Esempi in Python per GetrAndgFactor

Esempio n. 1

#!/usr/bin/python

import time
from subprocess import call
from os import system
import os
import decimal
import numpy as np
from numpy import *
import support
import sys
import argparse

dipolemoment = 1.86
Rpt = 10.05
molecule = "HF"
support.GetrAndgFactor(molecule, Rpt, dipolemoment)
support.GetPreFactDDPot(molecule, Rpt, dipolemoment)

Esempio n. 2

#
Rpt = args.Rpt
dipolemoment = args.DipoleMoment

if (variableName == "tau"):
    beta = args.param
    parameter = beta
    variable = parameter / (args.bead)

if (variableName == "beta"):
    tau = args.param
    parameter = tau
    variable = parameter * (args.bead)

srcCodePath = "/home/tapas/DipoleChain.jl-master/examples/"
Units = support.GetUnitConverter()
BConstant = support.GetBconst(molecule_rot)  # in wavenumber
BConstantK = BConstant * Units.CMRECIP2KL
################################################################################
RFactorList = support.GetrAndgFactor(molecule_rot, Rpt, dipolemoment)
RFactor = RFactorList[0]
variable = variable * BConstantK
if not args.LTmax:
    commandRun = "julia " + srcCodePath + "pair_density.jl -R " + str(
        RFactor) + " --l-max " + str(args.Lmax) + " --tau " + str(variable)
else:
    commandRun = "julia " + srcCodePath + "pair_density.jl -R " + str(
        RFactor) + " --l-max " + str(args.Lmax) + " --l-total-max " + str(
            args.LTmax) + " --tau " + str(variable)
system(commandRun)