def __init__(self, temperatures, energies):
if len(temperatures) != len(energies):
print("Gibbs: data size are different !")
exit()
data = []
for temp, ene in zip(temperatures, energies):
data.append({'temp': float(temp), 'gibbs': float(ene)})
DataBox.__init__(self, data)
def __init__(self, dos):
DataBox.__init__(self, [])
self.dos_lines = Cabinet.read_file(dos)
self.num_atoms = self.get_num_atoms(self.dos_lines[0])
(self.num_energy,
self.fermi_energy) = self.get_parameters(self.dos_lines[5])
print(self.get_parameters(self.dos_lines[5]))
self.dos_data = self.__prep_dos_data(self.num_atoms,
self.labels_orbital)
def __init__(self, data):
"""
DataBox の labels
label: クラスターのラベル R*N*
MxCls: MaxCluster の個数
CV_score: CV score
"""
DataBox.__init__(self, data)
self.output_keys = []
def __init__(self, temps, fit_params):
data = []
for temp, param in zip(temps, fit_params):
[G, B, B1, V0] = param
data.append({'temp': float(temp), 'G_P0': float(G),
'gibbs': float(G),
'B': float(B), 'B1': float(B1), 'V0': float(V0)})
DataBox.__init__(self, data)
self.is_per_atom = False
self.pressure = 0
def __init__(self, compound, refs):
if (compound.murnaghan['temp'] != refs.temp).all():
print('Enthalpy: Temperatures are different !')
exit()
temp = [{'temp': x} for x in refs.temp]
self.compound = compound
self.murnaghan = compound.murnaghan
self.refs = refs
self.comp = compound.comp
DataBox.__init__(self, temp)
self['enthalpy'] = self.enthalpy()
def __init__(self, path_list, poscar='POSCAR', output='OSZICAR'):
"""
initialize
"""
if not path_list:
print("path_list is empty !!!")
self.filetype = {'poscar': poscar, 'output': output}
self.path_list = path_list
DataBox.__init__(self, self.get_data())
#self.data, self.comp = self.get_data()
#self.trim_bool(self.data, self.data['bool'], 'energy', 'mag')
self.output_keys = []
def __init__(self, procar):
"""
self.dataの構成
'kpoint_id', 'orbitals_phase', 'kpoint', 'energy', 'spin'
'orbitals_tot', 'occupancy'
"""
flow_procar = open(procar)
line = flow_procar.readline()
line = flow_procar.readline()
(self.num_kpoints,
self.num_bands,
self.num_atoms) = self.get_meta(line)
print(self.get_meta(line))
DataBox.__init__(self, self.get_data(flow_procar))
def __init__(self, procar, poscar=None):
"""
self.dataの構成
'kpoint_id', 'orbitals_phase', 'kpoint', 'energy', 'spin'
'orbitals_tot', 'occupancy'
'dk', 'xaxis'を追加
'dk'は前のk点からのk空間上の距離,
'xaxis'はそれを積算したものでband描写の横軸に用いる
poscarを読み込ませることで逆格子cellの各軸の長さを反映させて,
bandの横軸の長さを対応させることができる
defaultではposcarは読まずに、a*, b*, c*の長さは全て1
"""
with open(procar, 'r') as flow_procar:
line = flow_procar.readline()
line = flow_procar.readline()
(self.num_kpoints,
self.num_bands,
self.num_atoms) = self.get_meta(line)
print(self.get_meta(line))
DataBox.__init__(self, self.get_data(flow_procar))
def __init__(self, path_list):
self.path_list = path_list
DataBox.__init__(self, self.get_data())
self.output_keys = []
def __init__(self, data):
DataBox.__init__(self, data)
def __init__(self, data):
DataBox.__init__(self, data)
self.output_keys = []
def __init__(self, temperatures, bulk_mods):
data = []
for temp, bulk in zip(temperatures, bulk_mods):
data.append({'temp': float(temp), 'bulk': float(bulk)})
DataBox.__init__(self, data)