def prepareFirstInput(coordinate, stepSize):
#read the first file
gmsFile = GMSFile(sys.argv[1])
# increase MAXIT
gmsFile["CONTRL"]["MAXIT"]=200
if "MCSCF" in gmsFile:
gmsFile["MCSCF"]["MAXIT"]=200
# add the freeze point
gmsFile["STATPT"]["IFREEZ(1)"] = coordinate
#increment the coordinate
gmsFile["DATA"][coordinate-1] = float(gmsFile["DATA"][coordinate-1]) +stepSize
# read the vec
VEC=GAMESS.readVECGroupsFromFile(re.sub("\.inp",".dat",sys.argv[1]))[-1]
# prepare GUESS group
if "GUESS" not in gmsFile:
gmsFile["GUESS"] = GMSFile.parse_group("$GUESS GUESS=MOREAD $END")
else:
gmsFile["GUESS"]["GUESS"]="MOREAD"
gmsFile["GUESS"]["NORB"]= GAMESS.numberOfOrbitalsinVEC(VEC)
# add VEC group
try:
del gmsFile["VEC"]
except:
pass
gmsFile["VEC"]=VEC.strip()
if gmsFile["CONTRL"]["SCFTYP"] == "UHF":
del gmsFile["GUESS"]
#add the 1 postfix before file type e.g. test.inp > test1.inp
nextInFileName = re.sub("\.inp","1.inp",sys.argv[1])
#write the file
nextInFile = open(nextInFileName, 'w')
nextInFile.write(str(gmsFile))
nextInFile.close()
return nextInFileName
def prepareNextFile(LastInputFileName, coordinate, stepSize):
#read the first file
gmsFile = GMSFile(LastInputFileName)
# increase MAXIT
gmsFile["CONTRL"]["MAXIT"]=200
if "MCSCF" in gmsFile:
gmsFile["MCSCF"]["MAXIT"]=200
# add the freeze point
gmsFile["STATPT"]["IFREEZ(1)"] = coordinate
#read the optimized geometry
gmsFile["DATA"] = GMSFile.parse_group(GMSFileReader.read_data_group(re.sub("\.inp",".log",LastInputFileName)))
#increment the coordinate
gmsFile["DATA"][coordinate-1] = float(gmsFile["DATA"][coordinate-1]) +stepSize
# read the vec
VEC=GAMESS.readVECGroupsFromFile(re.sub("\.inp",".dat",sys.argv[1]))[-1]
# add VEC group
try:
del gmsFile["VEC"]
except:
pass
gmsFile["VEC"]=VEC.strip()
#add the 1 postfix before file type e.g. test.inp > test1.inp
nextInFileName = nextInputFleNameFromLastInputFileName(LastInputFileName)
#write the file
nextInFile = open(nextInFileName, 'w')
nextInFile.write(str(gmsFile))
nextInFile.close()
return nextInFileName
