[cclib-svn] SF.net SVN: cclib: [152] trunk/test

[<bao...@us...>]

Revision: 152
Author:   baoilleach
Date:     2006-05-23 01:46:44 -0700 (Tue, 23 May 2006)
ViewCVS:  http://svn.sourceforge.net/cclib/?rev=152&view=rev

Log Message:
-----------
Converted scfenergies from a.u. to eV for GAMESS and Gaussian, and updated tests.

Modified Paths:
--------------
    trunk/src/cclib/parser/gamessparser.py
    trunk/src/cclib/parser/gaussianparser.py
    trunk/test/testGeoOpt.py
Modified: trunk/src/cclib/parser/gamessparser.py
===================================================================
--- trunk/src/cclib/parser/gamessparser.py	2006-05-23 01:28:46 UTC (rev 151)
+++ trunk/src/cclib/parser/gamessparser.py	2006-05-23 08:46:44 UTC (rev 152)
@@ -140,7 +140,7 @@
 #  FINAL ENERGY IS     -379.7594673378 AFTER   9 ITERATIONS
 # ...so take the number after the "IS"
                 temp = line.split()
-                self.scfenergies.append(float(temp[temp.index("IS")+1]))
+                self.scfenergies.append(utils.convertor(float(temp[temp.index("IS")+1]),"hartree","eV"))
 
             if line.find("MAXIMUM GRADIENT")>0:
                 if not hasattr(self,"geovalues"):

Modified: trunk/src/cclib/parser/gaussianparser.py
===================================================================
--- trunk/src/cclib/parser/gaussianparser.py	2006-05-23 01:28:46 UTC (rev 151)
+++ trunk/src/cclib/parser/gaussianparser.py	2006-05-23 08:46:44 UTC (rev 152)
@@ -201,7 +201,7 @@
                 if not hasattr(self,"scfenergies"):
                     self.logger.info("Creating attribute scfenergies[]")
                     self.scfenergies = []
-                self.scfenergies.append(self.float(line.split()[4]))
+                self.scfenergies.append(utils.convertor(self.float(line.split()[4]),"hartree","eV"))
 
             if line[49:59]=='Converged?':
 # Extract Geometry convergence information

Modified: trunk/test/testGeoOpt.py
===================================================================
--- trunk/test/testGeoOpt.py	2006-05-23 01:28:46 UTC (rev 151)
+++ trunk/test/testGeoOpt.py	2006-05-23 08:46:44 UTC (rev 152)
@@ -42,8 +42,8 @@
         self.assertEquals(self.data.nbasis,60)
 
     def testscfenergy(self):
-        """Is the SCF energy within 3eV(?) of -382.3?"""
-        self.assert_(self.data.scfenergies[-1]+382.3<3)
+        """Is the SCF energy within 40eV of -10365"""
+        self.assert_(abs(self.data.scfenergies[-1]-(-10365))<40,"Final scf energy: %f not -10365+-40eV" % self.data.scfenergies[-1])
 
     def testnormalisesym(self):
         """Did this subclasses overwrite normalisesym?"""
@@ -91,6 +91,10 @@
         """Are atomcoords consistent with geovalues?"""
         coords = self.data.atomcoords
         self.assertEquals(len(self.data.geovalues),len(coords)-1,"len(atomcoords)-1 is %d but len(geovalues) is %d" % (len(coords)-1,len(self.data.geovalues)))
+    
+    def testscfenergy(self):
+        """Is the SCF energy within 1eV of -140eV"""
+        self.assert_(abs(self.data.scfenergies[-1]-(-140))<1,"Final scf energy: %f not -140+-1eV" % self.data.scfenergies[-1])
 
 class JaguarGeoOptTest(GenericGeoOptTest):
     def setUp(self):


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