Update mcol example

sunqm · Dec 23, 2024 · 2b00680 · 2b00680
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diff --git a/examples/dft/14-collinear_gks.py b/examples/dft/14-collinear_gks.py
diff --git a/examples/dft/14-non_collinear_gks.py b/examples/dft/14-non_collinear_gks.py
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+#!/usr/bin/env python
+#
+# Author: Qiming Sun <osirpt.sun@gmail.com>
+#
+
+'''
+GKS with non-collinear functional
+'''
+
+from pyscf import gto
+
+mol = gto.M(atom="H 0 0 0; F 0 0 1", basis='unc-sto3g', verbose=4)
+mf = mol.GKS()
+mf.xc = 'pbe'
+# Enable non-collinear functional. GKS calls collinear functional by default
+# mcol is short for multi-collinear functional. This is one treatment of
+# non-collinear method which avoids the singularity issue in functional.
+# For more details of multi-collinear method, please see
+#   Noncollinear density functional theory, Zhichen Pu, et. al., Rev. Research 5, 013036
+mf.collinear = 'mcol'
+mf.kernel()