mirror of
https://github.com/pfloos/quack
synced 2024-12-23 04:43:53 +01:00
add G0W0
This commit is contained in:
parent
114ac2d1d1
commit
246f4dea48
238
src/MBPT/G0W0.f90
Normal file
238
src/MBPT/G0W0.f90
Normal file
@ -0,0 +1,238 @@
|
||||
subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA_W,TDA, &
|
||||
dBSE,dTDA,evDyn,singlet,triplet,linearize,eta, &
|
||||
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int,PHF,cHF,eHF,Vxc,eG0W0)
|
||||
|
||||
! Perform G0W0 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) :: COHSEX
|
||||
logical,intent(in) :: SOSEX
|
||||
logical,intent(in) :: BSE
|
||||
logical,intent(in) :: TDA_W
|
||||
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
|
||||
|
||||
integer,intent(in) :: nBas,nC,nO,nV,nR,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 :: 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 :: rho_RPA(:,:,:)
|
||||
|
||||
double precision,allocatable :: eG0W0lin(:)
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision :: eG0W0(nBas)
|
||||
|
||||
! Hello world
|
||||
|
||||
write(*,*)
|
||||
write(*,*)'************************************************'
|
||||
write(*,*)'| One-shot G0W0 calculation |'
|
||||
write(*,*)'************************************************'
|
||||
write(*,*)
|
||||
|
||||
! Initialization
|
||||
|
||||
EcRPA = 0d0
|
||||
|
||||
! SOSEX correction
|
||||
|
||||
if(SOSEX) then
|
||||
write(*,*) 'SOSEX correction activated but BUG!'
|
||||
stop
|
||||
end if
|
||||
|
||||
! COHSEX approximation
|
||||
|
||||
if(COHSEX) then
|
||||
write(*,*) 'COHSEX approximation activated!'
|
||||
write(*,*)
|
||||
end if
|
||||
|
||||
! TDA for W
|
||||
|
||||
if(TDA_W) then
|
||||
write(*,*) 'Tamm-Dancoff approximation for dynamic screening!'
|
||||
write(*,*)
|
||||
end if
|
||||
|
||||
! TDA
|
||||
|
||||
if(TDA) then
|
||||
write(*,*) 'Tamm-Dancoff approximation activated!'
|
||||
write(*,*)
|
||||
end if
|
||||
|
||||
! Spin manifold
|
||||
|
||||
ispin = 1
|
||||
|
||||
! Memory allocation
|
||||
|
||||
allocate(SigC(nBas),SigX(nBas),Z(nBas),OmRPA(nS),XpY_RPA(nS,nS),XmY_RPA(nS,nS),rho_RPA(nBas,nBas,nS),eG0W0lin(nBas))
|
||||
|
||||
!-------------------!
|
||||
! Compute screening !
|
||||
!-------------------!
|
||||
|
||||
call linear_response(ispin,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0, &
|
||||
eHF,ERI_MO,OmRPA,rho_RPA,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
|
||||
|
||||
if(print_W) call print_excitation('RPA@HF ',ispin,nS,OmRPA)
|
||||
|
||||
!--------------------------!
|
||||
! Compute spectral weights !
|
||||
!--------------------------!
|
||||
|
||||
call excitation_density(nBas,nC,nO,nR,nS,ERI_MO,XpY_RPA,rho_RPA)
|
||||
|
||||
!------------------------!
|
||||
! Compute GW self-energy !
|
||||
!------------------------!
|
||||
|
||||
call self_energy_exchange_diag(nBas,cHF,PHF,ERI_AO,SigX)
|
||||
call self_energy_correlation_diag(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eHF,OmRPA,rho_RPA,EcGM,SigC)
|
||||
|
||||
!--------------------------------!
|
||||
! Compute renormalization factor !
|
||||
!--------------------------------!
|
||||
|
||||
call renormalization_factor(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eHF,OmRPA,rho_RPA,Z)
|
||||
|
||||
!-----------------------------------!
