Add pseudopotentials from Gaussian output

resultsFile/Modules/gaussianFile.py

@@ -35,7 +35,7 @@ import re
 gaussianFile_defined_vars = [ "date", "version", "machine", "memory", "disk",\
                 "cpu_time", "author", "title", "units", "methods", "options", \
                 "spin_restrict", "conv_threshs", "energies", \
-                "ee_pot_energies", \
+                "ee_pot_energies", "pseudo", \
                 "Ne_pot_energies", "pot_energies", \
                 "kin_energies", "point_group", "num_elec", \
                 "charge", "multiplicity","nuclear_energy","dipole","geometry",\
@@ -632,6 +632,49 @@ class gaussianFile(resultsFile.resultsFileX):
           pass
        return self._lowdin_ao
 
+   def get_pseudo(self):
+     if self._pseudo is None:
+        try:
+          self.find_string("Pseudopotential Parameters")
+        except IndexError:
+          return None
+        self._pos += 5
+        pos = self._pos
+        try:
+          self.find_next_string("=======")
+        except IndexError:
+          return None
+        end = self._pos
+        pseudo_read = []
+        text = self.text
+        bdict = {"S": 0, "P": 1, "D": 2, "F": 3, "G": 4, "H": 5}
+        while pos < end:
+          ecp = {}
+          center, _, valence = [int(x) for x in text[pos].split()]
+          ecp["atom"] = center
+          ecp["zcore"] = valence
+          ecp["lmax"] = 0
+          pos += 1
+          l = 0
+          while text[pos][:35].strip() == "":
+            # Read angular momentum
+            line = text[pos].lstrip()
+            buffer = line.split()
+            if buffer[0] in "SPDFGH":
+              contraction = []
+              l = bdict[buffer[0]]
+              ecp["lmax"] = max(ecp["lmax"], l)
+            else:
+                # Read gaussian parameters
+                power, expo, coef = int(buffer[0]), float(buffer[1]), float(buffer[2])
+                contraction.append( (coef, power, expo) )
+                ecp[str(l)] = contraction
+            pos += 1
+          pseudo_read.append(ecp)
+
+        self._pseudo = pseudo_read
+     return self._pseudo
+
 
    def get_mulliken_atom(self):
        if self._mulliken_atom is None: