From 1dfee1e9fa8719e37ff805394fb52063a6f38037 Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Mon, 13 Dec 2021 11:40:16 +0100 Subject: [PATCH] set Fermi energy to zero in pp --- input/methods | 4 ++-- input/options | 6 +++--- mol/h2.xyz | 2 +- src/LR/linear_response_C_pp.f90 | 4 ++-- src/LR/linear_response_D_pp.f90 | 4 ++-- 5 files changed, 10 insertions(+), 10 deletions(-) diff --git a/input/methods b/input/methods index 5b87e02..77c21ce 100644 --- a/input/methods +++ b/input/methods @@ -1,5 +1,5 @@ # RHF UHF KS MOM - F F T F + T F F F # MP2* MP3 MP2-F12 F F F # CCD pCCD DCD CCSD CCSD(T) @@ -13,7 +13,7 @@ # G0F2* evGF2* qsGF2* G0F3 evGF3 F F F F F # G0W0* evGW* qsGW* ufG0W0 ufGW - F F F F F + F F T F F # G0T0 evGT qsGT F F F # MCMP2 diff --git a/input/options b/input/options index 2592c87..1e505e3 100644 --- a/input/options +++ b/input/options @@ -1,15 +1,15 @@ # HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess stability - 1024 0.0000001 T 5 1 1 F F + 1024 0.00001 T 5 1 1 F F # MP: # CC: maxSCF thresh DIIS n_diis - 64 0.0000001 T 5 + 64 0.00001 T 5 # spin: TDA singlet triplet spin_conserved spin_flip F T T T T # GF: maxSCF thresh DIIS n_diis lin eta renorm 256 0.00001 T 5 T 0.00367493 3 # GW/GT: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0 - 256 0.00001 T 5 T 0.00 F F F F F + 256 0.00001 T 15 T 0.00367493 F F F F F # ACFDT: AC Kx XBS F T F # BSE: BSE dBSE dTDA evDyn diff --git a/mol/h2.xyz b/mol/h2.xyz index 83cc4a4..21fde66 100644 --- a/mol/h2.xyz +++ b/mol/h2.xyz @@ -1,4 +1,4 @@ 2 H 0. 0. 0. -H 0. 0. 3.2 +H 0. 0. 0.5 diff --git a/src/LR/linear_response_C_pp.f90 b/src/LR/linear_response_C_pp.f90 index 724dc59..b9315a7 100644 --- a/src/LR/linear_response_C_pp.f90 +++ b/src/LR/linear_response_C_pp.f90 @@ -25,8 +25,8 @@ subroutine linear_response_C_pp(ispin,nBas,nC,nO,nV,nR,nOO,nVV,lambda,e,ERI,C_pp ! Define the chemical potential - eF = e(nO) + e(nO+1) -! eF = 0d0 +! eF = e(nO) + e(nO+1) + eF = 0d0 ! Build C matrix for the singlet manifold diff --git a/src/LR/linear_response_D_pp.f90 b/src/LR/linear_response_D_pp.f90 index 398b96a..e05ed6c 100644 --- a/src/LR/linear_response_D_pp.f90 +++ b/src/LR/linear_response_D_pp.f90 @@ -25,8 +25,8 @@ subroutine linear_response_D_pp(ispin,nBas,nC,nO,nV,nR,nOO,nVV,lambda,e,ERI,D_pp ! Define the chemical potential - eF = e(nO) + e(nO+1) -! eF = 0d0 +! eF = e(nO) + e(nO+1) + eF = 0d0 ! Build the D matrix for the singlet manifold