mirror of
https://github.com/pfloos/quack
synced 2024-06-20 04:02:18 +02:00
260 lines
8.5 KiB
Fortran
260 lines
8.5 KiB
Fortran
subroutine G0T0eh(doACFDT,exchange_kernel,doXBS,BSE,BSE2,TDA_T,TDA,dBSE,dTDA,evDyn,ppBSE, &
|
|
singlet,triplet,linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,ERHF, &
|
|
ERI_AO,ERI_MO,dipole_int,PHF,cHF,eHF,Vxc,eGT)
|
|
|
|
! Perform ehG0T0 calculation
|
|
|
|
implicit none
|
|
include 'parameters.h'
|
|
include 'quadrature.h'
|
|
|
|
! Input variables
|
|
|
|
logical,intent(in) :: doACFDT
|
|
logical,intent(in) :: exchange_kernel
|
|
logical,intent(in) :: doXBS
|
|
logical,intent(in) :: BSE
|
|
logical,intent(in) :: BSE2
|
|
logical,intent(in) :: ppBSE
|
|
logical,intent(in) :: TDA_T
|
|
logical,intent(in) :: TDA
|
|
logical,intent(in) :: dBSE
|
|
logical,intent(in) :: dTDA
|
|
logical,intent(in) :: evDyn
|
|
logical,intent(in) :: singlet
|
|
logical,intent(in) :: triplet
|
|
logical,intent(in) :: linearize
|
|
double precision,intent(in) :: eta
|
|
logical,intent(in) :: regularize
|
|
|
|
integer,intent(in) :: nBas
|
|
integer,intent(in) :: nC
|
|
integer,intent(in) :: nO
|
|
integer,intent(in) :: nV
|
|
integer,intent(in) :: nR
|
|
integer,intent(in) :: nS
|
|
double precision,intent(in) :: ENuc
|
|
double precision,intent(in) :: ERHF
|
|
double precision,intent(in) :: ERI_AO(nBas,nBas,nBas,nBas)
|
|
double precision,intent(in) :: ERI_MO(nBas,nBas,nBas,nBas)
|
|
double precision,intent(in) :: dipole_int(nBas,nBas,ncart)
|
|
double precision,intent(in) :: Vxc(nBas)
|
|
double precision,intent(in) :: eHF(nBas)
|
|
double precision,intent(in) :: cHF(nBas,nBas)
|
|
double precision,intent(in) :: PHF(nBas,nBas)
|
|
|
|
! Local variables
|
|
|
|
logical :: print_W = .true.
|
|
integer :: ispin
|
|
double precision :: EcRPA
|
|
double precision :: EcBSE(nspin)
|
|
double precision :: EcAC(nspin)
|
|
double precision :: EcppBSE(nspin)
|
|
double precision :: EcGM
|
|
double precision,allocatable :: SigX(:)
|
|
double precision,allocatable :: SigC(:)
|
|
double precision,allocatable :: Z(:)
|
|
double precision,allocatable :: OmRPA(:)
|
|
double precision,allocatable :: XpY_RPA(:,:)
|
|
double precision,allocatable :: XmY_RPA(:,:)
|
|
double precision,allocatable :: rhoL_RPA(:,:,:)
|
|
double precision,allocatable :: rhoR_RPA(:,:,:)
|
|
|
|
double precision,allocatable :: eGTlin(:)
|
|
|
|
! Output variables
|
|
|
|
double precision :: eGT(nBas)
|
|
|
|
! Hello world
|
|
|
|
write(*,*)
|
|
write(*,*)'************************************************'
|
|
write(*,*)'| One-shot eh G0T0 calculation |'
|
|
write(*,*)'************************************************'
|
|
write(*,*)
|
|
|
|
! Initialization
|
|
|
|
EcRPA = 0d0
|
|
|
|
! TDA for T
|
|
|
|
if(TDA_T) then
|
|
write(*,*) 'Tamm-Dancoff approximation for eh T-matrix!'
|
|
write(*,*)
|
|
end if
|
|
|
|
! TDA
|
|
|
|
if(TDA) then
|
|
write(*,*) 'Tamm-Dancoff approximation activated!'
