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https://github.com/pfloos/quack
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125 lines
3.8 KiB
Fortran
125 lines
3.8 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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double precision :: EcGM
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double precision :: EcBSE
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integer :: nBas2,nC2,nO2,nV2,nR2,nS2
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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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nS2 = nO2*nV2
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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,nBas2,nVV),rho2(nBas2,nBas2,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 = 4
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! Compute linear response
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call linear_response_pp(ispin,.false.,nBas2,nC2,nO2,nV2,nR2,nOO,nVV,1d0,seHF,sERI, &
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Omega1,X1,Y1,Omega2,X2,Y2,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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call excitation_density_Tmatrix_so(nBas2,nC2,nO2,nV2,nR2,nOO,nVV,sERI,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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call self_energy_Tmatrix_diag_so(eta,nBas2,nC2,nO2,nV2,nR2,nOO,nVV,seHF, &
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Omega1,rho1,Omega2,rho2,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,Z)
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!----------------------------------------------
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! Solve the quasi-particle equation
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!----------------------------------------------
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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,EcGM,EcRPA)
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call Bethe_Salpeter_Tmatrix_so(eta,nBas2,nC2,nO2,nV2,nR2,nS2,nOO,nVV,Omega1,X1,Y1,Omega2,X2,Y2,rho1,rho2, &
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sERI,seHF,eG0T0,EcBSE)
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end subroutine soG0T0
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