From 27a1aaa5e907f14b8b4bad72b4f91cbdf4614ca9 Mon Sep 17 00:00:00 2001 From: pfloos Date: Thu, 19 Sep 2024 20:38:18 +0200 Subject: [PATCH] cleanup --- src/AOtoMO/AOtoMO_ERI_RHF.f90 | 9 +++------ src/GW/RGW.f90 | 4 ++-- 2 files changed, 5 insertions(+), 8 deletions(-) diff --git a/src/AOtoMO/AOtoMO_ERI_RHF.f90 b/src/AOtoMO/AOtoMO_ERI_RHF.f90 index 888c92f..a248ce1 100644 --- a/src/AOtoMO/AOtoMO_ERI_RHF.f90 +++ b/src/AOtoMO/AOtoMO_ERI_RHF.f90 @@ -1,4 +1,4 @@ -subroutine AOtoMO_ERI_RHF(nBas, nOrb, c, ERI_AO, ERI_MO) +subroutine AOtoMO_ERI_RHF(nBas,nOrb,c,ERI_AO,ERI_MO) ! AO to MO transformation of two-electron integrals via the semi-direct O(N^5) algorithm @@ -7,7 +7,8 @@ subroutine AOtoMO_ERI_RHF(nBas, nOrb, c, ERI_AO, ERI_MO) ! Input variables - integer,intent(in) :: nBas, nOrb + integer,intent(in) :: nBas + integer,intent(in) :: nOrb double precision,intent(in) :: ERI_AO(nBas,nBas,nBas,nBas) double precision,intent(in) :: c(nBas,nOrb) @@ -51,7 +52,3 @@ subroutine AOtoMO_ERI_RHF(nBas, nOrb, c, ERI_AO, ERI_MO) deallocate(a2) end subroutine - - - - diff --git a/src/GW/RGW.f90 b/src/GW/RGW.f90 index 768dca8..0e2a63a 100644 --- a/src/GW/RGW.f90 +++ b/src/GW/RGW.f90 @@ -132,7 +132,7 @@ subroutine RGW(dotest,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,maxSCF,thresh,max_dii call wall_time(start_GW) ! TODO call ufRG0W0(dotest,TDA_W,nBas,nOrb,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF) - call eomRG0W0(dotest,nBas,nOrb,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF) +! call eomRG0W0(dotest,nBas,nOrb,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF) call wall_time(end_GW) t_GW = end_GW - start_GW @@ -187,7 +187,7 @@ subroutine RGW(dotest,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,maxSCF,thresh,max_dii call wall_time(start_GW) ! call ccRGW(maxSCF,thresh,nBas,nOrb,nC,nO,nV,nR,ERI_MO,ENuc,ERHF,eHF) - call ccRGW_mat(maxSCF,thresh,nBas,nOrb,nC,nO,nV,nR,ERI_MO,ENuc,ERHF,eHF) +! call ccRGW_mat(maxSCF,thresh,nBas,nOrb,nC,nO,nV,nR,ERI_MO,ENuc,ERHF,eHF) call wall_time(end_GW) t_GW = end_GW - start_GW