mirror of
https://github.com/pfloos/quack
synced 2024-08-15 00:58:34 +02:00
295 lines
8.5 KiB
Fortran
295 lines
8.5 KiB
Fortran
subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA_W,TDA, &
|
|
G0W,GW0,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF, &
|
|
ERI_AO,ERI_MO,dipole_int,PHF,cHF,eHF,Vxc,eG0W0)
|
|
|
|
! Perform self-consistent eigenvalue-only GW calculation
|
|
|
|
implicit none
|
|
include 'parameters.h'
|
|
|
|
! Input variables
|
|
|
|
integer,intent(in) :: maxSCF
|
|
integer,intent(in) :: max_diis
|
|
double precision,intent(in) :: thresh
|
|
double precision,intent(in) :: ENuc
|
|
double precision,intent(in) :: ERHF
|
|
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) :: G0W
|
|
logical,intent(in) :: GW0
|
|
logical,intent(in) :: singlet
|
|
logical,intent(in) :: triplet
|
|
double precision,intent(in) :: eta
|
|
integer,intent(in) :: nBas,nC,nO,nV,nR,nS
|
|
double precision,intent(in) :: PHF(nBas,nBas)
|
|
double precision,intent(in) :: eHF(nBas)
|
|
double precision,intent(in) :: cHF(nBas,nBas)
|
|
double precision,intent(in) :: Vxc(nBas)
|
|
double precision,intent(in) :: eG0W0(nBas)
|
|
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)
|
|
|
|
! Local variables
|
|
|
|
logical :: linear_mixing
|
|
integer :: ispin
|
|
integer :: nSCF
|
|
integer :: n_diis
|
|
double precision :: rcond
|
|
double precision :: Conv
|
|
double precision :: EcRPA
|
|
double precision :: EcBSE(nspin)
|
|
double precision :: EcAC(nspin)
|
|
double precision :: EcGM
|
|
double precision :: alpha
|
|
double precision,allocatable :: error_diis(:,:)
|
|
double precision,allocatable :: e_diis(:,:)
|
|
double precision,allocatable :: eGW(:)
|
|
double precision,allocatable :: eOld(:)
|
|
double precision,allocatable :: Z(:)
|
|
double precision,allocatable :: SigX(:)
|
|
double precision,allocatable :: SigC(:)
|
|
double precision,allocatable :: OmRPA(:)
|
|
double precision,allocatable :: XpY_RPA(:,:)
|
|
double precision,allocatable :: XmY_RPA(:,:)
|
|
double precision,allocatable :: rho_RPA(:,:,:)
|
|
|
|
! Hello world
|
|
|
|
write(*,*)
|
|
write(*,*)'************************************************'
|
|
write(*,*)'| Self-consistent evGW calculation |'
|
|
write(*,*)'************************************************'
|
|
write(*,*)
|
|
|
|
! 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
|
|
|
|
! GW0
|
|
|
|
if(GW0) then
|
|
write(*,*) 'GW0 scheme activated!'
|
|
write(*,*)
|
|
end if
|
|
|
|
! G0W
|
|
|
|
if(G0W) then
|
|
write(*,*) 'G0W scheme activated!'
|
|
write(*,*)
|
|
end if
|
|
|
|
! Linear mixing
|
|
|
|
linear_mixing = .false.
