From 83c1e8de4987fbe871d585688167e28c6e9ee9d7 Mon Sep 17 00:00:00 2001 From: pfloos Date: Wed, 29 Nov 2023 16:23:49 +0100 Subject: [PATCH] fix bug in sort_ppRPA --- src/GT/RG0T0pp.f90 | 28 ++++++++++++++-------------- 1 file changed, 14 insertions(+), 14 deletions(-) diff --git a/src/GT/RG0T0pp.f90 b/src/GT/RG0T0pp.f90 index 43d35d2..e624bca 100644 --- a/src/GT/RG0T0pp.f90 +++ b/src/GT/RG0T0pp.f90 @@ -216,32 +216,32 @@ subroutine RG0T0pp(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,d ! iblock = 1 iblock = 3 -! allocate(Bpp(nVVs,nOOs),Cpp(nVVs,nVVs),Dpp(nOOs,nOOs)) + allocate(Bpp(nVVs,nOOs),Cpp(nVVs,nVVs),Dpp(nOOs,nOOs)) -! if(.not.TDA_T) call ppLR_B(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,1d0,ERI,Bpp) -! call ppLR_C(iblock,nBas,nC,nO,nV,nR,nVVs,1d0,eGT,ERI,Cpp) -! call ppLR_D(iblock,nBas,nC,nO,nV,nR,nOOs,1d0,eGT,ERI,Dpp) + if(.not.TDA_T) call ppLR_B(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,1d0,ERI,Bpp) + call ppLR_C(iblock,nBas,nC,nO,nV,nR,nVVs,1d0,eGT,ERI,Cpp) + call ppLR_D(iblock,nBas,nC,nO,nV,nR,nOOs,1d0,eGT,ERI,Dpp) -! call ppLR(TDA_T,nOOs,nVVs,Bpp,Cpp,Dpp,Om1s,X1s,Y1s,Om2s,X2s,Y2s,EcRPA(ispin)) + call ppLR(TDA_T,nOOs,nVVs,Bpp,Cpp,Dpp,Om1s,X1s,Y1s,Om2s,X2s,Y2s,EcRPA(ispin)) -! deallocate(Bpp,Cpp,Dpp) + deallocate(Bpp,Cpp,Dpp) ispin = 2 ! iblock = 2 iblock = 4 -! allocate(Bpp(nVVt,nOOt),Cpp(nVVt,nVVt),Dpp(nOOt,nOOt)) + allocate(Bpp(nVVt,nOOt),Cpp(nVVt,nVVt),Dpp(nOOt,nOOt)) -! if(.not.TDA_T) call ppLR_B(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,1d0,ERI,Bpp) -! call ppLR_C(iblock,nBas,nC,nO,nV,nR,nVVt,1d0,eGT,ERI,Cpp) -! call ppLR_D(iblock,nBas,nC,nO,nV,nR,nOOt,1d0,eGT,ERI,Dpp) + if(.not.TDA_T) call ppLR_B(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,1d0,ERI,Bpp) + call ppLR_C(iblock,nBas,nC,nO,nV,nR,nVVt,1d0,eGT,ERI,Cpp) + call ppLR_D(iblock,nBas,nC,nO,nV,nR,nOOt,1d0,eGT,ERI,Dpp) -! call ppLR(TDA_T,nOOt,nVVt,Bpp,Cpp,Dpp,Om1t,X1t,Y1t,Om2t,X2t,Y2t,EcRPA(ispin)) + call ppLR(TDA_T,nOOt,nVVt,Bpp,Cpp,Dpp,Om1t,X1t,Y1t,Om2t,X2t,Y2t,EcRPA(ispin)) -! deallocate(Bpp,Cpp,Dpp) + deallocate(Bpp,Cpp,Dpp) -! EcRPA(1) = EcRPA(1) - EcRPA(2) -! EcRPA(2) = 3d0*EcRPA(2) + EcRPA(1) = EcRPA(1) - EcRPA(2) + EcRPA(2) = 3d0*EcRPA(2) call print_RG0T0pp(nBas,nO,eHF,ENuc,ERHF,Sig,Z,eGT,EcGM,EcRPA)