Function to read/return ORCA single point energy

tamkin/test/get_energy_orca.py

@@ -0,0 +1,50 @@
+# 
+#    get_energy_orca.py: a python function to read and return the optimized energy
+#    from ORCA output file
+#    Usage: energy=get_energy(orcf)
+#    Copyright (C) 2020  Mark E. Fuller
+#
+#    This program is free software: you can redistribute it and/or modify
+#    it under the terms of the GNU General Public License as published by
+#    the Free Software Foundation, either version 3 of the License, or
+#    (at your option) any later version.
+#
+#    This program is distributed in the hope that it will be useful,
+#    but WITHOUT ANY WARRANTY; without even the implied warranty of
+#    MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+#    GNU General Public License for more details.
+#
+#    You should have received a copy of the GNU General Public License
+#    along with this program.  If not, see <https://www.gnu.org/licenses/>.
+#
+#    Mark E. Fuller: [email protected]
+
+
+#setup terminal output later:
+#    get_energy_orca.py  Copyright (C) 2020  Mark E. Fuller
+#    This program comes with ABSOLUTELY NO WARRANTY; for details type `show w'.
+#    This is free software, and you are welcome to redistribute it
+#    under certain conditions; type `show c' for details.
+
+
+################################################################################
+
+def get_energy_orca(orcf):
+
+    #extract energy from orca output file
+    E0 = [] # Fill this list with E0 lines.
+
+    # Get the data from the single-point calculation.
+    outfile = open(orcf,'r')
+    outlines = outfile.readlines()
+    outfile.close()
+
+    for (l,line) in enumerate(outlines):
+        if line.startswith('FINAL SINGLE POINT ENERGY'):
+            E0.append(line)
+
+    #print (float(E0[-1].split()[-1]))
+
+    q = float(E0[-1].split()[-1])
+
+    return q