From f226634611e56955a365e182d61f6a35c7063481 Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Tue, 11 Apr 2017 10:24:09 +0200
Subject: [PATCH] Added pseudo in gamess

---
 resultsFile/Modules/gamessFile.py | 61 ++++++++++++++++++++++++++++++-
 resultsFile/resultsFile.py        |  2 +
 2 files changed, 62 insertions(+), 1 deletion(-)

diff --git a/resultsFile/Modules/gamessFile.py b/resultsFile/Modules/gamessFile.py
index 7734f67..0497295 100755
--- a/resultsFile/Modules/gamessFile.py
+++ b/resultsFile/Modules/gamessFile.py
@@ -44,7 +44,7 @@ gamessFile_defined_vars = [ "date", "version", "machine", "memory", "disk",\
                 "closed_mos", "active_mos", "virtual_mos", \
                 "determinants_mo_type", "det_coefficients", \
                 "csf_mo_type", "csf_coefficients", "symmetries", "occ_num", \
-                "csf", "num_states", "two_e_int_ao_filename",
+                "csf", "num_states", "two_e_int_ao_filename", "pseudo", 
                 "one_e_int_ao_filename", "atom_to_ao_range", "gradient_energy" ]
 
 class gamessFile(resultsFile):
@@ -1348,6 +1348,65 @@ class gamessFile(resultsFile):
           pass
       return self._num_states
 
+
+   def get_pseudo(self):
+     if self._pseudo is None:
+        try:
+          self.find_string("ECP POTENTIALS")
+        except IndexError:
+          return None
+        pos = self._pos
+        try:
+          self.find_string("THE ECP RUN REMOVES")
+        except IndexError:
+          return None
+        end = self._pos
+        pos += 3
+        pseudo_read = []
+        while pos < end:
+          line = self.text[pos][35:].split()
+          pos += 1
+          ecp = {}
+          try:
+            atom = line[0]
+          except:
+            continue
+          try:
+            ecp["zcore"] = int(line[3])
+            ecp["atom"]  = atom
+          except ValueError:  # Same as ...
+            print line
+            ecp = dict( pseudo_read[ int(line[6])-1 ] )
+            ecp["atom"]  = atom
+          else:
+            lmax  = int(line[6])
+            ecp["lmax"] = lmax
+            for l in range(lmax+1):
+              line = self.text[pos].split()
+              l = int(line[2])
+              pos += 1
+              contraction = []
+              while True:
+                line = self.text[pos].split()
+                try:
+                  i = int(line[0])
+                except ValueError:
+                  break
+                except IndexError:
+                  break
+                coef = float(line[1])
+                n    = int(line[2])
+                zeta = float(line[3])
+                contraction.append( (coef, n, zeta) )
+                pos += 1
+              ecp[str(l)] = contraction
+          pseudo_read.append(ecp)
+
+        self._pseudo = pseudo_read
+     return self._pseudo
+
+
+
 # Properties
 # ----------
    to_remove = []
diff --git a/resultsFile/resultsFile.py b/resultsFile/resultsFile.py
index 06e06d2..bcee623 100755
--- a/resultsFile/resultsFile.py
+++ b/resultsFile/resultsFile.py
@@ -82,6 +82,8 @@ local_vars = [ \
    # Basis set
     ( 'basis'         , "Basis set definition"),
     ( 'uncontracted_basis', "Uncontracted Basis set"),
+   # Pseudopotentials
+    ( 'pseudo'        , "Pseudopotential data"),
    # Orbitals
     ( 'mo_sets'       , "List of molecular orbitals"),
     ( 'mo_types'      , "Types of molecular orbitals (canonical, natural,...)"),