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"""
Tests the LibXCFunctional class.
"""
import pytest
import numpy as np
import ctypes
import pylibxc
compute_test_dim = 5
np.random.seed(0)
def _dict_array_comp(test, ref, keys):
for key in keys:
tmp = np.testing.assert_allclose(test[key], ref[key])
# print(key, np.allclose(test[key], ref[key]), np.linalg.norm(test[key] - ref[key]))
return True
_size_tuples = {"unpolarized": (1, 1, 1, 1), "polarized": (2, 3, 2, 2)}
def test_libxc_functional_build():
pylibxc.LibXCFunctional(1, 1)
pylibxc.LibXCFunctional(1, 2)
pylibxc.LibXCFunctional("XC_LDA_C_VWN", "polarized")
pylibxc.LibXCFunctional("lda_c_vwn", "unpolarized")
# Check functional edge cases
with pytest.raises(KeyError):
pylibxc.LibXCFunctional("something", 1)
with pytest.raises(KeyError):
pylibxc.LibXCFunctional(5000, 1)
# Check spin edge cases
with pytest.raises(KeyError):
pylibxc.LibXCFunctional("lda_c_vwn", 10)
with pytest.raises(KeyError):
pylibxc.LibXCFunctional("lda_c_vwn", "something")
def test_libxc_functional_info():
func = pylibxc.LibXCFunctional(1, 1)
assert func.get_number() == 1
assert func.get_kind() == 0
assert func.get_name() == "Slater exchange"
assert func.get_family() == 1
# XC_FLAGS_3D + [HAVE_EXC | HAVE_VXC | HAVE_FXC | HAVE_KXC]
assert func.get_flags() in [129, 131, 135, 143, 159]
assert len(func.get_bibtex()) == 2
assert len(func.get_references()) == 2
assert len(func.get_doi()) == 2
func = pylibxc.LibXCFunctional("XC_HYB_MGGA_XC_WB97M_V", 1)
assert func.get_number() == 531
assert func.get_kind() == 2
assert func.get_name() == "wB97M-V exchange-correlation functional"
assert func.get_family() == 64
# XC_FLAGS_3D + XC_FLAGS_HYB_CAM + XC_FLAGS_VV10 + [HAVE_EXC | HAVE_VXC | HAVE_FXC | HAVE_KXC]
assert func.get_flags() in [1409, 1411, 1415, 1423, 1439]
assert len(func.get_bibtex()) == 1
assert len(func.get_references()) == 1
assert len(func.get_doi()) == 1
def test_ext_params():
func = pylibxc.LibXCFunctional(1, 1)
assert 0 == len(func.get_ext_param_descriptions())
assert 0 == len(func.get_ext_param_default_values())
func.set_dens_threshold(1.e-16)
func.set_dens_threshold(5)
with pytest.raises(ValueError):
func.set_ext_params([])
func = pylibxc.LibXCFunctional("XC_HYB_GGA_XC_HSE06", 1)
assert 3 == len(func.get_ext_param_descriptions())
assert 3 == len(func.get_ext_param_default_values())
assert all("param" in x for x in func.get_ext_param_descriptions())
func.set_dens_threshold(1.e-16)
func.set_dens_threshold(5)
# Segfaults, need to check it out
func.set_ext_params([5, 3, 3])
with pytest.raises(ValueError):
func.set_ext_params([5, 3])
with pytest.raises(ValueError):
func.set_dens_threshold(-1)
@pytest.mark.parametrize("polar", [("unpolarized"), ("polarized")])
def test_lda_compute(polar):
# Build input
ndim = _size_tuples[polar]
inp = {}
inp["rho"] = np.random.random((compute_test_dim * ndim[0]))
func = pylibxc.LibXCFunctional("lda_c_vwn", polar)
# Check capabilities
do_l = func._have_lxc
do_k = func._have_kxc
do_f = func._have_fxc
do_v = func._have_vxc
do_e = func._have_exc
# Compute
ret_full = func.compute(inp, do_exc=do_e, do_vxc=do_v, do_fxc=do_f, do_kxc=do_k, do_lxc=do_l)
