mirror of https://github.com/TREX-CoE/irpjast.git
61 lines
1.5 KiB
Python
Executable File
61 lines
1.5 KiB
Python
Executable File
#!/usr/bin/env python
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import numpy as np
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import sys, getopt
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from jastlib import getCoefList, get_sphere_distribution, generateElsAroundPoints
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def main(argv):
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Natom = 2
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Ratio = 5
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inputfile = ''
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outputfile = ''
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try:
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opts, args = getopt.getopt(argv,"ha:r:",["atom=","ratio="])
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except getopt.GetoptError:
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print('test.py -a <natoms> -r <ratio>')
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sys.exit(2)
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for opt, arg in opts:
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if opt == '-h':
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print('test.py -a <inputfile> -r <outputfile>')
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sys.exit()
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elif opt in ("-a", "--atom"):
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Natom = int(arg)
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elif opt in ("-r", "--ratio"):
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Ratio = int(arg)
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Nelec = Ratio
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Nord = 5
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L1 = 20.0
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n = Natom # number of points
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dmin = 0.1 # min dist between points
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Ls = np.array([L1,L1,L1]) # lengths of the box
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shift = -10.0
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kappa = 2.0
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filename_atom = "geometry.txt"
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filename_coeffsa = "jast_coeffs.txt"
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(coeffsa, coeffsb, coeffsc) = getCoefList(Nord,n)
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coeffsall = np.concatenate((coeffsa,coeffsb,coeffsc))
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atomList,_,_ = get_sphere_distribution(n, dmin, Ls, maxiter=1e4, allow_wall=True)
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L1 = 15.0
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n = Nelec # number of points
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dmin = 0.1 # min dist between points
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Ls = np.array([L1,L1,L1]) # lengths of the box
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shift = -10.0
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kappa = 2.0
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filename_elec = "elec_coord.txt"
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rlist = generateElsAroundPoints(n,atomList,dmin)
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# Save file
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np.savetxt(filename_elec,rlist)
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np.savetxt(filename_atom,atomList)
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np.savetxt(filename_coeffsa,coeffsall)
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if __name__ == "__main__":
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main(sys.argv[1:])
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