get_gruneisen_parameters is moved to newly created gruneisen.py.

anharmonic/other/gruneisen.py

@@ -0,0 +1,52 @@
+# Copyright (C) 2015 Atsushi Togo
+# All rights reserved.
+#
+# This file is part of phonopy.
+#
+# Redistribution and use in source and binary forms, with or without
+# modification, are permitted provided that the following conditions
+# are met:
+#
+# * Redistributions of source code must retain the above copyright
+#   notice, this list of conditions and the following disclaimer.
+#
+# * Redistributions in binary form must reproduce the above copyright
+#   notice, this list of conditions and the following disclaimer in
+#   the documentation and/or other materials provided with the
+#   distribution.
+#
+# * Neither the name of the phonopy project nor the names of its
+#   contributors may be used to endorse or promote products derived
+#   from this software without specific prior written permission.
+#
+# THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
+# "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
+# LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS
+# FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE
+# COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT,
+# INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING,
+# BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
+# LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER
+# CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT
+# LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN
+# ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE
+# POSSIBILITY OF SUCH DAMAGE.
+        
+def get_gruneisen_parameters(fc2,
+                             fc3,
+                             supercell,
+                             primitive,
+                             nac_params=None,
+                             nac_q_direction=None,
+                             ion_clamped=False,
+                             factor=None,
+                             symprec=1e-5):
+    return Gruneisen(fc2,
+                     fc3,
+                     supercell,
+                     primitive,
+                     nac_params=nac_params,
+                     nac_q_direction=nac_q_direction,
+                     ion_clamped=ion_clamped,
+                     factor=factor,
+                     symprec=symprec)