mirror of https://github.com/pfloos/quack
123 lines
3.4 KiB
Fortran
123 lines
3.4 KiB
Fortran
subroutine UG0F2(BSE,TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip,linearize,eta,nBas,nC,nO,nV,nR,nS,ENuc,EUHF, &
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S,ERI,ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_aa,dipole_int_bb,eHF)
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! Perform unrestricted G0W0 calculation
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implicit none
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include 'parameters.h'
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include 'quadrature.h'
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! Input variables
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logical,intent(in) :: BSE
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logical,intent(in) :: TDA
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logical,intent(in) :: dBSE
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logical,intent(in) :: dTDA
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logical,intent(in) :: evDyn
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logical,intent(in) :: spin_conserved
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logical,intent(in) :: spin_flip
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logical,intent(in) :: linearize
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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(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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integer,intent(in) :: nS(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) :: S(nBas,nBas)
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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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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double precision,intent(in) :: dipole_int_aa(nBas,nBas,ncart)
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double precision,intent(in) :: dipole_int_bb(nBas,nBas,ncart)
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double precision,intent(in) :: eHF(nBas,nspin)
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! Local variables
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integer :: is
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integer :: ispin
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double precision :: Ec(nsp)
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double precision :: EcBSE(nspin)
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double precision,allocatable :: SigC(:,:)
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double precision,allocatable :: Z(:,:)
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integer :: nS_aa,nS_bb,nS_sc
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double precision,allocatable :: eGF2lin(:,:)
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double precision,allocatable :: eGF2(:,:)
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! Output variables
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! Hello world
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write(*,*)
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write(*,*)'************************************************'
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write(*,*)'| One-shot G0F2 calculation |'
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write(*,*)'| *** Unrestricted version *** |'
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write(*,*)'************************************************'
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write(*,*)
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! TDA
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if(TDA) then
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write(*,*) 'Tamm-Dancoff approximation activated!'
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write(*,*)
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end if
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! Memory allocation
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nS_aa = nS(1)
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nS_bb = nS(2)
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nS_sc = nS_aa + nS_bb
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allocate(SigC(nBas,nspin),Z(nBas,nspin),eGF2(nBas,nspin),eGF2lin(nBas,nspin))
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!---------------------!
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! Compute self-energy !
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!---------------------!
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call unrestricted_self_energy_GF2_diag(nBas,nC,nO,nV,nR,eta,ERI_aaaa,ERI_aabb,ERI_bbbb,eHF,eGF2,SigC,Z)
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!-----------------------------------!
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! Solve the quasi-particle equation !
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!-----------------------------------!
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eGF2lin(:,:) = eHF(:,:) + Z(:,:)*SigC(:,:)
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if(linearize) then
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write(*,*) ' *** Quasiparticle energies obtained by linearization *** '
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write(*,*)
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eGF2(:,:) = eGF2lin(:,:)
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else
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! Find graphical solution of the QP equation
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print*,'!!! Graphical solution NYI for UG0F2 !!!'
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stop
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end if
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! Compute MP2 correlation energy
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call UMP2(nBas,nC,nO,nV,nR,ERI_aaaa,ERI_aabb,ERI_bbbb,ENuc,EUHF,eHF,Ec)
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! Dump results
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call print_UG0F2(nBas,nO,eHF,ENuc,EUHF,SigC,Z,eGF2,Ec)
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! Perform BSE calculation
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if(BSE) then
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print*,'!!! BSE2 NYI for UG0F2 !!!'
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end if
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end subroutine UG0F2
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