Révision 9dca524b modules/screening.py

b/modules/screening.py
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    """
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    from copy import deepcopy
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    slab_ads_list = []
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    # Rotation over bond angle # TODO Check sampling
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    for alpha in np.arange(90, 180, 90 / min(num_pts, 2)):
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    # Rotation over bond angle
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    for alpha in np.arange(90, 180+1, 90 / max(1, num_pts-1))[:num_pts]:
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        # Rotation over surf-adsorbate dihedral angle
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        for beta in np.arange(0, max_hel, max_hel / num_pts):
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            # Rotation over adsorbate bond dihedral angle
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            for gamma in np.arange(0, 360, 360 / num_pts):
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            for gamma in np.arange(90, 270+1, 180/max(1, num_pts-1))[:num_pts]:
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                # Avoid duplicates as gamma rotation has no effect on plane
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                # angles.
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                if alpha == 180 and gamma > 90:
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                    continue
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                new_molec = deepcopy(orig_molec)
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                chemcat_rotate(new_molec, slab, ctr1_mol, ctr2_mol, ctr3_mol,
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                               ctr1_surf, ctr2_surf, norm_vect, alpha,

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