|
|
write(*,*)
|
|
end if
|
|
|
|
! Spin manifold
|
|
|
|
ispin = 2
|
|
|
|
! Memory allocation
|
|
|
|
allocate(SigC(nBas),SigX(nBas),Z(nBas),OmRPA(nS),XpY_RPA(nS,nS),XmY_RPA(nS,nS), &
|
|
rhoL_RPA(nBas,nBas,nS),rhoR_RPA(nBas,nBas,nS),eGTlin(nBas))
|
|
|
|
!-------------------!
|
|
! Compute screening !
|
|
!-------------------!
|
|
|
|
call linear_response(ispin,.false.,TDA_T,eta,nBas,nC,nO,nV,nR,nS,1d0, &
|
|
eHF,ERI_MO,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
|
|
|
|
if(print_W) call print_excitation('RPA@HF ',ispin,nS,OmRPA)
|
|
|
|
!--------------------------!
|
|
! Compute spectral weights !
|
|
!--------------------------!
|
|
|
|
call GTeh_excitation_density(nBas,nC,nO,nR,nS,ERI_MO,XpY_RPA,XmY_RPA,rhoL_RPA,rhoR_RPA)
|
|
|
|
!------------------------!
|
|
! Compute GW self-energy !
|
|
!------------------------!
|
|
|
|
call self_energy_exchange_diag(nBas,cHF,PHF,ERI_AO,SigX)
|
|
|
|
if(regularize) then
|
|
|
|
! call regularized_self_energy_correlation_diag(eta,nBas,nC,nO,nV,nR,nS,eHF,OmRPA,rho_RPA,EcGM,SigC)
|
|
! call regularized_renormalization_factor(eta,nBas,nC,nO,nV,nR,nS,eHF,OmRPA,rho_RPA,Z)
|
|
|
|
else
|
|
|
|
call GTeh_self_energy_diag(eta,nBas,nC,nO,nV,nR,nS,eHF,OmRPA,rhoL_RPA,rhoR_RPA,EcGM,SigC)
|
|
call GTeh_renormalization_factor(eta,nBas,nC,nO,nV,nR,nS,eHF,OmRPA,rhoL_RPA,rhoR_RPA,Z)
|
|
|
|
end if
|
|
|
|
!-----------------------------------!
|
|
! Solve the quasi-particle equation !
|
|
!-----------------------------------!
|
|
|
|
eGTlin(:) = eHF(:) + Z(:)*(SigX(:) + SigC(:) - Vxc(:))
|
|
|
|
! Linearized or graphical solution?
|
|
|
|
if(linearize) then
|
|
|
|
write(*,*) ' *** Quasiparticle energies obtained by linearization *** '
|
|
write(*,*)
|
|
|
|
eGT(:) = eGTlin(:)
|
|
|
|
else
|
|
|
|
write(*,*) ' *** Quasiparticle energies obtained by root search (experimental) *** '
|
|
write(*,*)
|
|
|
|
! call QP_graph(nBas,nC,nO,nV,nR,nS,eta,eHF,SigX,Vxc,OmRPA,rho_RPA,eGWlin,eGW)
|
|
|
|
! Find all the roots of the QP equation if necessary
|
|
|
|
! call QP_roots(nBas,nC,nO,nV,nR,nS,eta,eHF,Om,rho,eGWlin)
|
|
|
|
end if
|
|
|
|
! Compute the RPA correlation energy
|
|
|
|
call linear_response(ispin,.false.,TDA_T,eta,nBas,nC,nO,nV,nR,nS,1d0,eGT,ERI_MO, &
|
|
EcRPA,OmRPA,XpY_RPA,XmY_RPA)
|
|
|
|
!--------------!
|
|
! Dump results !
|
|
!--------------!
|
|
|
|
call print_G0T0eh(nBas,nO,eHF,ENuc,ERHF,SigC,Z,eGT,EcRPA,EcGM)
|
|
|
|
! Deallocate memory
|
|
|
|
! deallocate(SigC,Z,OmRPA,XpY_RPA,XmY_RPA,rho_RPA,eGWlin)
|
|
|
|
! Plot stuff
|
|
|
|
! call plot_GW(nBas,nC,nO,nV,nR,nS,eHF,eGW,OmRPA,rho_RPA)
|
|
|
|
! Perform BSE calculation
|
|
|
|
! if(BSE) then
|
|
|
|
! call Bethe_Salpeter(BSE2,TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,dipole_int,eHF,eGW,EcBSE)
|
|
|
|
! if(exchange_kernel) then
|
|
!
