[cclib-svn] SF.net SVN: cclib: [64] trunk/src/cclib/parser/adfparser.py

[<ate...@us...>]

Revision: 64
Author:   atenderholt
Date:     2006-04-13 15:43:15 -0700 (Thu, 13 Apr 2006)
ViewCVS:  http://svn.sourceforge.net/cclib/?rev=64&view=rev

Log Message:
-----------
Parse aonames if BAS is printed. Still need to add support for n>2 and d/f orbitals

Modified Paths:
--------------
    trunk/src/cclib/parser/adfparser.py
Modified: trunk/src/cclib/parser/adfparser.py
===================================================================
--- trunk/src/cclib/parser/adfparser.py	2006-04-13 01:32:20 UTC (rev 63)
+++ trunk/src/cclib/parser/adfparser.py	2006-04-13 22:43:15 UTC (rev 64)
@@ -422,45 +422,95 @@
 #                     parts = line.strip().split()                
 #                 self.etrotats = Numeric.array(self.etrotats,"f")
 # 
-            if line[1:21] == "Total nr. of (C)SFOs":
-# Extract the number of basis sets
 
-                self.nbasis=int(line.split(":")[1].split()[0])
-                # e.g. Total nr. of (C)SFOs (summation over all irreps) :    60
-                self.logger.info("Creating attribute nbasis: %i" % self.nbasis)
-                
-# now that we're here, let's extract aonames
+#******************************************************************************************************************8
+#delete this after new implementation using smat, eigvec print,eprint?
+#             if line[1:21] == "Total nr. of (C)SFOs":
+# # Extract the number of basis sets
+# 
+#                 self.nbasis=int(line.split(":")[1].split()[0])
+#                 # e.g. Total nr. of (C)SFOs (summation over all irreps) :    60
+#                 self.logger.info("Creating attribute nbasis: %i" % self.nbasis)
+#                 
+# # now that we're here, let's extract aonames
+# 
+#                 self.logger.info("Creating attribute aonames[]")
+#                 self.aonames=[]
+#                 
+#                 blank=inputfile.next()
+#                 note=inputfile.next()
+#                 
+#                 while len(self.aonames)<self.nbasis:
+#                     blank=inputfile.next(); blank=inputfile.next(); blank=inputfile.next()
+#                     sym=inputfile.next()
+#                     line=inputfile.next()
+#                     num=int(line.split(':')[1].split()[0])
+#                     
+#                     #read until line "--------..." is found
+#                     while line.find('--')<0:
+#                         line=inputfile.next()
+#                     
+#                     for i in range(num):
+#                         line=inputfile.next()
+#                         info=line.split()
+#                         temporb=info[8]
+#                         pos=temporb.find(':')
+#                         if pos>0:
+#                             orbital=temporb[:pos]+temporb[pos+1:]
+#                         else:
+#                             orbital=temporb
+#                         
+#                         self.aonames.append("%s%i_%i%s"%(info[5],int(info[9]),int(info[7]),orbital))
+#                         line=inputfile.next() #get rid of line with energy in eV
+#****************************************************************************************************************************
 
+            if line[1:10]=="BAS: List":
+
                 self.logger.info("Creating attribute aonames[]")
                 self.aonames=[]
                 
-                blank=inputfile.next()
-                note=inputfile.next()
+                #get rid of descriptive text
+                for i in range(18):
+                    inputfile.next()
                 
-                while len(self.aonames)<self.nbasis:
-                    blank=inputfile.next(); blank=inputfile.next(); blank=inputfile.next()
-                    sym=inputfile.next()
+                line=inputfile.next()
+                while line[1:5]!="****":
+                
+                    atomheader=inputfile.next()
+                    underline=inputfile.next()
+                    
+                    funcs=[]
                     line=inputfile.next()
-                    num=int(line.split(':')[1].split()[0])
                     
-                    #read until line "--------..." is found
-                    while line.find('--')<0:
+                    #read functions up to blank line
+                    while len(line)>1:
+                        
+                        if line[1:5]=="****":
+                            break
+                        
+                        if line[12:22]=="0  0  0  0":
+                            funcs.append("1S")
+                        if line[12:22]=="0  0  0  1":
+                            funcs.append("2S")
+                        if line[12:22]=="1  0  0  0":
+                            funcs.append("2PX")
+                        if line[12:22]=="0  1  0  0":
+                            funcs.append("2PY")
+                        if line[12:22]=="0  0  1  0":
+                            funcs.append("2PZ")
+                            
                         line=inputfile.next()
-                    
-                    for i in range(num):
-                        line=inputfile.next()
-                        info=line.split()
-                        temporb=info[8]
-                        pos=temporb.find(':')
-                        if pos>0:
-                            orbital=temporb[:pos]+temporb[pos+1:]
-                        else:
-                            orbital=temporb
-                        
-                        self.aonames.append("%s%i_%i%s"%(info[5],int(info[9]),int(info[7]),orbital))
-                        line=inputfile.next() #get rid of line with energy in eV
-                
-                
+
+                    element=atomheader[:38].split()[0]
+                    numbers=atomheader[38:].split()
+                    for num in numbers:
+                        for j in range(len(funcs)):
+                            self.aonames.append(element+num+"_"+funcs[j])
+                            
+                            
+                self.nbasis=len(self.aonames)
+                self.logger.info("Creating attribute nbasis: %d" % self.nbasis)
+                  
 #             if line[1:7]=="NBasis" or line[4:10]=="NBasis":
 # # Extract the number of basis sets
 #                 nbasis = int(line.split('=')[1].split()[0])


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