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clean up in ccG0W0

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Pierre-Francois Loos 2024-09-17 20:15:06 +02:00
parent 0e43294211
commit 8f94e0abdd
2 changed files with 2 additions and 1 deletions
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2
src/GW/RGW.f90
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@ -190,7 +190,7 @@ subroutine RGW(dotest,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,maxSCF,thresh,max_dii
call wall_time(end_GW) call wall_time(end_GW)
t_GW = end_GW - start_GW t_GW = end_GW - start_GW
write(*,'(A65,1X,F9.3,A8)') 'Total wall time for ufGW = ',t_GW,' seconds' write(*,'(A65,1X,F9.3,A8)') 'Total wall time for ccGW = ',t_GW,' seconds'
write(*,*) write(*,*)
end if end if

1
src/GW/ccRG0W0.f90
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@ -254,6 +254,7 @@ subroutine ccRG0W0(maxSCF,thresh,max_diis,nBas,nOrb,nC,nO,nV,nR,ERI,ENuc,ERHF,eH
write(*,'(1X,A1,1X,I3,1X,A1,1X,F15.10,1X,A1,1X,F15.10,1X,A1,1X,F15.10,1X,A1,1X,F15.10,1X,A1,1X)') & write(*,'(1X,A1,1X,I3,1X,A1,1X,F15.10,1X,A1,1X,F15.10,1X,A1,1X,F15.10,1X,A1,1X,F15.10,1X,A1,1X)') &
'|',p,'|',eHF(p)*HaToeV,'|',Sig(p)*HaToeV,'|',Z(p),'|',(eHF(p)+Sig(p))*HaToeV,'|' '|',p,'|',eHF(p)*HaToeV,'|',Sig(p)*HaToeV,'|',Z(p),'|',(eHF(p)+Sig(p))*HaToeV,'|'
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------'
write(*,*)
end do end do