def _parse_adf_output(self):
"""
Parse the standard ADF output file.
"""
numerical_freq_patt = re.compile(
r"\s+\*\s+F\sR\sE\sQ\sU\sE\sN\sC\sI\sE\sS\s+\*")
analytic_freq_patt = re.compile(
r"\s+\*\s+F\sR\sE\sQ\sU\sE\sN\sC\sY\s+A\sN\sA\sL\sY\sS\sI\sS\s+\*")
freq_on_patt = re.compile(r"Vibrations\sand\sNormal\sModes\s+\*+.*\*+")
freq_off_patt = re.compile(r"List\sof\sAll\sFrequencies:")
mode_patt = re.compile(r"\s+(\d+)\.([A-Za-z]+)\s+(.*)")
coord_patt = re.compile(r"\s+(\d+)\s+([A-Za-z]+)" +
6 * r"\s+([0-9\.-]+)")
coord_on_patt = re.compile(
r"\s+\*\s+R\sU\sN\s+T\sY\sP\sE\s:\sFREQUENCIES\s+\*")
parse_freq = False
parse_mode = False
nnext = 0
nstrike = 0
sites = []
self.frequencies = []
self.normal_modes = []
if self.final_structure is None:
find_structure = True
parse_coord = False
natoms = 0
else:
find_structure = False
parse_coord = False
natoms = self.final_structure.num_sites
with open(self.filename) as f:
for line in f:
if self.run_type == "NumericalFreq" and find_structure:
if not parse_coord:
m = coord_on_patt.search(line)
if m:
parse_coord = True
else:
m = coord_patt.search(line)
if m:
sites.append([
m.group(2),
list(map(float,
m.groups()[2:5]))
])
nstrike += 1
elif nstrike > 0:
find_structure = False
self.final_structure = self._sites_to_mol(sites)
natoms = self.final_structure.num_sites
elif self.freq_type is None:
if numerical_freq_patt.search(line):
self.freq_type = "Numerical"
elif analytic_freq_patt.search(line):
self.freq_type = "Analytical"
self.run_type = "AnalyticalFreq"
elif freq_on_patt.search(line):
parse_freq = True
elif parse_freq:
if freq_off_patt.search(line):
break
el = line.strip().split()
if 1 <= len(el) <= 3 and line.find(".") != -1:
nnext = len(el)
parse_mode = True
parse_freq = False
self.frequencies.extend(map(float, el))
for i in range(nnext):
self.normal_modes.append([])
elif parse_mode:
m = mode_patt.search(line)
if m:
v = list(chunks(map(float, m.group(3).split()), 3))
if len(v) != nnext:
raise AdfOutputError("Odd Error!")
for i, k in enumerate(range(-nnext, 0, 1)):
self.normal_modes[k].extend(v[i])
if int(m.group(1)) == natoms:
parse_freq = True
parse_mode = False
if isinstance(self.final_structure, list):
self.final_structure = self._sites_to_mol(self.final_structure)
if self.freq_type is not None:
if len(self.frequencies) != len(self.normal_modes):
raise AdfOutputError("The number of normal modes is wrong!")
if len(self.normal_modes[0]) != natoms * 3:
raise AdfOutputError("The dimensions of the modes are wrong!")
def chunks(self, chunk_size):
"""Yield successive chunks of tasks of lenght chunk_size."""
for tasks in chunks(self, chunk_size):
yield tasks
def _parse_adf_output(self):
"""
Parse the standard ADF output file.
"""
numerical_freq_patt = re.compile(
r"\s+\*\s+F\sR\sE\sQ\sU\sE\sN\sC\sI\sE\sS\s+\*")
analytic_freq_patt = re.compile(
r"\s+\*\s+F\sR\sE\sQ\sU\sE\sN\sC\sY\s+A\sN\sA\sL\sY\sS\sI\sS\s+\*")
freq_on_patt = re.compile(r"Vibrations\sand\sNormal\sModes\s+\*+.*\*+")
freq_off_patt = re.compile(r"List\sof\sAll\sFrequencies:")
mode_patt = re.compile(r"\s+(\d+)\.([A-Za-z]+)\s+(.*)")
coord_patt = re.compile(r"\s+(\d+)\s+([A-Za-z]+)" + 6 * r"\s+([0-9\.-]+)")
coord_on_patt = re.compile(r"\s+\*\s+R\sU\sN\s+T\sY\sP\sE\s:\sFREQUENCIES\s+\*")
parse_freq = False
parse_mode = False
nnext = 0
nstrike = 0
sites = []
self.frequencies = []
self.normal_modes = []
if self.final_structure is None:
find_structure = True
parse_coord = False
natoms = 0
else:
find_structure = False
parse_coord = False
natoms = self.final_structure.num_sites
with open(self.filename, "r") as f:
for line in f:
if self.run_type == "NumericalFreq" and find_structure:
if not parse_coord:
m = coord_on_patt.search(line)
if m:
parse_coord = True
else:
m = coord_patt.search(line)
if m:
sites.append(
[m.group(2), list(map(float, m.groups()[2:5]))])
nstrike += 1
elif nstrike > 0:
find_structure = False
self.final_structure = self._sites_to_mol(sites)
natoms = self.final_structure.num_sites
elif self.freq_type is None:
if numerical_freq_patt.search(line):
self.freq_type = "Numerical"
elif analytic_freq_patt.search(line):
self.freq_type = "Analytical"
self.run_type = "AnalyticalFreq"
elif freq_on_patt.search(line):
parse_freq = True
elif parse_freq:
if freq_off_patt.search(line):
break
el = line.strip().split()
if 1 <= len(el) <= 3 and line.find(".") != -1:
nnext = len(el)
parse_mode = True
parse_freq = False
self.frequencies.extend(map(float, el))
for i in range(nnext):
self.normal_modes.append([])
elif parse_mode:
m = mode_patt.search(line)
if m:
v = list(chunks(map(float, m.group(3).split()), 3))
if len(v) != nnext:
raise AdfOutputError("Odd Error!")
for i, k in enumerate(range(-nnext, 0, 1)):
self.normal_modes[k].extend(v[i])
if int(m.group(1)) == natoms:
parse_freq = True
parse_mode = False
if isinstance(self.final_structure, list):
self.final_structure = self._sites_to_mol(self.final_structure)
if self.freq_type is not None:
if len(self.frequencies) != len(self.normal_modes):
raise AdfOutputError("The number of normal modes is wrong!")
if len(self.normal_modes[0]) != natoms * 3:
raise AdfOutputError("The dimensions of the modes are wrong!")
def chunks(self, chunk_size):
"""Yield successive chunks of tasks of lenght chunk_size."""
for tasks in chunks(self, chunk_size):
yield tasks