#!/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)
#
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)