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irpjast/generateData.py

61 lines
1.5 KiB
Python
Executable File

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