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import argparse
import numpy as np
from schroedinger import (
Config, potential_interp, build_potential, solve_schroedinger
)
def save_wavefuncs(filename, x, v):
wavefuncs = np.zeros((x.shape[0], v.shape[1] + 1))
wavefuncs[:, 0] = x
for i in range(v.shape[1]):
wavefuncs[:, 1 + i] = v[:, i]
np.savetxt(filename, wavefuncs)
def save_expvalues(filename, x, v):
n = v.shape[1]
delta = np.abs(x[1] - x[0])
expvalues = np.zeros((n, 2))
for i in range(n):
exp_x = delta * np.sum(v[:, i] * x * v[:, i])
exp_xsq = delta * np.sum(v[:, i] * x**2 * v[:, i])
expvalues[i, 0] = exp_x
expvalues[i, 1] = np.sqrt(exp_xsq - exp_x ** 2)
np.savetxt(filename, expvalues)
def main():
parser = argparse.ArgumentParser(
prog='schrodinger_solve',
description='a',
epilog='a')
parser.add_argument('filename')
args = parser.parse_args()
conf = Config(args.filename)
potential, delta = build_potential(conf)
np.savetxt('potential.dat', potential)
e, v = solve_schroedinger(conf.mass, potential[:, 1], delta, conf.eig_interval)
np.savetxt('energies.dat', e)
save_wavefuncs('wavefuncs.dat', potential[:, 0], v)
save_expvalues('expvalues.dat', potential[:, 0], v)
if __name__ == '__main__':
main()
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