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pyIPR

A script to calculate Inverse Participation Ratio (IPR) of Kohn-Sham state

1. 安装方法

$ cd pyIPR
$ ls .
README.md data      pyIPR     setup.py
$ pip3 install -e .

2. 使用方法

2.1. 计算真空能级的 IPR

>>> from pyIPR.IPRGenerator import IPRCalculator
>>> from pymatgen.electronic_structure.core import Spin
>>> procar_path = '<your_path>/pyIPR/data/PROCAR'
>>> eigenval_path = "<your_path>/pyIPR/data/EIGENVAL"
>>> output_path = "<your_path>/pyIPR/data/IPRs.csv"
>>> IPR_calculator = IPRCalculator(
                        procar_path=procar_path,
                        eigenval_path=eigenval_path,
                        output_csv_path=output_path
                        )
>>> print(IPR_calculator)
+----------------+----------+--------+-------+
|   spins_lst    | nkpoints | nbands | nions |
+----------------+----------+--------+-------+
| [<Spin.up: 1>] |    25    |  480   |  108  |
+----------------+----------+--------+-------+

# 计算真空能级的 IPR
>>> IPR_calculator.concat_energys_IPRs(Spin(1), efermi=None)    # 运行完毕后，产生 "<your_path>/pyIPR/data/IPRs.csv" 文件

2.2. 计算减去费米能级后的 IPR

>>> from pyIPR.IPRGenerator import IPRCalculator
>>> from pymatgen.electronic_structure.core import Spin
>>> from pymatgen.io.vasp.outputs import Vasprun
>>> procar_path = '<your_path>/pyIPR/data/PROCAR'
>>> eigenval_path = "<your_path>/pyIPR/data/EIGENVAL"
>>> vasprun_path = "<your_path>/pyIPR/data/vasprun.xml"
>>> output_path = "<your_path>/pyIPR/data/IPRs.csv"
>>> IPR_calculator = IPRCalculator(
                        procar_path=procar_path,
                        eigenval_path=eigenval_path,
                        output_csv_path=output_path
                        )
>>> print(IPR_calculator)
+----------------+----------+--------+-------+
|   spins_lst    | nkpoints | nbands | nions |
+----------------+----------+--------+-------+
| [<Spin.up: 1>] |    25    |  480   |  108  |
+----------------+----------+--------+-------+

# 计算 feimi 能级
>>> vasprun = Vasprun(vasprun_path)
>>> dos_data = vasprun.complete_dos
>>> fermi = dos_data.efermi

# 计算减去 fermi 能级的 IPR
>>> IPR_calculator.concat_energys_IPRs(Spin(1), efermi=efermi)    # 运行完毕后，产生 "<your_path>/pyIPR/data/IPRs.csv" 文件