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bugfix: dos.py for sublattice #11

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bugfix: dos.py for sublattice #11

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3d09339
bugfix: dos.py for sublattice
Aug 5, 2023
e6907ad
fix: default value of sublattice
Aug 5, 2023
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9 changes: 4 additions & 5 deletions src/hwave/dos.py
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Original file line number Diff line number Diff line change
Expand Up @@ -91,10 +91,11 @@ def calc_dos(
data = np.load(os.path.join(filename))
eigenvalues = data["eigenvalue"]
Lx, Ly, Lz = input_dict["mode"]["param"]["CellShape"]
Lxsub, Lysub, Lzsub = input_dict["mode"]["param"].get("SubShape", (Lx,Ly,Lz))
norb = eigenvalues.shape[1]
if verbose:
print("Lx, Ly, Lz, norb: ", Lx, Ly, Lz, norb)
eigenvalues.reshape(Lx, Ly, Lz, norb)
print("Lxsub, Lysub, Lzsub, norb: ", Lxsub, Lysub, Lzsub, norb)

input_info_dict = input_dict["file"]["input"]["interaction"]
file_name = os.path.join(
Expand All @@ -121,7 +122,8 @@ def calc_dos(
if verbose:
print("Energy window min, max, num: ", ene_min, ene_max, ene_num)

eig = eigenvalues.reshape(Lx, Ly, Lz, norb)
eig = eigenvalues.reshape(int(Lx/Lxsub), int(Ly/Lysub), int(Lz/Lzsub), norb)

if verbose:
print("Finish calculating DOS")
wght = libtetrabz.dos(bvec, eig, ene)
Expand All @@ -132,7 +134,6 @@ def calc_dos(
def main():
import tomli
import argparse

parser = argparse.ArgumentParser(formatter_class=argparse.RawTextHelpFormatter)
parser.add_argument("input", type=str, help="input file of hwave")
parser.add_argument("-o","--output", type=str, default="dos.dat", help="DoS output")
Expand All @@ -152,10 +153,8 @@ def main():
parser.add_argument(
"-v", "--version", action="version", version=f"hwave_dos v{hwave.__version__}"
)

args = parser.parse_args()
verbose = not args.quiet

file_toml = args.input
if os.path.exists(file_toml):
if verbose:
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