def homolumoenergy(f):
f = path.splitext(f)[0]+".err";
with open(f,'r') as file:
lines = file.readlines();
try:
eline = [i for i in range(len(lines)) if lines[i].startswith("Energies")][-1];
except IndexError:
return (0,0,0);
energies = split(lines[eline+1],' ');
tup = lines[eline-1].split('= ')[1];
# print >> stderr, tup;
(T,degeneracy,numberElectrons) = sscanf(tup,"(%f,%d,%f)");
N = int(ceil(numberElectrons)-1)/degeneracy;
return (float(energies[N])*Hartrees,
float(energies[N+1])*Hartrees,
numberElectrons);
def ATK_energy(l):
[energy] = sscanf(l,"| Total energy = %f eV");
return energy;
def gaussian_unconverged_energy(l):
[iteration,energy] = sscanf(l,"Matrix for removal %d Erem= %f");
return energy;
def qscf_energy(l):
[energy] = sscanf(l,"Total potential energy = %f eV");
return energy;
except OSError:
pass;
inputfiles = [];
jobids = [];
with open(log,'r') as f:
lines = f.readlines();
splitpoints = [i for i in range(len(lines))
if lines[i].startswith("Calculating ")];
splitpoints.append(len(lines));
for k in range(len(splitpoints)-1):
[i,j] = splitpoints[k:k+2];
(jobid) = sscanf(lines[i],"Calculating %s")[0];
(jobid,inputfile) = jobid.split("/");
inputfiles.append(inputfile);
jobids.append(jobid);
mkdir_p(prefix+"/"+jobid);
outputs = lines[i:j+1];
print (jobid,inputfile);
with open(prefix+"/"+jobid+"/"+inputfile+".out",'w') as g:
g.writelines(outputs);
with open(os.path.splitext(log)[0]+".err",'r') as f:
lines = f.readlines();
splitpoints = [i for i in range(len(lines))
