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QuAcK/src/MBPT/evGW.f90
Pierre-Francois Loos 3433e3f99e sf-BSE
2020-10-06 14:24:54 +02:00

286 lines
8.1 KiB
Fortran
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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, &
dipole_int,eHF,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) :: eHF(nBas)
double precision,intent(in) :: eG0W0(nBas)
double precision,intent(in) :: ERI(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 :: 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),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))
! 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,OmRPA, &
rho_RPA,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
endif
! Compute spectral weights
call excitation_density(nBas,nC,nO,nR,nS,ERI,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(:) + SigC(:)
! 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,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,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
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