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"""Tests for ABACUS calculater interface."""
import os
import numpy as np
from phonopy.interface.abacus import read_abacus, read_abacus_output
from phonopy.interface.phonopy_yaml import read_cell_yaml
from phonopy.structure import cells
data_dir = os.path.dirname(os.path.abspath(__file__))
def test_read_abacus_nomag():
"""Test of read_ABACUS."""
cell, pps, orbitals, abfs = read_abacus(os.path.join(data_dir, "NaCl-abacus.stru"))
filename = os.path.join(data_dir, "NaCl-abinit-pwscf.yaml")
cell_ref = read_cell_yaml(filename)
# assert (np.abs(cell.cell - cell_ref.cell) < 1e-5).all()
assert cells.isclose(cell, cell_ref)
diff_pos = cell.scaled_positions - cell_ref.scaled_positions
diff_pos -= np.rint(diff_pos)
assert (np.abs(diff_pos) < 1e-5).all()
for s, s_r in zip(cell.symbols, cell_ref.symbols):
assert s == s_r
assert pps["Na"] == "Na_ONCV_PBE-1.0.upf"
assert pps["Cl"] == "Cl_ONCV_PBE-1.0.upf"
assert orbitals["Na"] == "Na_gga_9au_100Ry_4s2p1d.orb"
assert orbitals["Cl"] == "Cl_gga_8au_100Ry_2s2p1d.orb"
def test_read_abacus_mag():
"""Test of read_ABACUS with magnetic moments."""
cell, pps, orbitals, abfs = read_abacus(
os.path.join(data_dir, "NaCl-abacus-mag.stru")
)
filename = os.path.join(data_dir, "NaCl-abacus-mag.yaml")
cell_ref = read_cell_yaml(filename)
# assert (np.abs(cell.cell - cell_ref.cell) < 1e-5).all()
assert cells.isclose(cell, cell_ref)
diff_pos = cell.scaled_positions - cell_ref.scaled_positions
diff_pos -= np.rint(diff_pos)
assert (np.abs(diff_pos) < 1e-5).all()
for s, s_r in zip(cell.symbols, cell_ref.symbols):
assert s == s_r
assert pps["Na"] == "Na_ONCV_PBE-1.0.upf"
assert pps["Cl"] == "Cl_ONCV_PBE-1.0.upf"
assert orbitals["Na"] == "Na_gga_9au_100Ry_4s2p1d.orb"
assert orbitals["Cl"] == "Cl_gga_8au_100Ry_2s2p1d.orb"
diff_mag = cell_ref.magnetic_moments - np.array([1] * 4 + [2] * 4)
assert (np.abs(diff_mag) < 1e-5).all()
def test_read_abacus_mag_noncolin():
"""Test of read_ABACUS with magnetic moments."""
cell, pps, orbitals, abfs = read_abacus(
os.path.join(data_dir, "NaCl-abacus-mag-noncolin.stru")
)
filename = os.path.join(data_dir, "NaCl-abacus-mag-noncolin.yaml")
cell_ref = read_cell_yaml(filename)
# assert (np.abs(cell.cell - cell_ref.cell) < 1e-5).all()
assert cells.isclose(cell, cell_ref)
diff_pos = cell.scaled_positions - cell_ref.scaled_positions
diff_pos -= np.rint(diff_pos)
assert (np.abs(diff_pos) < 1e-5).all()
for s, s_r in zip(cell.symbols, cell_ref.symbols):
assert s == s_r
assert pps["Na"] == "Na_ONCV_PBE-1.0.upf"
assert pps["Cl"] == "Cl_ONCV_PBE-1.0.upf"
assert orbitals["Na"] == "Na_gga_9au_100Ry_4s2p1d.orb"
assert orbitals["Cl"] == "Cl_gga_8au_100Ry_2s2p1d.orb"
diff_mag = cell_ref.magnetic_moments - cell.magnetic_moments
assert (np.abs(diff_mag) < 1e-5).all()
def test_read_abacus_output():
"""Test of read abacus output."""
force = read_abacus_output(os.path.join(data_dir, "NaCl-abacus.out"))
assert force.mean() < 1e-10
assert force[0][0] + 1.85537138e-02 < 1e-5
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