def run_atomdb(executable, lot, atom_numbers, options, directory="."):
old_directory = os.getcwd()
if not os.path.isdir(directory):
os.makedirs(directory)
os.chdir(directory)
log.set_verbose(options.verbose)
program = Gaussian(executable, options)
dirnames = make_inputs(program, lot, atom_numbers, options.max_ion)
run_jobs(program, dirnames)
select_ground_states(program, options.max_ion)
make_density_profiles(
program,
options.lebedev, options.rlow*angstrom, options.rhigh*angstrom,
options.num_steps, atom_numbers, options.max_ion, options.do_work,
options.do_random,
)
os.chdir(old_directory)
def __init__(self, filename, options):
log.set_verbose(options.verbose)
log.begin("Loading Electronic structure")
self.wavefn = load_wavefunction(filename)
self.wavefn.log()
log.end()
self.options = options
outdir = "%s.hipart" % self.wavefn.prefix
if options.do_output:
self.output = Output(outdir, self.wavefn.molecule.numbers)
else:
self.output = Output()
if options.do_work:
workdir = os.path.join(outdir, "work")
else:
workdir = None
self.work = Work(workdir, do_clean=options.do_clean)
def run_atomdb(executable, lot, atom_numbers, options, directory="."):
old_directory = os.getcwd()
if not os.path.isdir(directory):
os.makedirs(directory)
os.chdir(directory)
log.set_verbose(options.verbose)
program = Gaussian(executable, options)
dirnames = make_inputs(program, lot, atom_numbers, options.max_ion)
run_jobs(program, dirnames)
select_ground_states(program, options.max_ion)
make_density_profiles(
program,
options.lebedev,
options.rlow * angstrom,
options.rhigh * angstrom,
options.num_steps,
atom_numbers,
options.max_ion,
options.do_work,
options.do_random,
)
os.chdir(old_directory)