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EcGM

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This commit is contained in:
Pierre-Francois Loos 2021-03-15 15:43:51 +01:00
parent dd568d8806
commit b5a28cca0d
2 changed files with 5 additions and 5 deletions
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4
src/MBPT/print_qsGW.f90
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@ -74,7 +74,7 @@ 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:',ENuc + EqsGW + EcGM,' au' write(*,'(2X,A30,F15.6,A3)') ' qsGW total energy:',ENuc + EqsGW,' 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)') ' GM@qsGW correlation energy:',EcGM,' au' write(*,'(2X,A30,F15.6,A3)') ' GM@qsGW correlation energy:',EcGM,' 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'
@ -100,7 +100,7 @@ subroutine print_qsGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,c,ENuc,P,T,V,J,K,F,SigC,Z
write(*,'(A50)') '---------------------------------------' write(*,'(A50)') '---------------------------------------'
write(*,'(A32,1X,F16.10,A3)') ' Electronic energy: ',EqsGW,' au' write(*,'(A32,1X,F16.10,A3)') ' Electronic energy: ',EqsGW,' au'
write(*,'(A32,1X,F16.10,A3)') ' Nuclear repulsion: ',ENuc,' au' write(*,'(A32,1X,F16.10,A3)') ' Nuclear repulsion: ',ENuc,' au'
write(*,'(A32,1X,F16.10,A3)') ' qsGW energy: ',ENuc + EqsGW + EcGM,' au' write(*,'(A32,1X,F16.10,A3)') ' qsGW energy: ',ENuc + EqsGW,' au'
write(*,'(A50)') '---------------------------------------' write(*,'(A50)') '---------------------------------------'
write(*,'(A35)') ' Dipole moment (Debye) ' write(*,'(A35)') ' Dipole moment (Debye) '
write(*,'(10X,4A10)') 'X','Y','Z','Tot.' write(*,'(10X,4A10)') 'X','Y','Z','Tot.'

6
src/MBPT/print_qsUGW.f90
View File

@ -100,7 +100,7 @@ subroutine print_qsUGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,cGW,PGW,Ov,T,V,J,K, &
write(*,'(2X,A30,F15.6,A3)') 'qsUGW HOMO-LUMO gap :',(minval(LUMO(:))-maxval(HOMO(:)))*HaToeV,' eV' write(*,'(2X,A30,F15.6,A3)') 'qsUGW HOMO-LUMO gap :',(minval(LUMO(:))-maxval(HOMO(:)))*HaToeV,' eV'
write(*,*)'-------------------------------------------------------------------------------& write(*,*)'-------------------------------------------------------------------------------&
-------------------------------------------------' -------------------------------------------------'
write(*,'(2X,A30,F15.6,A3)') ' qsUGW total energy:',ENuc + EqsGW + sum(EcGM(:)),' au' write(*,'(2X,A30,F15.6,A3)') ' qsUGW total energy:',ENuc + EqsGW,' au'
write(*,'(2X,A30,F15.6,A3)') ' qsUGW exchange energy:',sum(Ex(:)),' au' write(*,'(2X,A30,F15.6,A3)') ' qsUGW exchange energy:',sum(Ex(:)),' au'
write(*,'(2X,A30,F15.6,A3)') ' GM@qsUGW correlation energy:',sum(EcGM(:)),' au' write(*,'(2X,A30,F15.6,A3)') ' GM@qsUGW correlation energy:',sum(EcGM(:)),' au'
write(*,'(2X,A30,F15.6,A3)') 'RPA@qsUGW correlation energy:',EcRPA,' au' write(*,'(2X,A30,F15.6,A3)') 'RPA@qsUGW correlation energy:',EcRPA,' au'
@ -146,9 +146,9 @@ subroutine print_qsUGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,cGW,PGW,Ov,T,V,J,K, &
write(*,'(A40,1X,F16.10,A3)') ' Correlation aa energy: ',EcGM(1),' au' write(*,'(A40,1X,F16.10,A3)') ' Correlation aa energy: ',EcGM(1),' au'
write(*,'(A40,1X,F16.10,A3)') ' Correlation bb energy: ',EcGM(2),' au' write(*,'(A40,1X,F16.10,A3)') ' Correlation bb energy: ',EcGM(2),' au'
write(*,'(A60)') '-------------------------------------------------' write(*,'(A60)') '-------------------------------------------------'
write(*,'(A40,1X,F16.10,A3)') ' Electronic energy: ',EqsGW + sum(EcGM(:)),' au' write(*,'(A40,1X,F16.10,A3)') ' Electronic energy: ',EqsGW,' au'
write(*,'(A40,1X,F16.10,A3)') ' Nuclear repulsion: ',ENuc,' au' write(*,'(A40,1X,F16.10,A3)') ' Nuclear repulsion: ',ENuc,' au'
write(*,'(A40,1X,F16.10,A3)') ' qsUGW energy: ',ENuc + EqsGW + sum(EcGM(:)),' au' write(*,'(A40,1X,F16.10,A3)') ' qsUGW energy: ',ENuc + EqsGW,' au'
write(*,'(A60)') '-------------------------------------------------' write(*,'(A60)') '-------------------------------------------------'
write(*,'(A40,F13.6)') ' S (exact) :',2d0*S_exact + 1d0 write(*,'(A40,F13.6)') ' S (exact) :',2d0*S_exact + 1d0
write(*,'(A40,F13.6)') ' S :',2d0*S + 1d0 write(*,'(A40,F13.6)') ' S :',2d0*S + 1d0