|
|
! EcBSE(1) = 0.5d0*EcBSE(1)
|
|
! EcBSE(2) = 1.5d0*EcBSE(2)
|
|
!
|
|
! end if
|
|
|
|
! write(*,*)
|
|
! write(*,*)'-------------------------------------------------------------------------------'
|
|
! write(*,'(2X,A50,F20.10,A3)') 'Tr@BSE@G0W0 correlation energy (singlet) =',EcBSE(1),' au'
|
|
! write(*,'(2X,A50,F20.10,A3)') 'Tr@BSE@G0W0 correlation energy (triplet) =',EcBSE(2),' au'
|
|
! write(*,'(2X,A50,F20.10,A3)') 'Tr@BSE@G0W0 correlation energy =',EcBSE(1) + EcBSE(2),' au'
|
|
! write(*,'(2X,A50,F20.10,A3)') 'Tr@BSE@G0W0 total energy =',ENuc + ERHF + EcBSE(1) + EcBSE(2),' au'
|
|
! write(*,*)'-------------------------------------------------------------------------------'
|
|
! write(*,*)
|
|
|
|
! Compute the BSE correlation energy via the adiabatic connection
|
|
|
|
! if(doACFDT) then
|
|
|
|
! write(*,*) '-------------------------------------------------------------'
|
|
! write(*,*) ' Adiabatic connection version of BSE@G0W0 correlation energy '
|
|
! write(*,*) '-------------------------------------------------------------'
|
|
! write(*,*)
|
|
|
|
! if(doXBS) then
|
|
|
|
! write(*,*) '*** scaled screening version (XBS) ***'
|
|
! write(*,*)
|
|
|
|
! end if
|
|
|
|
! call ACFDT(exchange_kernel,doXBS,.true.,TDA_T,TDA,BSE,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,eHF,eGW,EcAC)
|
|
|
|
! write(*,*)
|
|
! write(*,*)'-------------------------------------------------------------------------------'
|
|
! write(*,'(2X,A50,F20.10,A3)') 'AC@BSE@G0W0 correlation energy (singlet) =',EcAC(1),' au'
|
|
! write(*,'(2X,A50,F20.10,A3)') 'AC@BSE@G0W0 correlation energy (triplet) =',EcAC(2),' au'
|
|
! write(*,'(2X,A50,F20.10,A3)') 'AC@BSE@G0W0 correlation energy =',EcAC(1) + EcAC(2),' au'
|
|
! write(*,'(2X,A50,F20.10,A3)') 'AC@BSE@G0W0 total energy =',ENuc + ERHF + EcAC(1) + EcAC(2),' au'
|
|
! write(*,*)'-------------------------------------------------------------------------------'
|
|
! write(*,*)
|
|
|
|
! end if
|
|
|
|
! end if
|
|
|
|
! if(ppBSE) then
|
|
|
|
! call Bethe_Salpeter_pp(TDA_T,TDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,dipole_int,eHF,eGW,EcppBSE)
|
|
|
|
! write(*,*)
|
|
! write(*,*)'-------------------------------------------------------------------------------'
|
|
! write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@G0W0 correlation energy (singlet) =',EcppBSE(1),' au'
|
|
! write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@G0W0 correlation energy (triplet) =',3d0*EcppBSE(2),' au'
|
|
! write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@G0W0 correlation energy =',EcppBSE(1) + 3d0*EcppBSE(2),' au'
|
|
! write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@G0W0 total energy =',ENuc + ERHF + EcppBSE(1) + 3d0*EcppBSE(2),' au'
|
|
! write(*,*)'-------------------------------------------------------------------------------'
|
|
! write(*,*)
|
|
|
|
! end if
|
|
|
|
! if(BSE) call ufBSE(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF,eGW)
|
|
! if(BSE) call ufXBSE(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF,OmRPA,rho_RPA)
|
|
|
|
! if(BSE) call XBSE(TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,dipole_int,eHF,eGW,EcBSE)
|
|
|
|
|
|
end subroutine
|