mirror of
https://github.com/pfloos/quack
synced 2024-09-27 20:11:30 +02:00
125 lines
3.8 KiB
Fortran
125 lines
3.8 KiB
Fortran
subroutine soG0T0(eta,nBas,nC,nO,nV,nR,ENuc,ERHF,ERI,eHF)
|
|
|
|
! Perform G0W0 calculation with a T-matrix self-energy (G0T0) in the spinorbital basis
|
|
|
|
implicit none
|
|
include 'parameters.h'
|
|
|
|
! Input variables
|
|
|
|
double precision,intent(in) :: eta
|
|
|
|
integer,intent(in) :: nBas,nC,nO,nV,nR
|
|
double precision,intent(in) :: ENuc
|
|
double precision,intent(in) :: ERHF
|
|
double precision,intent(in) :: eHF(nBas)
|
|
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
|
|
|
! Local variables
|
|
|
|
integer :: ispin
|
|
integer :: nOO
|
|
integer :: nVV
|
|
double precision :: EcRPA
|
|
double precision :: EcGM
|
|
double precision :: EcBSE
|
|
integer :: nBas2,nC2,nO2,nV2,nR2,nS2
|
|
double precision,allocatable :: Omega1(:)
|
|
double precision,allocatable :: X1(:,:)
|
|
double precision,allocatable :: Y1(:,:)
|
|
double precision,allocatable :: rho1(:,:,:)
|
|
double precision,allocatable :: Omega2(:)
|
|
double precision,allocatable :: X2(:,:)
|
|
double precision,allocatable :: Y2(:,:)
|
|
double precision,allocatable :: rho2(:,:,:)
|
|
double precision,allocatable :: SigT(:)
|
|
double precision,allocatable :: Z(:)
|
|
double precision,allocatable :: eG0T0(:)
|
|
double precision,allocatable :: seHF(:)
|
|
double precision,allocatable :: sERI(:,:,:,:)
|
|
|
|
! Hello world
|
|
|
|
write(*,*)
|
|
write(*,*)'************************************************'
|
|
write(*,*)'| One-shot soG0T0 calculation |'
|
|
write(*,*)'************************************************'
|
|
write(*,*)
|
|
|
|
! Define occupied and virtual spaces
|
|
|
|
nBas2 = 2*nBas
|
|
nO2 = 2*nO
|
|
nV2 = 2*nV
|
|
nC2 = 2*nC
|
|
nR2 = 2*nR
|
|
nS2 = nO2*nV2
|
|
|
|
|
|
! Spatial to spin orbitals
|
|
|
|
allocate(seHF(nBas2),sERI(nBas2,nBas2,nBas2,nBas2))
|
|
|
|
call spatial_to_spin_MO_energy(nBas,eHF,nBas2,seHF)
|
|
call spatial_to_spin_ERI(nBas,ERI,nBas2,sERI)
|
|
|
|
! Dimensions of the rr-RPA linear reponse matrices
|
|
|
|
nOO = nO2*(nO2 - 1)/2
|
|
nVV = nV2*(nV2 - 1)/2
|
|
|
|
! Memory allocation
|
|
|
|
allocate(Omega1(nVV),X1(nVV,nVV),Y1(nOO,nVV), &
|
|
Omega2(nOO),X2(nVV,nOO),Y2(nOO,nOO), &
|
|
rho1(nBas2,nBas2,nVV),rho2(nBas2,nBas2,nOO), &
|
|
eG0T0(nBas2),SigT(nBas2),Z(nBas2))
|
|
|
|
!----------------------------------------------
|
|
! Spinorbital basis
|
|
!----------------------------------------------
|
|
|
|
ispin = 4
|
|
|
|
! Compute linear response
|
|
|
|
call linear_response_pp(ispin,.false.,nBas2,nC2,nO2,nV2,nR2,nOO,nVV,1d0,seHF,sERI, &
|
|
Omega1,X1,Y1,Omega2,X2,Y2,EcRPA)
|
|
|
|
call print_excitation('pp-RPA (N+2)',ispin,nVV,Omega1)
|
|
call print_excitation('pp-RPA (N-2)',ispin,nOO,Omega2)
|
|
|
|
! Compute excitation densities for the T-matrix
|
|
|
|
call excitation_density_Tmatrix_so(nBas2,nC2,nO2,nV2,nR2,nOO,nVV,sERI,X1,Y1,rho1,X2,Y2,rho2)
|
|
|
|
!----------------------------------------------
|
|
! Compute T-matrix version of the self-energy
|
|
!----------------------------------------------
|
|
|
|
call self_energy_Tmatrix_diag_so(eta,nBas2,nC2,nO2,nV2,nR2,nOO,nVV,seHF, &
|
|
Omega1,rho1,Omega2,rho2,SigT)
|
|
|
|
! Compute renormalization factor for T-matrix self-energy
|
|
|
|
call renormalization_factor_Tmatrix_so(eta,nBas2,nC2,nO2,nV2,nR2,nOO,nVV,seHF, &
|
|
Omega1,rho1,Omega2,rho2,Z)
|
|
|
|
!----------------------------------------------
|
|
! Solve the quasi-particle equation
|
|
!----------------------------------------------
|
|
|
|
eG0T0(:) = seHF(:) + Z(:)*SigT(:)
|
|
|
|
!----------------------------------------------
|
|
! Dump results
|
|
!----------------------------------------------
|
|
|
|
call print_G0T0(nBas2,nO2,seHF,ENuc,ERHF,SigT,Z,eG0T0,EcGM,EcRPA)
|
|
|
|
|
|
call Bethe_Salpeter_Tmatrix_so(eta,nBas2,nC2,nO2,nV2,nR2,nS2,nOO,nVV,Omega1,X1,Y1,Omega2,X2,Y2,rho1,rho2, &
|
|
sERI,seHF,eG0T0,EcBSE)
|
|
|
|
end subroutine soG0T0
|