nP_sc), &
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Om2sc(nH_sc),X2sc(nP_sc,nH_sc),Y2sc(nH_sc,nH_sc))
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call ppULR(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb, &
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nP_sc,nHaa,nHab,nHbb,nH_sc,1d0,e,ERI_aaaa, &
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ERI_aabb,ERI_bbbb,Om1sc,X1sc,Y1sc, &
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Om2sc,X2sc,Y2sc,EcRPA(ispin))
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call print_excitation_energies('ppRPA@UHF','2p (alpha-beta)',nP_sc,Om1sc)
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call print_excitation_energies('ppRPA@UHF','2h (alpha-beta)',nH_sc,Om2sc)
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!alpha-alpha block
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ispin = 2
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iblock = 4
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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_sf = nPaa
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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_sf = nHaa
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allocate(Om1sf(nP_sf),X1sf(nP_sf,nP_sf),Y1sf(nH_sf,nP_sf), &
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Om2sf(nH_sf),X2sf(nP_sf,nH_sf),Y2sf(nH_sf,nH_sf))
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call ppULR(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb, &
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nP_sf,nHaa,nHab,nHbb,nH_sf,1d0,e,ERI_aaaa, &
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ERI_aabb,ERI_bbbb,Om1sf,X1sf,Y1sf, &
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Om2sf,X2sf,Y2sf,EcRPA(ispin))
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call print_excitation_energies('ppRPA@UHF','2h (alpha-alpha)',nP_sf,Om1sf)
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call print_excitation_energies('ppRPA@UHF','2p (alpha-alpha)',nH_sf,Om2sf)
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deallocate(Om1sf,X1sf,Y1sf,Om2sf,X2sf,Y2sf)
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!beta-beta block
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iblock = 7
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nP_sf = nPbb
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nH_sf = nHbb
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allocate(Om1sf(nP_sf),X1sf(nP_sf,nP_sf),Y1sf(nH_sf,nP_sf), &
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Om2sf(nH_sf),X2sf(nP_sf,nH_sf),Y2sf(nH_sf,nH_sf))
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call ppULR(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb,&
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nP_sf,nHaa,nHab,nHbb,nH_sf,1d0,e,ERI_aaaa,&
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ERI_aabb,ERI_bbbb,Om1sf,X1sf,Y1sf,&
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Om2sf,X2sf,Y2sf,EcRPA(ispin))
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call print_excitation_energies('ppRPA@UHF','2p (beta-beta)',nP_sf,Om1sf)
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call print_excitation_energies('ppRPA@UHF','2h (beta-beta)',nH_sf,Om2sf)
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EcRPA(2) = 3d0*EcRPA(2)
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write(*,*)
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,'(2X,A50,F20.10,A3)') 'Tr@ppURPA correlation energy (spin-conserved) = ',EcRPA(1),' au'
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write(*,'(2X,A50,F20.10,A3)') 'Tr@ppURPA correlation energy (spin-flip) = ',EcRPA(2),' au'
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write(*,'(2X,A50,F20.10,A3)') 'Tr@ppURPA correlation energy = ',sum(EcRPA),' au'
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write(*,'(2X,A50,F20.10,A3)') 'Tr@ppURPA total energy = ',ENuc + EUHF + sum(EcRPA),' au'
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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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! Testing zone
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if(dotest) then
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call dump_test_value('U','ppRPA correlation energy',sum(EcRPA))
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end if
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end subroutine
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