|
||||
! Solve the quasi-particle equation !
|
||||
!-----------------------------------!
|
||||
|
||||
eG0W0lin(:) = eHF(:) + Z(:)*(SigX(:) + SigC(:) - Vxc(:))
|
||||
|
||||
! Linearized or graphical solution?
|
||||
|
||||
if(linearize) then
|
||||
|
||||
write(*,*) ' *** Quasiparticle energies obtained by linearization *** '
|
||||
write(*,*)
|
||||
|
||||
eG0W0(:) = eG0W0lin(:)
|
||||
|
||||
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,eG0W0lin,eG0W0)
|
||||
|
||||
! Find all the roots of the QP equation if necessary
|
||||
|
||||
! call QP_roots(nBas,nC,nO,nV,nR,nS,eta,eHF,Omega,rho,eGWlin)
|
||||
|
||||
end if
|
||||
|
||||
! Compute the RPA correlation energy
|
||||
|
||||
call linear_response(ispin,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eG0W0,ERI_MO,OmRPA, &
|
||||
rho_RPA,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
|
||||
|
||||
!--------------!
|
||||
! Dump results !
|
||||
!--------------!
|
||||
|
||||
call print_G0W0(nBas,nO,eHF,ENuc,ERHF,SigC,Z,eG0W0,EcRPA,EcGM)
|
||||
|
||||
! Deallocate memory
|
||||
|
||||
deallocate(SigC,Z,OmRPA,XpY_RPA,XmY_RPA,rho_RPA,eG0W0lin)
|
||||
|
||||
! 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(TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,dipole_int,eHF,eG0W0,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)') 'Tr@BSE@G0W0 correlation energy (singlet) =',EcBSE(1)
|
||||
write(*,'(2X,A50,F20.10)') 'Tr@BSE@G0W0 correlation energy (triplet) =',EcBSE(2)
|
||||
write(*,'(2X,A50,F20.10)') 'Tr@BSE@G0W0 correlation energy =',EcBSE(1) + EcBSE(2)
|
||||
write(*,'(2X,A50,F20.10)') 'Tr@BSE@G0W0 total energy =',ENuc + ERHF + EcBSE(1) + EcBSE(2)
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
write(*,*)
|
||||
|
||||
! Compute the BSE correlation energy via the adiabatic connection
|
||||
|
||||
if(doACFDT) then
|
||||
|
||||
write(*,*) '--------------------------------------------------------------'
|
||||
write(*,*) ' Adiabatic connection version of BSE@UG0W0 correlation energy '
|
||||
write(*,*) '--------------------------------------------------------------'
|
||||
write(*,*)
|
||||
|
||||
if(doXBS) then
|
||||
|
||||
write(*,*) '*** scaled screening version (XBS) ***'
|
||||
write(*,*)
|
||||
|
||||
end if
|
||||
|
||||
call ACFDT(exchange_kernel,doXBS,.true.,TDA_W,TDA,BSE,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,eHF,eG0W0,EcAC)
|
||||
|
||||
write(*,*)
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
write(*,'(2X,A50,F20.10)') 'AC@BSE@UG0W0 correlation energy (singlet) =',EcAC(1)
|
||||
write(*,'(2X,A50,F20.10)') 'AC@BSE@UG0W0 correlation energy (triplet) =',EcAC(2)
|
||||
write(*,'(2X,A50,F20.10)') 'AC@BSE@UG0W0 correlation energy =',EcAC(1) + EcAC(2)
|
||||
write(*,'(2X,A50,F20.10)') 'AC@BSE@UG0W0 total energy =',ENuc + ERHF + EcAC(1) + EcAC(2)
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
write(*,*)
|
||||
|
||||
end if
|
||||
|
||||
end if
|
||||
|
||||
end subroutine G0W0
|
||||
Loading…
Reference in New Issue
Block a user