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quack
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This commit is contained in:
Pierre-Francois Loos 2023-11-28 14:44:26 +01:00
parent f89d54c59b
commit 370ddf6c16
7 changed files with 18 additions and 17 deletions
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1
GoHu
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@ -2,6 +2,7 @@
cp input/molecule.Hu input/molecule
cp input/basis.Hu input/basis
cp int/nBas.Hu.dat int/nBas.dat
cp int/ERI.Hu.dat int/ERI.dat
cp int/Kin.Hu.dat int/Kin.dat
cp int/Nuc.Hu.dat int/Nuc.dat

14
src/GW/print_GG0W0.f90
View File

@ -39,14 +39,14 @@ subroutine print_GG0W0(nBas,nO,eHF,ENuc,ERHF,SigC,Z,eGW,EcRPA,EcGM)
enddo
write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A60,F15.6,A3)') 'G0W0@GHF HOMO energy =',eGW(HOMO)*HaToeV,' eV'
write(*,'(2X,A60,F15.6,A3)') 'G0W0@GHF LUMO energy =',eGW(LUMO)*HaToeV,' eV'
write(*,'(2X,A60,F15.6,A3)') 'G0W0@GHF HOMO-LUMO gap =',Gap*HaToeV,' eV'
write(*,'(2X,A60,F15.6,A3)') 'G0W0@GHF HOMO energy = ',eGW(HOMO)*HaToeV,' eV'
write(*,'(2X,A60,F15.6,A3)') 'G0W0@GHF LUMO energy = ',eGW(LUMO)*HaToeV,' eV'
write(*,'(2X,A60,F15.6,A3)') 'G0W0@GHF HOMO-LUMO gap = ',Gap*HaToeV,' eV'
write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A60,F15.6,A3)') 'phRPA@G0W0@GHF total energy =',ENuc + ERHF + EcRPA,' au'
write(*,'(2X,A60,F15.6,A3)') 'phRPA@G0W0@GHF correlation energy =',EcRPA,' au'
write(*,'(2X,A60,F15.6,A3)') ' GM@G0W0@GHF total energy =',ENuc + ERHF + EcGM,' au'
write(*,'(2X,A60,F15.6,A3)') ' GM@G0W0@GHF correlation energy =',EcGM,' au'
write(*,'(2X,A60,F15.6,A3)') 'phRPA@G0W0@GHF total energy = ',ENuc + ERHF + EcRPA,' au'
write(*,'(2X,A60,F15.6,A3)') 'phRPA@G0W0@GHF correlation energy = ',EcRPA,' au'
write(*,'(2X,A60,F15.6,A3)') ' GM@G0W0@GHF total energy = ',ENuc + ERHF + EcGM,' au'
write(*,'(2X,A60,F15.6,A3)') ' GM@G0W0@GHF correlation energy = ',EcGM,' au'
write(*,*)'-------------------------------------------------------------------------------'
write(*,*)