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Diffstat (limited to 'science/py-spglib/files/quick-test.py')
-rw-r--r-- | science/py-spglib/files/quick-test.py | 39 |
1 files changed, 0 insertions, 39 deletions
diff --git a/science/py-spglib/files/quick-test.py b/science/py-spglib/files/quick-test.py deleted file mode 100644 index c73b1e342b42..000000000000 --- a/science/py-spglib/files/quick-test.py +++ /dev/null @@ -1,39 +0,0 @@ -import numpy as np -import spglib - -lattice = np.array([[0.0, 0.5, 0.5], - [0.5, 0.0, 0.5], - [0.5, 0.5, 0.0]]) * 5.4 -positions = [[0.875, 0.875, 0.875], - [0.125, 0.125, 0.125]] -numbers= [1,] * 2 -cell = (lattice, positions, numbers) -print(spglib.get_spacegroup(cell, symprec=1e-5)) -mesh = [8, 8, 8] - -# -# Gamma centre mesh -# -mapping, grid = spglib.get_ir_reciprocal_mesh(mesh, cell, is_shift=[0, 0, 0]) - -# All k-points and mapping to ir-grid points -for i, (ir_gp_id, gp) in enumerate(zip(mapping, grid)): - print("%3d ->%3d %s" % (i, ir_gp_id, gp.astype(float) / mesh)) - -# Irreducible k-points -print("Number of ir-kpoints: %d" % len(np.unique(mapping))) -print(grid[np.unique(mapping)] / np.array(mesh, dtype=float)) - -# -# With shift -# -mapping, grid = spglib.get_ir_reciprocal_mesh(mesh, cell, is_shift=[1, 1, 1]) - -# All k-points and mapping to ir-grid points -for i, (ir_gp_id, gp) in enumerate(zip(mapping, grid)): - print("%3d ->%3d %s" % (i, ir_gp_id, (gp + [0.5, 0.5, 0.5]) / mesh)) - -# Irreducible k-points -print("Number of ir-kpoints: %d" % len(np.unique(mapping))) -print((grid[np.unique(mapping)] + [0.5, 0.5, 0.5]) / mesh) - |