tepkit.io.shengbte.ForceConstants3rd

tepkit.io.shengbte.ForceConstants3rd#

class tepkit.io.shengbte.ForceConstants3rd#

Bases: tepkit.io.StructuredTextFile

3rd-order interatomic force constants file in ShengBTE format.

Attributes#

Attribute

Default Value

Description

default_file_name

'FORCE_CONSTANTS_3RD'

The default name of file when use from_dir() .

df

None

Methods#

from_string(→ tepkit.utils.typing_tools.Self)

Parse the string to structured data.

calculate_rms(→ None)

calculate_ion_positions(→ None)

计算原子在超胞中的位置

calculate_ion_distances(→ pandas.DataFrame)

计算任意两原子间的距离

All Members#

default_file_name = 'FORCE_CONSTANTS_3RD'

The default name of file when use from_dir() .

df = None
classmethod from_string(string: str) → Self

Parse the string to structured data.

calculate_rms() → None
calculate_ion_positions(poscar) → None

计算原子在超胞中的位置

calculate_ion_distances(sposcar) → pandas.DataFrame

计算任意两原子间的距离