script/u_atomic.py

Introduction

The purpose of this script is to generate essential input file (atom.config.in) for the JASMINE code. Note that you can not use it to control the JASMINE code directly.

Type

Python module

APIs

class p_atomic_solver(object):
    """ This class can be used to generate the config file for the jasmine.
    """

    def __init__(self):
        """ define the class variables
        """

    def setp(self, **kwargs):
        """ setup the parameters using a series of key-value pairs
        """

    def check(self):
        """ check the correctness of input parameters
        """

    def write(self):
        """ write the parameters to the config file: atom.config.in
        """

Examples

# import this module
from u_atomic import *

# create an instance
p = p_atomic_solver()

# setup the parameters
p.setp(ibasis = 2, Uv = 2.0)
p.setp(icu = 30) # invalid parameter
p.setp(icu = 1)
p.setp()

# verify the parameters
p.check()

# generate the atom.config.in file
p.write()

# destroy the instance
del p

$ python u_atomic.py

Comment

N/A