From b701886e5cdf78ed6d61dafb6463b3f209cda4c0 Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Tue, 4 Jul 2023 08:29:16 +0200 Subject: [PATCH] fix 2 bugs en GTeh --- input/methods | 2 +- input/options | 2 +- src/GT/evGTeh.f90 | 2 +- src/QuAcK/QuAcK.f90 | 2 +- 4 files changed, 4 insertions(+), 4 deletions(-) diff --git a/input/methods b/input/methods index 2daf6f2..fc58a00 100644 --- a/input/methods +++ b/input/methods @@ -15,5 +15,5 @@ # G0W0* evGW* qsGW* SRG-qsGW ufG0W0 ufGW T F F F F F # G0T0pp evGTpp qsGTpp G0T0eh evGTeh qsGTeh - T F F T T F + F F F T T F # * unrestricted version available diff --git a/input/options b/input/options index 87cf5c7..7d6351a 100644 --- a/input/options +++ b/input/options @@ -11,7 +11,7 @@ # GW: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W reg 256 0.00001 T 5 T 0.0 F F F F # GT: maxSCF thresh DIIS n_diis lin eta TDA_T reg - 10 0.00001 T 5 T 0.0 F F + 10 0.00001 T 5 T 0.1 T F # ACFDT: AC Kx XBS F T T # BSE: BSE dBSE dTDA evDyn ppBSE BSE2 diff --git a/src/GT/evGTeh.f90 b/src/GT/evGTeh.f90 index 7d69c8c..f309b1d 100644 --- a/src/GT/evGTeh.f90 +++ b/src/GT/evGTeh.f90 @@ -116,7 +116,7 @@ subroutine evGTeh(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,BSE2, ! Initialization nSCF = 0 - ispin = 3 + ispin = 2 n_diis = 0 Conv = 1d0 e_diis(:,:) = 0d0 diff --git a/src/QuAcK/QuAcK.f90 b/src/QuAcK/QuAcK.f90 index 9043513..c74029e 100644 --- a/src/QuAcK/QuAcK.f90 +++ b/src/QuAcK/QuAcK.f90 @@ -1265,7 +1265,7 @@ program QuAcK else call evGTeh(maxSCF_GT,thresh_GT,n_diis_GT,doACFDT,exchange_kernel,doXBS, & - BSE,BSE2,TDA_W,TDA,dBSE,dTDA,evDyn,ppBSE,singlet,triplet,linGT,eta_GT,regGT, & + BSE,BSE2,TDA_T,TDA,dBSE,dTDA,evDyn,ppBSE,singlet,triplet,linGT,eta_GT,regGT, & nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int_MO,PHF,cHF,eHF,Vxc,eG0T0) end if call cpu_time(end_evGT)