def main(log=True):
data1, logfile1 = getdatafile(Gaussian, "CDA", "BH3CO-sp.log")
data2, logfile2 = getdatafile(Gaussian, "CDA", "BH3.log")
data3, logfile3 = getdatafile(Gaussian, "CDA", "CO.log")
fa = CDA(data1)
if not log:
fa.logger.setLevel(logging.ERROR)
fa.calculate([data2, data3])
return fa
def main():
parser = ArgumentParser()
parser.add_argument("file1", help="logfile containing the supermolecule")
parser.add_argument("file2", help="logfile containing the first fragment")
parser.add_argument("file3", help="logfile containing the second fragment")
args = parser.parse_args()
loglevel = logging.ERROR
data1 = ccread(args.file1, loglevel=loglevel)
data2 = ccread(args.file2, loglevel=loglevel)
data3 = ccread(args.file3, loglevel=loglevel)
fa = CDA(data1, None, loglevel)
retval = fa.calculate([data2, data3])
if retval:
print("Charge decomposition analysis of {}\n".format(args.file1))
if len(data1.homos) == 2:
print("ALPHA SPIN:")
print("===========")
print(" MO# d b r s")
print("-------------------------------------")
for spin in range(len(data1.homos)):
if spin == 1:
print("\nBETA SPIN:")
print("==========")
for i in range(len(fa.donations[spin])):
print("%4i: %7.3f %7.3f %7.3f %7.3f" % \
(i + 1, fa.donations[spin][i],
fa.bdonations[spin][i],
fa.repulsions[spin][i],
fa.residuals[spin][i]))
if i == data1.homos[spin]:
print("------ H**O - LUMO gap ------")
print("-------------------------------------")
print(" T: %7.3f %7.3f %7.3f %7.3f" % \
(fa.donations[spin].sum(),
fa.bdonations[spin].sum(),
fa.repulsions[spin].sum(),
fa.residuals[spin].sum()))
def main():
parser1 = ccopen(sys.argv[1], logging.ERROR)
parser2 = ccopen(sys.argv[2], logging.ERROR)
parser3 = ccopen(sys.argv[3], logging.ERROR)
data1 = parser1.parse()
data2 = parser2.parse()
data3 = parser3.parse()
fa = CDA(data1, None, logging.ERROR)
retval = fa.calculate([data2, data3])
if retval:
print("Charge decomposition analysis of %s\n" % (sys.argv[1]))
if len(data1.homos) == 2:
print("ALPHA SPIN:")
print("===========")
print(" MO# d b r s")
print("-------------------------------------")
for spin in range(len(data1.homos)):
if spin == 1:
print("\nBETA SPIN:")
print("==========")
for i in range(len(fa.donations[spin])):
print("%4i: %7.3f %7.3f %7.3f %7.3f" % \
(i + 1, fa.donations[spin][i],
fa.bdonations[spin][i],
fa.repulsions[spin][i],
fa.residuals[spin][i]))
if i == data1.homos[spin]:
print("------ H**O - LUMO gap ------")
print("-------------------------------------")
print(" T: %7.3f %7.3f %7.3f %7.3f" % \
(fa.donations[spin].sum(),
fa.bdonations[spin].sum(),
fa.repulsions[spin].sum(),
fa.residuals[spin].sum()))
def main():
parser1 = ccopen(sys.argv[1], logging.ERROR)
parser2 = ccopen(sys.argv[2], logging.ERROR)
parser3 = ccopen(sys.argv[3], logging.ERROR)
data1 = parser1.parse(); data2 = parser2.parse(); data3 = parser3.parse()
fa = CDA(data1, None, logging.ERROR)
retval = fa.calculate([data2, data3])
if retval:
print("Charge decomposition analysis of %s\n"%(sys.argv[1]))
if len(data1.homos) == 2:
print("ALPHA SPIN:")
print("===========")
print(" MO# d b r s")
print("-------------------------------------")
for spin in range(len(data1.homos)):
if spin == 1:
print("\nBETA SPIN:")
print("==========")
for i in range(len(fa.donations[spin])):
print("%4i: %7.3f %7.3f %7.3f %7.3f" % \
(i + 1, fa.donations[spin][i],
fa.bdonations[spin][i],
fa.repulsions[spin][i],
fa.residuals[spin][i]))
if i == data1.homos[spin]:
print("------ H**O - LUMO gap ------")
print("-------------------------------------")
print(" T: %7.3f %7.3f %7.3f %7.3f" % \
(fa.donations[spin].sum(),
fa.bdonations[spin].sum(),
fa.repulsions[spin].sum(),
fa.residuals[spin].sum()))