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[cclib-svn] SF.net SVN: cclib: [87] trunk/src/cclib/parser/adfparser.py
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From: <ate...@us...> - 2006-04-25 02:23:24
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Revision: 87 Author: atenderholt Date: 2006-04-24 19:23:20 -0700 (Mon, 24 Apr 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=87&view=rev Log Message: ----------- Parse SFOs according to specification on wiki. Haven't checked nosym file. Modified Paths: -------------- trunk/src/cclib/parser/adfparser.py Modified: trunk/src/cclib/parser/adfparser.py =================================================================== --- trunk/src/cclib/parser/adfparser.py 2006-04-24 00:03:18 UTC (rev 86) +++ trunk/src/cclib/parser/adfparser.py 2006-04-25 02:23:20 UTC (rev 87) @@ -451,100 +451,65 @@ #******************************************************************************************************************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=[] - - #get rid of descriptive text - for i in range(18): - inputfile.next() - - line=inputfile.next() - while line[1:5]!="****": - - atomheader=inputfile.next() - underline=inputfile.next() - if len(atomheader)==1: #in the case of gopt, there is no * line after we finish, just two blank lines - break - - funcs=[] + if line[1:49] == "Total nr. of (C)SFOs (summation over all irreps)": +# Extract the number of basis sets + self.nbasis=int(line.split(":")[1].split()[0]) + self.logger.info("Creating attribute nbasis: %i" % self.nbasis) + + # now that we're here, let's extract aonames + + self.logger.info("Creating attribute fonames[]") + self.fonames=[] + + blank=inputfile.next() + note=inputfile.next() + symoffset=0 + blank=inputfile.next(); blank=inputfile.next(); blank=inputfile.next() + + while len(self.fonames)<self.nbasis: + 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): + while len(self.fonames)<symoffset+num: line=inputfile.next() - - #read functions up to blank line - while len(line)>1: + info=line.split() + + #index0 index1 occ2 energy3/4 fragname5 coeff6 orbnum7 orbname8 fragname9 + orbname=info[8] + orbital=info[7]+orbname.replace(":","") + + fragname=info[5] + frag=fragname+info[9] + + coeff=float(info[6]) + if coeff**2<1.0: #is this a linear combination? + line=inputfile.next() + info=line.split() - 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() - - 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[42]==' ': #no new fragment type + frag+="+"+fragname+info[6] + coeff=float(info[3]) + if coeff<0: orbital+='-'+info[4]+info[5].replace(":","") + else: orbital+='+'+info[4]+info[5].replace(":","") + else: + frag+="+"+info[3]+info[7] + coeff=float(info[4]) + if coeff<0: orbital+='-'+info[5]+info[6].replace(":","") + else: orbital+="+"+info[5]+info[6].replace(":","") + + self.fonames.append("%s_%s"%(frag,orbital)) + symoffset+=num - if line[1:49]=="Total nr. of (C)SFOs (summation over all irreps)": -#Extract the number of basis sets - self.nbasis=int(line.split()[-1]) - self.logger.info("Creating attribute nbasis: %d" % self.nbasis) - + #nextline blankline blankline + inputfile.next(); inputfile.next(); inputfile.next() + # if line[1:7]=="NBasis" or line[4:10]=="NBasis": # # Extract the number of basis sets # nbasis = int(line.split('=')[1].split()[0]) @@ -608,7 +573,7 @@ base += 4 if line[48:67]=="SFO MO coefficients": - +#extract MO coefficients #read stars and three blank lines inputfile.next() inputfile.next() This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |
