From 08c4e7d25dd2732e729572f5eabfa42443c1ffc2 Mon Sep 17 00:00:00 2001
From: svdenhau <svdenhau@gmail.com>
Date: Fri, 8 Dec 2023 14:58:06 +0100
Subject: [PATCH] change pyscf launch command

---
 psiflow/reference/_pyscf.py | 2 ++
 1 file changed, 2 insertions(+)

diff --git a/psiflow/reference/_pyscf.py b/psiflow/reference/_pyscf.py
index 96f0574..de7ba3c 100644
--- a/psiflow/reference/_pyscf.py
+++ b/psiflow/reference/_pyscf.py
@@ -154,6 +154,8 @@ def pyscf_singlepoint_pre(
         command_cd,
         command_write,
         "export OMP_NUM_THREADS={};".format(omp_num_threads),
+        "export OMP_PROC_BIND=true;",
+        "export KMP_AFFINITY=granularity=fine,compact,1,0;"
         "timeout -s 9 {}s python generated.py || true".format(max(walltime - 2, 0)),
     ]
     return " ".join(command_list)