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qsGF print

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This commit is contained in:
Pierre-Francois Loos 2021-03-27 15:06:51 +01:00
parent 246f4dea48
commit 80c77efe47
2 changed files with 2 additions and 2 deletions
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2
src/GF/print_qsGF2.f90
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@ -63,7 +63,7 @@ subroutine print_qsGF2(nBas,nO,nSCF,Conv,thresh,eHF,eGF2,c,P,T,V,J,K,F,SigC,Z, &
write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A10,I3)') 'Iteration ',nSCF
write(*,'(2X,A19,F15.5)')'max(|FPS - SPF|) = ',Conv
write(*,'(2X,A14,F15.5)')'Convergence = ',Conv
write(*,*)'-------------------------------------------'
write(*,'(2X,A30,F15.6,A3)') 'qsGF2 HOMO energy:',eGF2(HOMO)*HaToeV,' eV'
write(*,'(2X,A30,F15.6,A3)') 'qsGF2 LUMO energy:',eGF2(LUMO)*HaToeV,' eV'

2
src/GF/print_qsUGF2.f90
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@ -91,7 +91,7 @@ subroutine print_qsUGF2(nBas,nO,nSCF,Conv,thresh,eHF,eGF2,cGF2,PGF2,Ov,T,V,J,K,
write(*,*)'-------------------------------------------------------------------------------&
-------------------------------------------------'
write(*,'(2X,A10,I3)') 'Iteration ',nSCF
write(*,'(2X,A19,F15.5)')'max(|FPS - SPF|) = ',Conv
write(*,'(2X,A14,F15.5)')'Convergence = ',Conv
write(*,*)'-------------------------------------------------------------------------------&
-------------------------------------------------'
write(*,'(2X,A30,F15.6,A3)') 'qsUGF2 HOMO energy:',maxval(HOMO(:))*HaToeV,' eV'