From 0e32c9c65cda8bd1fa32f014489b674e63f245e5 Mon Sep 17 00:00:00 2001 From: Antoine MARIE Date: Mon, 23 Jan 2023 10:12:44 +0100 Subject: [PATCH] missing parameter in MP2 call was preventing qsGF2 from running --- src/GF/qsGF2.f90 | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) 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