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https://github.com/pfloos/quack
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127 lines
3.9 KiB
Fortran
127 lines
3.9 KiB
Fortran
subroutine soG0T0(eta,nBas,nC,nO,nV,nR,ENuc,ERHF,ERI,eHF)
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! Perform G0W0 calculation with a T-matrix self-energy (G0T0) in the spinorbital basis
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implicit none
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include 'parameters.h'
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! Input variables
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double precision,intent(in) :: eta
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integer,intent(in) :: nBas,nC,nO,nV,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) :: eHF(nBas)
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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! Local variables
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integer :: ispin
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integer :: nOO
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integer :: nVV
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double precision :: EcRPA
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integer :: nBas2,nC2,nO2,nV2,nR2
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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 :: rho1(:,:,:)
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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,allocatable :: rho2(:,:,:)
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double precision,allocatable :: SigT(:)
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double precision,allocatable :: Z(:)
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double precision,allocatable :: eG0T0(:)
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double precision,allocatable :: seHF(:)
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double precision,allocatable :: sERI(:,:,:,:)
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! Hello world
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write(*,*)
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write(*,*)'************************************************'
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write(*,*)'| One-shot soG0T0 calculation |'
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write(*,*)'************************************************'
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write(*,*)
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! Define occupied and virtual spaces
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nBas2 = 2*nBas
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nO2 = 2*nO
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nV2 = 2*nV
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nC2 = 2*nC
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nR2 = 2*nR
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! Spatial to spin orbitals
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allocate(seHF(nBas2),sERI(nBas2,nBas2,nBas2,nBas2))
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call spatial_to_spin_MO_energy(nBas,eHF,nBas2,seHF)
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call spatial_to_spin_ERI(nBas,ERI,nBas2,sERI)
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! Dimensions of the rr-RPA linear reponse matrices
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nOO = nO2*(nO2 - 1)/2
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nVV = nV2*(nV2 - 1)/2
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! Memory allocation
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allocate(Omega1(nVV),X1(nVV,nVV),Y1(nOO,nVV), &
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Omega2(nOO),X2(nVV,nOO),Y2(nOO,nOO), &
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rho1(nBas2,nO2,nVV),rho2(nBas2,nV2,nOO), &
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eG0T0(nBas2),SigT(nBas2),Z(nBas2))
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!----------------------------------------------
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! Spinorbital basis
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!----------------------------------------------
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ispin = 3
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! Compute linear response
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call linear_response_pp(ispin,.true.,.false.,nBas2,nC2,nO2,nV2,nR2,nOO,nVV,seHF(:),sERI(:,:,:,:), &
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Omega1(:),X1(:,:),Y1(:,:),Omega2(:),X2(:,:),Y2(:,:), &
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EcRPA)
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call print_excitation('pp-RPA (N+2)',ispin,nVV,Omega1(:))
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call print_excitation('pp-RPA (N-2)',ispin,nOO,Omega2(:))
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! Compute excitation densities for the T-matrix
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rho1(:,:,:) = 0d0
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rho2(:,:,:) = 0d0
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call excitation_density_Tmatrix_so(nBas2,nC2,nO2,nV2,nR2,nOO,nVV,sERI(:,:,:,:), &
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X1(:,:),Y1(:,:),rho1(:,:,:),X2(:,:),Y2(:,:),rho2(:,:,:))
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!----------------------------------------------
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! Compute T-matrix version of the self-energy
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!----------------------------------------------
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! rho2(:,:,:) = 0d0
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call self_energy_Tmatrix_diag_so(eta,nBas2,nC2,nO2,nV2,nR2,nOO,nVV,seHF(:), &
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Omega1(:),rho1(:,:,:),Omega2(:),rho2(:,:,:), &
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SigT(:))
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! Compute renormalization factor for T-matrix self-energy
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call renormalization_factor_Tmatrix_so(eta,nBas2,nC2,nO2,nV2,nR2,nOO,nVV,seHF(:), &
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Omega1(:),rho1(:,:,:),Omega2(:),rho2(:,:,:), &
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Z(:))
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!----------------------------------------------
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! Solve the quasi-particle equation
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!----------------------------------------------
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eG0T0(:) = seHF(:) + SigT(:)
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! eG0T0(:) = seHF(:) + Z(:)*SigT(:)
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!----------------------------------------------
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! Dump results
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!----------------------------------------------
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call print_G0T0(nBas2,nO2,seHF(:),ENuc,ERHF,SigT(:),Z(:),eG0T0(:),EcRPA)
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end subroutine soG0T0
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