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import sys
import argparse
from pathlib import Path
import numpy as np
from numpy.typing import NDArray
from schroedinger import (
Config, potential_interp, build_potential, solve_schroedinger
)
DESCRIPTION='Solve time independent Schrödinger\'s equation for a given system.'
def save_wavefuncs(
filename: Path,
x: NDArray[np.float64],
v: NDArray[np.float64]
) -> None:
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: Path,
x: NDArray[np.float64],
v: NDArray[np.float64]
) -> None:
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() -> None:
parser = argparse.ArgumentParser(
prog='schrodinger_solve',
description=DESCRIPTION,
epilog='')
parser.add_argument('filename',
help='File describing the system to solve')
parser.add_argument('-o', '--output-dir',
help='Output directory for the results')
args = parser.parse_args()
conf = Config(args.filename)
output_path = Path(args.output_dir) if args.output_dir else Path.cwd()
potential, delta = build_potential(conf)
e, v = solve_schroedinger(conf.mass, potential[:, 1], delta,
conf.eig_interval)
try:
np.savetxt(output_path / 'potential.dat', potential)
np.savetxt(output_path / 'energies.dat', e)
save_wavefuncs(output_path / 'wavefuncs.dat', potential[:, 0], v)
save_expvalues(output_path / 'expvalues.dat', potential[:, 0], v)
except FileNotFoundError:
print('Output files could not be saved.'
' Are you sure the output directory exists?')
sys.exit(1)
if __name__ == '__main__':
main()
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