From 09e04f3f533bff5fdcaf27d13acdc3a7b3947906 Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Sat, 22 Jul 2023 11:49:06 +0200 Subject: [PATCH] bug in qsGW --- input/methods | 4 ++-- input/options | 4 ++-- src/GW/qsGW.f90 | 2 +- src/QuAcK/QuAcK.f90 | 2 +- 4 files changed, 6 insertions(+), 6 deletions(-) diff --git a/input/methods b/input/methods index 4ef876d..a73f4b4 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 - F F F F F F + F F T F F F # G0T0pp evGTpp qsGTpp G0T0eh evGTeh qsGTeh - F F F T F F + F F F F F F # * unrestricted version available diff --git a/input/options b/input/options index 779e25e..0b1a49b 100644 --- a/input/options +++ b/input/options @@ -9,9 +9,9 @@ # GF: maxSCF thresh DIIS n_diis lin eta renorm reg 256 0.00001 T 5 T 0.0 0 F # GW: maxSCF thresh DIIS n_diis lin eta TDA_W reg - 256 0.00001 T 5 T 0.0 F F + 256 0.00001 T 5 T 0.0 F F # GT: maxSCF thresh DIIS n_diis lin eta TDA_T reg - 256 0.00001 T 5 T 0.0 F F + 256 0.00001 T 5 T 0.0 F F # ACFDT: AC Kx XBS F F T # BSE: phBSE phBSE2 ppBSE dBSE dTDA diff --git a/src/GW/qsGW.f90 b/src/GW/qsGW.f90 index ca2cd2c..50bbe16 100644 --- a/src/GW/qsGW.f90 +++ b/src/GW/qsGW.f90 @@ -176,7 +176,7 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dop if(.not.TDA_W) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI_MO,Bph) call phLR(TDA_W,nS,Aph,Bph,EcRPA,Om,XpY,XmY) - if(print_W) call print_excitation('RPA@qsGW ',ispin,nS,Om) + if(print_W) call print_excitation('phRPA@qsGW ',ispin,nS,Om) ! Compute correlation part of the self-energy diff --git a/src/QuAcK/QuAcK.f90 b/src/QuAcK/QuAcK.f90 index 69b14e8..a7fcb25 100644 --- a/src/QuAcK/QuAcK.f90 +++ b/src/QuAcK/QuAcK.f90 @@ -869,7 +869,7 @@ program QuAcK else call qsGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS, & - dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta_GW,regGW,nNuc,ZNuc,rNuc,ENuc, & + dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE,singlet,triplet,eta_GW,regGW,nNuc,ZNuc,rNuc,ENuc, & nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,epsHF) end if