@@ -310,7 +310,7 @@ def get_delta(x0: float, sigma: float, nx: int, dx: float, ismear: int = 3):
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np.array: Array of size `nx` with delta function on the desired outputgrid.
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"""
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- xgrid = np .arange (0 , nx * dx , dx )
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+ xgrid = np .linspace (0 , nx * dx , nx , endpoint = False )
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xgrid -= x0
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x_scaled = (xgrid + (dx / 2 )) / sigma
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sfun = step_func (x_scaled , ismear )
@@ -334,7 +334,7 @@ def get_step(x0, sigma, nx, dx, ismear):
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Return:
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np.array: Array of size `nx` with step function on the desired outputgrid.
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"""
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- xgrid = np .arange (0 , nx * dx , dx )
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+ xgrid = np .linspace (0 , nx * dx , nx , endpoint = False )
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xgrid -= x0
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x_scaled = (xgrid + (dx / 2 )) / sigma
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return step_func (x_scaled , ismear )
@@ -373,7 +373,7 @@ def epsilon_imag(
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"""
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norm_kweights = np .array (kweights ) / np .sum (kweights )
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- egrid = np .arange (0 , nedos * deltae , deltae )
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+ egrid = np .linspace (0 , nedos * deltae , nedos , endpoint = False )
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eigs_shifted = eigs - efermi
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# np.subtract.outer results in a matrix of shape (nband, nband)
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rspin = 3 - cder .shape [3 ]
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