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debug GM correlation energy

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This commit is contained in:
Pierre-Francois Loos 2020-11-04 14:49:45 +01:00
parent f44ab1eadb
commit 64f02d427a
2 changed files with 4 additions and 4 deletions
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2
input/methods
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@ -1,5 +1,5 @@
# RHF UHF KS MOM # RHF UHF KS MOM
F T F F T F F F
# MP2* MP3 MP2-F12 # MP2* MP3 MP2-F12
F F F F F F
# CCD CCSD CCSD(T) # CCD CCSD CCSD(T)

6
src/MBPT/print_qsGW.f90
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@ -66,9 +66,9 @@ subroutine print_qsGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,c,ENuc,P,T,V,J,K,F,SigC,Z
write(*,'(2X,A30,F15.6,A3)') 'qsGW LUMO energy:',eGW(LUMO)*HaToeV,' eV' write(*,'(2X,A30,F15.6,A3)') 'qsGW LUMO energy:',eGW(LUMO)*HaToeV,' eV'
write(*,'(2X,A30,F15.6,A3)') 'qsGW HOMO-LUMO gap :',Gap*HaToeV,' eV' write(*,'(2X,A30,F15.6,A3)') 'qsGW HOMO-LUMO gap :',Gap*HaToeV,' eV'
write(*,*)'-------------------------------------------' write(*,*)'-------------------------------------------'
write(*,'(2X,A30,F15.6,A3)') 'qsGW total energy :',EqsGW + ENuc,' au' write(*,'(2X,A30,F15.6,A3)') ' qsGW total energy:',EqsGW + ENuc,' au'
write(*,'(2X,A30,F15.6,A3)') 'qsGW exchange energy :',Ex,' au' write(*,'(2X,A30,F15.6,A3)') ' qsGW exchange energy:',Ex,' au'
write(*,'(2X,A30,F15.6,A3)') 'qsGW correlation energy :',Ec,' au' write(*,'(2X,A30,F15.6,A3)') ' qsGW correlation energy:',Ec,' au'
write(*,'(2X,A30,F15.6,A3)') 'RPA@qsGW correlation energy:',EcRPA,' au' write(*,'(2X,A30,F15.6,A3)') 'RPA@qsGW correlation energy:',EcRPA,' au'
write(*,*)'-------------------------------------------' write(*,*)'-------------------------------------------'
write(*,*) write(*,*)