From 64f02d427ac6a2b3752e91f9ffe3e2afa6a6108c Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Wed, 4 Nov 2020 14:49:45 +0100 Subject: [PATCH] debug GM correlation energy --- input/methods | 2 +- src/MBPT/print_qsGW.f90 | 6 +++--- 2 files changed, 4 insertions(+), 4 deletions(-) diff --git a/input/methods b/input/methods index af2bd81..2121d59 100644 --- a/input/methods +++ b/input/methods @@ -1,5 +1,5 @@ # RHF UHF KS MOM - F T F F + T F F F # MP2* MP3 MP2-F12 F F F # CCD CCSD CCSD(T) diff --git a/src/MBPT/print_qsGW.f90 b/src/MBPT/print_qsGW.f90 index d8c6a3e..8eeb7da 100644 --- a/src/MBPT/print_qsGW.f90 +++ b/src/MBPT/print_qsGW.f90 @@ -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 HOMO-LUMO gap :',Gap*HaToeV,' eV' write(*,*)'-------------------------------------------' - 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 correlation energy :',Ec,' 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 correlation energy:',Ec,' au' write(*,'(2X,A30,F15.6,A3)') 'RPA@qsGW correlation energy:',EcRPA,' au' write(*,*)'-------------------------------------------' write(*,*)