From f19cfcdf9c6a52c43f85840f30ebc771cc31996b Mon Sep 17 00:00:00 2001
From: JangidBhavnesh <bhuvnesh.jangid10@gmail.com>
Date: Fri, 6 Dec 2024 19:02:06 -0600
Subject: [PATCH] Example added for the dkh

---
 examples/dkh/dkhscalar.py | 15 +++++++++++++++
 1 file changed, 15 insertions(+)
 create mode 100644 examples/dkh/dkhscalar.py

diff --git a/examples/dkh/dkhscalar.py b/examples/dkh/dkhscalar.py
new file mode 100644
index 00000000..bf5ceb43
--- /dev/null
+++ b/examples/dkh/dkhscalar.py
@@ -0,0 +1,15 @@
+# Example to show how to perform the dkh scalar relativistic corrections in PySCF
+
+from pyscf import gto, scf
+from mrh.my_pyscf.dkh import dkh
+
+mol = gto.Mole(atom='''Ne 0 0 0''',basis='cc-pvdz-dk',verbose=3)
+
+# Scalar Relativisitc Effects
+# dkhord = 2 or 3 or 4
+# Default c(speed of light) used in PySCF is different from other softwares.
+
+mfdkh = scf.RHF(mol)
+mfdkh.get_hcore = lambda *args: dkh(mol,dkhord=2)
+mfdkh.kernel()
+