From ab6a8c7357ee70f9d95844a86c6eb44e811bdb3b Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Thu, 12 Jan 2023 10:20:12 +0100 Subject: [PATCH] fix reg in MP2 --- src/GF/G0F2.f90 | 2 +- src/GF/evGF2.f90 | 2 +- src/GF/qsGF2.f90 | 2 +- 3 files changed, 3 insertions(+), 3 deletions(-) diff --git a/src/GF/G0F2.f90 b/src/GF/G0F2.f90 index 391ed99..0744763 100644 --- a/src/GF/G0F2.f90 +++ b/src/GF/G0F2.f90 @@ -81,7 +81,7 @@ subroutine G0F2(BSE,TDA,dBSE,dTDA,evDyn,singlet,triplet,linearize,eta,regularize ! Print results - call MP2(nBas,nC,nO,nV,nR,ERI,ENuc,EHF,eGF2,Ec) + call MP2(regularize,nBas,nC,nO,nV,nR,ERI,ENuc,EHF,eGF2,Ec) call print_G0F2(nBas,nO,eHF,SigC,eGF2,Z,ENuc,ERHF,Ec) ! Perform BSE2 calculation diff --git a/src/GF/evGF2.f90 b/src/GF/evGF2.f90 index e0fbeef..ef81d4a 100644 --- a/src/GF/evGF2.f90 +++ b/src/GF/evGF2.f90 @@ -104,7 +104,7 @@ subroutine evGF2(BSE,TDA,dBSE,dTDA,evDyn,maxSCF,thresh,max_diis,singlet,triplet, ! Print results - call MP2(nBas,nC,nO,nV,nR,ERI,ENuc,EHF,eGF2,Ec) + call MP2(regularize,nBas,nC,nO,nV,nR,ERI,ENuc,EHF,eGF2,Ec) call print_evGF2(nBas,nO,nSCF,Conv,eHF,SigC,Z,eGF2,ENuc,ERHF,Ec) ! DIIS extrapolation diff --git a/src/GF/qsGF2.f90 b/src/GF/qsGF2.f90 index 350a81c..bf187b0 100644 --- a/src/GF/qsGF2.f90 +++ b/src/GF/qsGF2.f90 @@ -220,7 +220,7 @@ subroutine qsGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,evDyn,singlet,triplet, ! Correlation energy - call MP2(nBas,nC,nO,nV,nR,ERI_MO,ENuc,EqsGF2,eGF2,Ec) + call MP2(regularize,nBas,nC,nO,nV,nR,ERI_MO,ENuc,EqsGF2,eGF2,Ec) ! Total energy