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import numpy as np
import pytest
from ase.calculators.h2morse import (
De,
Etrans,
H2Morse,
H2MorseCalculator,
H2MorseExcitedStates,
H2MorseExcitedStatesAndCalculator,
H2MorseExcitedStatesCalculator,
Re,
ome,
)
from ase.vibrations import Vibrations
def test_gs_minimum(testdir):
"""Test ground state minimum distance, energy and
vibrational frequency"""
atoms = H2Morse()
assert atoms.get_distance(0, 1) == pytest.approx(Re[0], 1.e-12)
assert atoms.get_potential_energy() == -De[0]
# check ground state vibrations
vib = Vibrations(atoms)
vib.run()
assert (vib.get_frequencies().real[-1] ==
pytest.approx(ome[0], 1e-2))
def test_gs_io_overlap(testdir):
"""Test ground state IO and 'wave function' overlap"""
atoms0 = H2Morse()
calc0 = atoms0.calc
fname = 'calc0'
calc0.write(fname)
calc1 = H2MorseCalculator(fname)
for wf0, wf1 in zip(calc0.wfs, calc1.wfs):
assert wf0 == pytest.approx(wf1, 1e-5)
atoms1 = H2Morse()
ov = calc0.overlap(calc0)
# own overlap is the unity matrix
assert np.eye(4) == pytest.approx(calc0.overlap(calc0), 1e-8)
# self and other - test on unitarity
ov = calc0.overlap(atoms1.calc)
assert np.eye(4) == pytest.approx(ov.dot(ov.T), 1e-8)
def test_excited_state():
"""Test excited state transition energies"""
gsatoms = H2Morse()
Egs0 = gsatoms.get_potential_energy()
for i in range(1, 4):
exatoms = H2Morse()
exatoms[1].position[2] = Re[i] # set to potential minimum
Egs = exatoms.get_potential_energy()
exc = H2MorseExcitedStatesCalculator()
exl = exc.calculate(exatoms)
assert (exl[i - 1].energy ==
pytest.approx(Etrans[i] - Egs + Egs0, 1e-8))
def test_excited_io(testdir):
"""Check writing and reading"""
fname = 'exlist.dat'
atoms = H2Morse()
exc = H2MorseExcitedStatesCalculator()
exl1 = exc.calculate(atoms)
exl1.write(fname)
exl2 = H2MorseExcitedStates(fname)
for ex1, ex2 in zip(exl1, exl2):
assert ex1.energy == pytest.approx(ex2.energy, 1e-3)
assert ex1.mur == pytest.approx(ex2.mur, 1e-5)
assert ex1.muv == pytest.approx(ex2.muv, 1e-5)
def test_traditional(testdir):
"""Check that traditional calling works"""
atoms = H2Morse()
fname = 'exlist.dat'
exl1 = H2MorseExcitedStatesAndCalculator(atoms.calc)
exl1.write(fname)
ex1 = exl1[0]
exl2 = H2MorseExcitedStatesAndCalculator(fname, nstates=1)
ex2 = exl2[-1]
assert ex1.energy == pytest.approx(ex2.energy, 1e-3)
assert ex1.mur == pytest.approx(ex2.mur, 1e-5)
assert ex1.muv == pytest.approx(ex2.muv, 1e-5)
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