mirror of
https://github.com/pfloos/quack
synced 2024-12-22 20:35:36 +01:00
EcGM
This commit is contained in:
parent
dd568d8806
commit
b5a28cca0d
@ -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 HOMO-LUMO gap :',Gap*HaToeV,' eV'
|
||||
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)') ' GM@qsGW correlation energy:',EcGM,' 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(*,'(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)') ' qsGW energy: ',ENuc + EqsGW + EcGM,' au'
|
||||
write(*,'(A32,1X,F16.10,A3)') ' qsGW energy: ',ENuc + EqsGW,' au'
|
||||
write(*,'(A50)') '---------------------------------------'
|
||||
write(*,'(A35)') ' Dipole moment (Debye) '
|
||||
write(*,'(10X,4A10)') 'X','Y','Z','Tot.'
|
||||
|
@ -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(*,*)'-------------------------------------------------------------------------------&
|
||||
-------------------------------------------------'
|
||||
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)') ' GM@qsUGW correlation energy:',sum(EcGM(:)),' 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 bb energy: ',EcGM(2),' au'
|
||||
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)') ' qsUGW energy: ',ENuc + EqsGW + sum(EcGM(:)),' au'
|
||||
write(*,'(A40,1X,F16.10,A3)') ' qsUGW energy: ',ENuc + EqsGW,' au'
|
||||
write(*,'(A60)') '-------------------------------------------------'
|
||||
write(*,'(A40,F13.6)') ' S (exact) :',2d0*S_exact + 1d0
|
||||
write(*,'(A40,F13.6)') ' S :',2d0*S + 1d0
|
||||
|
Loading…
Reference in New Issue
Block a user