|
|
alpha = 0.2d0
|
|
|
|
! Memory allocation
|
|
|
|
allocate(eGW(nBas),eOld(nBas),Z(nBas),SigX(nBas),SigC(nBas),OmRPA(nS),XpY_RPA(nS,nS),XmY_RPA(nS,nS), &
|
|
rho_RPA(nBas,nBas,nS),error_diis(nBas,max_diis),e_diis(nBas,max_diis))
|
|
|
|
! Compute the exchange part of the self-energy
|
|
|
|
call self_energy_exchange_diag(nBas,cHF,PHF,ERI_AO,SigX)
|
|
|
|
! Initialization
|
|
|
|
nSCF = 0
|
|
ispin = 1
|
|
n_diis = 0
|
|
Conv = 1d0
|
|
e_diis(:,:) = 0d0
|
|
error_diis(:,:) = 0d0
|
|
eGW(:) = eG0W0(:)
|
|
eOld(:) = eGW(:)
|
|
Z(:) = 1d0
|
|
|
|
!------------------------------------------------------------------------
|
|
! Main loop
|
|
!------------------------------------------------------------------------
|
|
|
|
do while(Conv > thresh .and. nSCF <= maxSCF)
|
|
|
|
! Compute screening
|
|
|
|
if(.not. GW0 .or. nSCF == 0) then
|
|
|
|
call linear_response(ispin,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI_MO,OmRPA, &
|
|
rho_RPA,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
|
|
|
|
endif
|
|
|
|
! Compute spectral weights
|
|
|
|
call excitation_density(nBas,nC,nO,nR,nS,ERI_MO,XpY_RPA,rho_RPA)
|
|
|
|
! Compute correlation part of the self-energy
|
|
|
|
if(G0W) then
|
|
|
|
call self_energy_correlation_diag(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eHF,OmRPA,rho_RPA,EcGM,SigC)
|
|
call renormalization_factor(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eHF,OmRPA,rho_RPA,Z)
|
|
|
|
else
|
|
|
|
call self_energy_correlation_diag(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eGW,OmRPA,rho_RPA,EcGM,SigC)
|
|
call renormalization_factor(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eGW,OmRPA,rho_RPA,Z)
|
|
|
|
endif
|
|
|
|
! Solve the quasi-particle equation
|
|
|
|
eGW(:) = eHF(:) + SigX(:) + SigC(:) - Vxc(:)
|
|
|
|
! Convergence criteria
|
|
|
|
Conv = maxval(abs(eGW - eOld))
|
|
|
|
! Print results
|
|
|
|
call print_evGW(nBas,nO,nSCF,Conv,eHF,ENuc,ERHF,SigC,Z,eGW,EcRPA,EcGM)
|
|
|
|
! Linear mixing or DIIS extrapolation
|
|
|
|
if(linear_mixing) then
|
|
|
|
eGW(:) = alpha*eGW(:) + (1d0 - alpha)*eOld(:)
|
|
|
|
else
|
|
|
|
n_diis = min(n_diis+1,max_diis)
|
|
call DIIS_extrapolation(rcond,nBas,nBas,n_diis,error_diis,e_diis,eGW-eOld,eGW)
|
|
|
|
! Reset DIIS if required
|
|
|
|
if(abs(rcond) < 1d-15) n_diis = 0
|
|
|
|
endif
|
|
|
|
! Save quasiparticles energy for next cycle
|
|
|
|
eOld(:) = eGW(:)
|
|
|
|
! Increment
|
|
|
|
nSCF = nSCF + 1
|
|
|
|
enddo
|
|
!------------------------------------------------------------------------
|
|
! End main loop
|
|
!------------------------------------------------------------------------
|
|
|
|
! Plot stuff
|
|
|
|
! call plot_GW(nBas,nC,nO,nV,nR,nS,eHF,eGW,Omega(:,ispin),rho(:,:,:,ispin),rhox(:,:,:,ispin))
|
|
|
|
! Did it actually converge?
|
|
|
|
if(nSCF == maxSCF+1) then
|
|
|
|
write(*,*)
|
|
write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!'
|
|
write(*,*)' Convergence failed '
|
|
write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!'
|
|
write(*,*)
|
|
|
|
stop
|
|
|
|
endif
|
|
|
|
! Deallocate memory
|
|
|
|
deallocate(eOld,Z,SigC,OmRPA,XpY_RPA,XmY_RPA,rho_RPA,error_diis,e_diis)
|
|
|
|
! 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,eGW,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)') 'Tr@BSE@evGW correlation energy (singlet) =',EcBSE(1)
|
|
write(*,'(2X,A50,F20.10)') 'Tr@BSE@evGW correlation energy (triplet) =',EcBSE(2)
|
|
write(*,'(2X,A50,F20.10)') 'Tr@BSE@evGW correlation energy =',EcBSE(1) + EcBSE(2)
|
|
write(*,'(2X,A50,F20.10)') 'Tr@BSE@evGW 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 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,eGW,eGW,EcAC)
|
|
|
|
write(*,*)
|
|
write(*,*)'-------------------------------------------------------------------------------'
|
|
write(*,'(2X,A50,F20.10)') 'AC@BSE@evGW correlation energy (singlet) =',EcAC(1)
|
|
write(*,'(2X,A50,F20.10)') 'AC@BSE@evGW correlation energy (triplet) =',EcAC(2)
|
|
write(*,'(2X,A50,F20.10)') 'AC@BSE@evGW correlation energy =',EcAC(1) + EcAC(2)
|
|
write(*,'(2X,A50,F20.10)') 'AC@BSE@evGW total energy =',ENuc + ERHF + EcAC(1) + EcAC(2)
|
|
write(*,*)'-------------------------------------------------------------------------------'
|
|
write(*,*)
|
|
|
|
end if
|
|
|
|
endif
|
|
|
|
end subroutine evGW
|