From 3d4ef5becec0b06a3bde8d1866a25a864d67d6d2 Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Thu, 6 Jan 2022 21:41:12 +0100 Subject: [PATCH] fix bug in GF --- input/methods | 4 ++-- src/GF/qsGF2.f90 | 2 ++ src/QuAcK/read_options.f90 | 12 ++++++------ 3 files changed, 10 insertions(+), 8 deletions(-) diff --git a/input/methods b/input/methods index e19f51c..29490f6 100644 --- a/input/methods +++ b/input/methods @@ -11,11 +11,11 @@ # RPA* RPAx* crRPA ppRPA F F F F # G0F2* evGF2* qsGF2* G0F3 evGF3 - F F F F F + F F T F F # G0W0* evGW* qsGW* ufG0W0 ufGW F F F F F # G0T0 evGT qsGT - F F T + F F F # MCMP2 F # * unrestricted version available diff --git a/src/GF/qsGF2.f90 b/src/GF/qsGF2.f90 index 6a5a395..87b3f73 100644 --- a/src/GF/qsGF2.f90 +++ b/src/GF/qsGF2.f90 @@ -94,6 +94,8 @@ subroutine qsGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,evDyn,singlet,triplet, nBasSq = nBas*nBas + print*,maxSCF + ! TDA if(TDA) then diff --git a/src/QuAcK/read_options.f90 b/src/QuAcK/read_options.f90 index 382ec95..b27077a 100644 --- a/src/QuAcK/read_options.f90 +++ b/src/QuAcK/read_options.f90 @@ -197,13 +197,13 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t ! Read GF options - maxSCF_GF = 64 - thresh_GF = 1d-5 - DIIS_GF = .false. - n_diis_GF = 5 + maxSCF_GT = 64 + thresh_GT = 1d-5 + DIIS_GT = .false. + n_diis_GT = 5 linGF = .false. - eta_GF = 0d0 - regGF = .false. + eta_GT = 0d0 + regGT = .false. TDA_T = .false. read(1,*)