ret_ev = func.compute(inp, do_exc=do_e, do_vxc=do_v, do_fxc=False, do_kxc=False, do_lxc=False)
ret_e = func.compute(inp, do_exc=do_e, do_vxc=False, do_fxc=False, do_kxc=False, do_lxc=False)
ret_v = func.compute(inp, do_exc=False, do_vxc=do_v, do_fxc=False, do_kxc=False, do_lxc=False)
ret_f = func.compute(inp, do_exc=False, do_vxc=False, do_fxc=do_f, do_kxc=False, do_lxc=False)
ret_k = func.compute(inp, do_exc=False, do_vxc=False, do_fxc=False, do_kxc=do_k, do_lxc=False)
ret_l = func.compute(inp, do_exc=False, do_vxc=False, do_fxc=False, do_kxc=False, do_lxc=do_l)
# Test consistency
if do_e:
assert ret_full["zk"].size == compute_test_dim
if do_v:
assert ret_full["vrho"].size == compute_test_dim * ndim[0]
if do_e:
assert np.allclose(ret_full["zk"], ret_ev["zk"])
if do_v:
assert np.allclose(ret_full["vrho"], ret_ev["vrho"])
if do_e:
assert np.allclose(ret_full["zk"], ret_e["zk"])
if do_v:
assert np.allclose(ret_full["vrho"], ret_v["vrho"])
if do_f:
assert np.allclose(ret_full["v2rho2"], ret_f["v2rho2"])
if do_k:
assert np.allclose(ret_full["v3rho3"], ret_k["v3rho3"])
if do_l:
assert np.allclose(ret_full["v4rho4"], ret_l["v4rho4"])
@pytest.mark.parametrize("polar", [("unpolarized"), ("polarized")])
def test_gga_compute(polar):
# Build input
ndim = _size_tuples[polar]
inp = {}
inp["rho"] = np.random.random((compute_test_dim * ndim[0]))
inp["sigma"] = np.random.random((compute_test_dim * ndim[1]))
# Compute
func = pylibxc.LibXCFunctional("gga_c_pbe", polar)
# Check capabilities
do_l = func._have_lxc
do_k = func._have_kxc
do_f = func._have_fxc
do_v = func._have_vxc
do_e = func._have_exc
# Compute
ret_full = func.compute(inp, do_exc=do_e, do_vxc=do_v, do_fxc=do_f, do_kxc=do_k, do_lxc=do_l)
ret_ev = func.compute(inp, do_exc=do_e, do_vxc=do_v, do_fxc=False, do_kxc=False, do_lxc=False)
ret_e = func.compute(inp, do_exc=do_e, do_vxc=False, do_fxc=False, do_kxc=False, do_lxc=False)
ret_v = func.compute(inp, do_exc=False, do_vxc=do_v, do_fxc=False, do_kxc=False, do_lxc=False)
ret_f = func.compute(inp, do_exc=False, do_vxc=False, do_fxc=do_f, do_kxc=False, do_lxc=False)
ret_k = func.compute(inp, do_exc=False, do_vxc=False, do_fxc=False, do_kxc=do_k, do_lxc=False)
ret_l = func.compute(inp, do_exc=False, do_vxc=False, do_fxc=False, do_kxc=False, do_lxc=do_l)
# Test consistency
if do_e:
assert ret_full["zk"].size == compute_test_dim
if do_v:
assert ret_full["vrho"].size == compute_test_dim * ndim[0]
assert ret_full["vsigma"].size == compute_test_dim * ndim[1]
if do_e and do_v:
assert _dict_array_comp(ret_full, ret_ev, ["zk", "vrho", "vsigma"])
if do_e:
assert _dict_array_comp(ret_full, ret_e, ["zk"])
if do_v:
assert _dict_array_comp(ret_full, ret_v, ["vrho", "vsigma"])
if do_f:
assert _dict_array_comp(ret_full, ret_f, ["v2rho2", "v2rhosigma", "v2sigma2"])
if do_k:
assert _dict_array_comp(ret_full, ret_k, ["v3rho3", "v3rho2sigma", "v3rhosigma2", "v3sigma3"])
if do_l:
assert _dict_array_comp(ret_full, ret_l, ["v4rho4", "v4rho3sigma", "v4rho2sigma2", "v4rhosigma3", "v4sigma4"])
@pytest.mark.parametrize("polar", [("unpolarized"), ("polarized")])
def test_mgga_compute(polar):
# Build input
ndim = _size_tuples[polar]
inp = {}
inp["rho"] = np.random.random((compute_test_dim * ndim[0]))
