def test_kgrid():
# `h` is very small, just to make all `size` entries odd
cell = np.diag([3, 4, 5]) # Angstrom
size = crys.kgrid(cell, h=0.23)
assert (np.array(size) == np.array([9, 7, 5])).all()
size = crys.kgrid(cell, h=0.23, even=True)
assert (np.array(size) == np.array([10, 8, 6])).all()
size, spacing = crys.kgrid(cell, h=0.23, fullout=True)
assert np.allclose(spacing, crys.kgrid(cell, size=size))
# big cell, assert Gamma = [1,1,1] or better
size = crys.kgrid(cell * 100, h=0.23, minpoints=2)
assert (np.array(size) == np.array([2, 2, 2])).all()
def test_kgrid():
# `h` is very small, just to make all `size` entries odd
cell = np.diag([3,4,5]) # Angstrom
size = crys.kgrid(cell, h=0.23)
assert (np.array(size) == np.array([9,7,5])).all()
size = crys.kgrid(cell, h=0.23, even=True)
assert (np.array(size) == np.array([10,8,6])).all()
size, spacing = crys.kgrid(cell, h=0.23, fullout=True)
assert np.allclose(spacing, crys.kgrid(cell, size=size))
# big cell, assert Gamma = [1,1,1] or better
size = crys.kgrid(cell*100, h=0.23, minpoints=2)
assert (np.array(size) == np.array([2,2,2])).all()
general crystal information
{bar}
reciprocal cell [1/Bohr]:
{rcell_bohr}
reciprocal cell [1/Ang]:
{rcell_ang}
relation of recip. vector lengths (a:b:c)
{rrel}
kpoint grids for some h [1/Ang] resolutions
{kpoints}
"""
cell_ang = struct.cell * Bohr/Angstrom
kpoints = ''
for h in np.arange(.2, 1, .1):
kpoints += "h = %.3f size = %s\n" \
%(h, str_arr(crys.kgrid(cell_ang, h=h), fmt='%i'))
rules = {'bar': bar,
'rcell_bohr': str_arr(rcell),
'rcell_ang': str_arr(rcell / Bohr * Angstrom),
'rrel': str_arr(norms/norms.min()),
'kpoints': kpoints,
}
print out.format(**rules)
{bar}
reciprocal cell [1/Bohr]:
{rcell_bohr}
reciprocal cell [1/Ang]:
{rcell_ang}
relation of recip. vector lengths (a:b:c)
{rrel}
kpoint grids for some h [1/Ang] resolutions
{kpoints}
"""
cell_ang = struct.cell * Bohr / Angstrom
kpoints = ''
for h in np.arange(.2, 1, .1):
kpoints += "h = %.3f size = %s\n" \
%(h, str_arr(crys.kgrid(cell_ang, h=h), fmt='%i'))
rules = {
'bar': bar,
'rcell_bohr': str_arr(rcell),
'rcell_ang': str_arr(rcell / Bohr * Angstrom),
'rrel': str_arr(norms / norms.min()),
'kpoints': kpoints,
}
print(out.format(**rules))
