From 6653cea635fb2b4dbe31715261c2dffa4d85c836 Mon Sep 17 00:00:00 2001 From: pfloos Date: Mon, 16 Dec 2024 15:32:28 +0100 Subject: [PATCH] fix RPAx --- src/CC/rCCD.f90 | 2 +- src/RPA/phRRPAx.f90 | 8 ++------ 2 files changed, 3 insertions(+), 7 deletions(-) diff --git a/src/CC/rCCD.f90 b/src/CC/rCCD.f90 index 59d3bc1..aa4c80b 100644 --- a/src/CC/rCCD.f90 +++ b/src/CC/rCCD.f90 @@ -220,7 +220,7 @@ subroutine rCCD(dotest,maxSCF,thresh,max_diis,nBasin,nCin,nOin,nVin,nRin,ERI,ENu ! EE-EOM-CCD (1h1p) - if(do_EE_EOM_CC_1h1p) call EE_EOM_CCD_1h1p(nC,nO,nV,nR,eO,eV,OOVV,OVVO,t) +! if(do_EE_EOM_CC_1h1p) call EE_EOM_CCD_1h1p(nC,nO,nV,nR,eO,eV,OOVV,OVVO,t) if(dotest) then diff --git a/src/RPA/phRRPAx.f90 b/src/RPA/phRRPAx.f90 index 491ea12..40c2349 100644 --- a/src/RPA/phRRPAx.f90 +++ b/src/RPA/phRRPAx.f90 @@ -94,12 +94,8 @@ subroutine phRRPAx(dotest,TDA,doACFDT,exchange_kernel,singlet,triplet,nBas,nC,nO end if - if(exchange_kernel) then - - EcRPA(1) = 0.5d0*EcRPA(1) - EcRPA(2) = 1.5d0*EcRPA(2) - - end if + EcRPA(1) = 0.5d0*EcRPA(1) + EcRPA(2) = 1.5d0*EcRPA(2) write(*,*) write(*,*)'-------------------------------------------------------------------------------'