From 5d0441e85047ecd0811db95b257553f108cf94b7 Mon Sep 17 00:00:00 2001 From: pfloos Date: Wed, 25 Oct 2023 00:05:17 +0200 Subject: [PATCH] fix bug in qsUGW and evUGW --- input/methods | 2 +- input/options | 2 +- src/GW/evUGW.f90 | 2 +- src/GW/qsUGW.f90 | 2 +- 4 files changed, 4 insertions(+), 4 deletions(-) diff --git a/input/methods b/input/methods index 4d84f78..5f36a66 100644 --- a/input/methods +++ b/input/methods @@ -13,7 +13,7 @@ # G0F2* evGF2* qsGF2* G0F3 evGF3 F F F F F # G0W0* evGW* qsGW* SRG-qsGW ufG0W0 ufGW - T F F F F F + F T F F F F # G0T0pp* evGTpp* qsGTpp* G0T0eh evGTeh qsGTeh F F F F F F # * unrestricted version available diff --git a/input/options b/input/options index b1975ec..4423bd6 100644 --- a/input/options +++ b/input/options @@ -1,5 +1,5 @@ # HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess level_shift stability - 64 0.0000001 T 5 1 1 T 0.0 F + 999 0.0000001 T 5 1 1 T 0.0 T # MP: reg F # CC: maxSCF thresh DIIS n_diis diff --git a/src/GW/evUGW.f90 b/src/GW/evUGW.f90 index 9ed7fbe..bcd8c07 100644 --- a/src/GW/evUGW.f90 +++ b/src/GW/evUGW.f90 @@ -128,7 +128,7 @@ subroutine evUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_W, ! Compute screening - call phULR(ispin,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,1d0, & + call phULR(ispin,.true.,TDA_W,.false.,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,1d0, & eGW,ERI_aaaa,ERI_aabb,ERI_bbbb,Om,rho,EcRPA,Om,XpY,XmY) !----------------------! diff --git a/src/GW/qsUGW.f90 b/src/GW/qsUGW.f90 index 57434b7..e63e561 100644 --- a/src/GW/qsUGW.f90 +++ b/src/GW/qsUGW.f90 @@ -197,7 +197,7 @@ subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_W, ! Compute linear response - call phULR(ispin,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,1d0, & + call phULR(ispin,.true.,TDA_W,.false.,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,1d0, & eGW,ERI_aaaa,ERI_aabb,ERI_bbbb,Om,rho,EcRPA,Om,XpY,XmY) !----------------------!