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mirror of https://github.com/pfloos/quack synced 2024-12-24 21:33:45 +01:00
QuAcK/src/MBPT/print_evUGW.f90

85 lines
3.9 KiB
Fortran

subroutine print_evUGW(nBas,nO,nSCF,Conv,eHF,ENuc,EUHF,SigC,Z,eGW,EcRPA,EcGM)
! Print one-electron energies and other stuff for evGW
implicit none
include 'parameters.h'
integer,intent(in) :: nBas
integer,intent(in) :: nO(nspin)
integer,intent(in) :: nSCF
double precision,intent(in) :: ENuc
double precision,intent(in) :: EUHF
double precision,intent(in) :: EcRPA
double precision,intent(in) :: EcGM(nspin)
double precision,intent(in) :: Conv
double precision,intent(in) :: eHF(nBas,nspin)
double precision,intent(in) :: SigC(nBas,nspin)
double precision,intent(in) :: Z(nBas,nspin)
double precision,intent(in) :: eGW(nBas,nspin)
integer :: p
integer :: ispin
double precision :: HOMO(nspin)
double precision :: LUMO(nspin)
double precision :: Gap(nspin)
! HOMO and LUMO
do ispin=1,nspin
if(nO(ispin) > 0) then
HOMO(ispin) = eGW(nO(ispin),ispin)
LUMO(ispin) = eGW(nO(ispin)+1,ispin)
Gap(ispin) = LUMO(ispin) - HOMO(ispin)
else
HOMO(ispin) = 0d0
LUMO(ispin) = eGW(1,ispin)
Gap(ispin) = 0d0
end if
end do
! Dump results
write(*,*)'-------------------------------------------------------------------------------&
-------------------------------------------------'
if(nSCF < 10) then
write(*,'(1X,A21,I1,A1,I1,A12)')' Self-consistent evG',nSCF,'W',nSCF,' calculation'
else
write(*,'(1X,A21,I2,A1,I2,A12)')' Self-consistent evG',nSCF,'W',nSCF,' calculation'
endif
write(*,*)'-------------------------------------------------------------------------------&
-------------------------------------------------'
write(*,'(A1,A3,A1,A30,A1,A30,A1,A30,A1,A30,A1)') &
'|',' ','|','e_HF ','|','Sig_c ','|','Z ','|','e_QP ','|'
write(*,'(A1,A3,A1,2A15,A1,2A15,A1,2A15,A1,2A15,A1)') &
'|','#','|','up ','dw ','|','up ','dw ','|','up ','dw ','|','up ','dw ','|'
write(*,*)'-------------------------------------------------------------------------------&
-------------------------------------------------'
do p=1,nBas
write(*,'(A1,I3,A1,2F15.6,A1,2F15.6,A1,2F15.6,A1,2F15.6,A1)') &
'|',p,'|',eHF(p,1)*HaToeV,eHF(p,2)*HaToeV,'|',SigC(p,1)*HaToeV,SigC(p,2)*HaToeV,'|', &
Z(p,1),Z(p,2),'|',eGW(p,1)*HaToeV,eGW(p,2)*HaToeV,'|'
enddo
write(*,*)'-------------------------------------------------------------------------------&
-------------------------------------------------'
write(*,'(2X,A10,I3)') 'Iteration ',nSCF
write(*,'(2X,A14,F15.5)')'Convergence = ',Conv
write(*,*)'-------------------------------------------------------------------------------&
-------------------------------------------------'
write(*,'(2X,A30,F15.6,A3)') 'evGW HOMO energy:',maxval(HOMO(:))*HaToeV,' eV'
write(*,'(2X,A30,F15.6,A3)') 'evGW LUMO energy:',minval(LUMO(:))*HaToeV,' eV'
write(*,'(2X,A30,F15.6,A3)') 'evGW HOMO-LUMO gap :',(minval(LUMO(:))-maxval(HOMO(:)))*HaToeV,' eV'
write(*,*)'-------------------------------------------------------------------------------&
-------------------------------------------------'
write(*,'(2X,A30,F15.6,A3)') 'RPA@evGW total energy :',ENuc + EUHF + EcRPA,' au'
write(*,'(2X,A30,F15.6,A3)') 'RPA@evGW correlation energy:',EcRPA,' au'
write(*,'(2X,A30,F15.6,A3)') ' GM@evGW total energy :',ENuc + EUHF + sum(EcGM(:)),' au'
write(*,'(2X,A30,F15.6,A3)') ' GM@evGW correlation energy:',sum(EcGM(:)),' au'
write(*,*)'-------------------------------------------------------------------------------&
-------------------------------------------------'
write(*,*)
end subroutine print_evUGW