From cb0054c4417205d244f85a60999bea75d5ed2797 Mon Sep 17 00:00:00 2001 From: EnzoMonino Date: Fri, 18 Feb 2022 16:29:17 +0100 Subject: [PATCH] changed cutoff in ufG0W0 --- input/methods | 6 +++--- input/options | 2 +- mol/h2.xyz | 2 +- src/GW/ufG0W0.f90 | 1 + 4 files changed, 6 insertions(+), 5 deletions(-) diff --git a/input/methods b/input/methods index a8d696d..a13b74a 100644 --- a/input/methods +++ b/input/methods @@ -1,5 +1,5 @@ # RHF UHF KS MOM - F T F F + T F F F # MP2* MP3 MP2-F12 F F F # CCD pCCD DCD CCSD CCSD(T) @@ -13,9 +13,9 @@ # G0F2* evGF2* qsGF2* G0F3 evGF3 F F F F F # G0W0* evGW* qsGW* ufG0W0 ufGW - F F F F F + F F F T F # G0T0 evGT qsGT - F T F + F F F # MCMP2 F # * unrestricted version available diff --git a/input/options b/input/options index 0cd766f..e9b8028 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 - 256 0.0000001 T 5 2 1 T 0.0 F + 256 0.0000001 T 5 2 1 F 0.0 F # MP: # CC: maxSCF thresh DIIS n_diis diff --git a/mol/h2.xyz b/mol/h2.xyz index f936905..5bca03f 100644 --- a/mol/h2.xyz +++ b/mol/h2.xyz @@ -1,4 +1,4 @@ 2 H 0. 0. 0. -H 0. 0. 0.65 +H 0. 0. 0.30 diff --git a/src/GW/ufG0W0.f90 b/src/GW/ufG0W0.f90 index bec9c33..239665f 100644 --- a/src/GW/ufG0W0.f90 +++ b/src/GW/ufG0W0.f90 @@ -237,6 +237,7 @@ subroutine ufG0W0(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF) do c=nO+1,nBas-nR klc = klc + 1 + ! if(abs(cGW(1+klc,s)) > cutoff2) & write(*,'(1X,A3,I3,A1,I3,A6,I3,A7,1X,F15.6,1X,F15.6)') & ' (',k,',',l,') -> (',c,') ',cGW(1+klc,s),cGW(1+klc,s)**2