inp["sigma"] = np.random.random((compute_test_dim * ndim[1]))
inp["tau"] = np.random.random((compute_test_dim * ndim[3]))
# Compute
func = pylibxc.LibXCFunctional("mgga_c_tpss", polar)
# Test consistency
ret_ev = func.compute(inp, do_exc=True, do_vxc=True)
ret_e = func.compute(inp, do_exc=True, do_vxc=False)
ret_v = func.compute(inp, do_exc=False, do_vxc=True)
assert ret_ev["zk"].size == compute_test_dim
assert ret_ev["vrho"].size == compute_test_dim * ndim[0]
assert ret_ev["vsigma"].size == compute_test_dim * ndim[1]
assert _dict_array_comp(ret_ev, ret_e, ["zk"])
assert _dict_array_comp(ret_ev, ret_v, ["vrho", "vsigma", "vtau"])
@pytest.mark.parametrize("polar", [("unpolarized"), ("polarized")])
def test_mgga_lapl_compute(polar):
# Build input
ndim = _size_tuples[polar]
inp = {}
inp["rho"] = np.random.random((compute_test_dim * ndim[0]))
inp["sigma"] = np.random.random((compute_test_dim * ndim[1]))
inp["tau"] = np.random.random((compute_test_dim * ndim[3]))
inp["lapl"] = np.random.random((compute_test_dim * ndim[3]))
# Compute
func = pylibxc.LibXCFunctional("mgga_x_br89", polar)
# Test consistency
ret_ev = func.compute(inp, do_exc=True, do_vxc=True)
ret_e = func.compute(inp, do_exc=True, do_vxc=False)
ret_v = func.compute(inp, do_exc=False, do_vxc=True)
assert ret_ev["zk"].size == compute_test_dim
assert ret_ev["vrho"].size == compute_test_dim * ndim[0]
assert ret_ev["vsigma"].size == compute_test_dim * ndim[1]
assert _dict_array_comp(ret_ev, ret_e, ["zk"])
assert _dict_array_comp(ret_ev, ret_v, ["vrho", "vsigma", "vtau"])
# Test exception
del inp["lapl"]
with pytest.raises(KeyError):
func.compute(inp, do_exc=True, do_vxc=True)
@pytest.mark.parametrize("polar", [("unpolarized"), ("polarized")])
def test_deriv_flags(polar):
func = pylibxc.LibXCFunctional("mgga_c_tpss", polar)
ndim = _size_tuples[polar]
inp = {}
inp["rho"] = np.random.random((compute_test_dim * ndim[0]))
inp["sigma"] = np.random.random((compute_test_dim * ndim[1]))
inp["tau"] = np.random.random((compute_test_dim * ndim[3]))
inp["lapl"] = np.random.random((compute_test_dim * ndim[3]))
# disabled as mgga_c_tpss now has fxc
# please fix this better!
#with pytest.raises(ValueError):
# func.compute(inp, do_fxc=True)
def test_hyb_getters():
func = pylibxc.LibXCFunctional("hyb_gga_xc_b3lyp", "unpolarized")
assert pytest.approx(0.2) == func.get_hyb_exx_coef()
with pytest.raises(ValueError):
func.get_cam_coef()
with pytest.raises(ValueError):
func.get_vv10_coef()
def test_cam_getters():
func = pylibxc.LibXCFunctional("hyb_gga_xc_cam_b3lyp", "unpolarized")
with pytest.raises(ValueError):
assert pytest.approx(0.65) == func.get_hyb_exx_coef()
omega, alpha, beta = func.get_cam_coef()
assert pytest.approx(0.33) == omega
assert pytest.approx(0.65) == alpha
assert pytest.approx(-0.46) == beta
with pytest.raises(ValueError):
func.get_vv10_coef()
def test_vv10_getters():
func = pylibxc.LibXCFunctional("gga_xc_vv10", "unpolarized")
b, C = func.get_vv10_coef()
assert pytest.approx(5.9) == b
assert pytest.approx(0.0093) == C
with pytest.raises(ValueError):
func.get_cam_coef()
with pytest.raises(ValueError):
func.get_hyb_exx_coef()
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