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Wrote some comment

This commit is contained in:
Atsushi Togo 2019-11-25 17:06:58 +09:00
parent 30a5c44130
commit ed60203056
1 changed files with 11 additions and 0 deletions
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11
scripts/phonopy-qha
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@ -121,6 +121,17 @@ def main(args):
print("Parameters: %f %f %f %f" % tuple(parameters)) print("Parameters: %f %f %f %f" % tuple(parameters))
if args.is_graph_plot: if args.is_graph_plot:
bulk_modulus.plot_bulk_modulus().show() bulk_modulus.plot_bulk_modulus().show()
# These lines commented out are to print E-V points on the curve fitted.
# def eos(v):
# params = bulk_modulus._bulk_modulus.get_parameters()
# _eos = bulk_modulus._bulk_modulus.get_eos()
# return _eos(v, *params)
# print("E-V values")
# for v in volumes:
# print(v, eos(v))
sys.exit(0) sys.exit(0)
######################## ########################