
import pylibxc
import pytest
from pylibxc.example_densities import test_data


def test_gga_k_ghds10_N_restr_1_zk():
    # Prepare the input
    inp = test_data["N_restr"]

    # Get the functional
    feval = pylibxc.LibXCFunctional("gga_k_ghds10", 1)
    if not feval._have_exc:
        pytest.skip("build lacks the derivative order for zk")

    # Evaluate only up to the tested field's derivative order. Computing higher
    # orders than this test checks is wasteful and can trip a latent bug in an
    # order the test does not exercise (e.g. an fxc segfault under a vrho test).
    out = feval.compute(inp, do_exc=feval._have_exc, do_vxc=False, do_fxc=False, do_kxc=False, do_lxc=False)
    ns = pylibxc.array_backend.array_namespace(out["zk"])
    tgt = out["zk"].flatten()
    ref_tgt = ns.full_like(tgt, ns.asarray([1.174841423496529e+02, 1.137782470556376e+02, 1.087061503242757e+02, 1.019131758513287e+02, 9.309343909071842e+01, 8.213709423356039e+01, 6.934836049640654e+01, 5.564587881157007e+01, 4.244910484337989e+01, 3.043971737634689e+01, 1.599041359862382e+01, 3.971294197266109e+00, 2.769639593827108e+00, 2.385027857936523e+00, 1.795548717220067e+00, 1.193577446294317e+00, 6.235716363526058e-01, -1.684217378054301e-02, -8.332739672172566e-01, -1.938787587722270e+00]))
    error = ns.max(ns.abs(tgt-ref_tgt))/(1.0+ns.max(ns.asarray([ns.abs(tgt), ns.abs(ref_tgt)])))
    assert error < 5e-08


def test_gga_k_ghds10_N_restr_1_vrho():
    # Prepare the input
    inp = test_data["N_restr"]

    # Get the functional
    feval = pylibxc.LibXCFunctional("gga_k_ghds10", 1)
    if not feval._have_vxc:
        pytest.skip("build lacks the derivative order for vrho")

    # Evaluate only up to the tested field's derivative order. Computing higher
    # orders than this test checks is wasteful and can trip a latent bug in an
    # order the test does not exercise (e.g. an fxc segfault under a vrho test).
    out = feval.compute(inp, do_exc=feval._have_exc, do_vxc=feval._have_vxc, do_fxc=False, do_kxc=False, do_lxc=False)
    ns = pylibxc.array_backend.array_namespace(out["vrho"])
    tgt = out["vrho"].flatten()
    ref_tgt = ns.full_like(tgt, ns.asarray([1.296750343261158e+02, 1.236323290115284e+02, 1.153755476651171e+02, 1.043434529085036e+02, 9.006864141185540e+01, 7.242568772058317e+01, 5.200131888212616e+01, 3.048109298312933e+01, 1.082034765968038e+01, -2.673347546344981e+00, -3.130070048588590e+00, 3.638655894812785e+00, 3.377343762311826e+00, 2.050584653540923e+00, 7.892752994360518e-01, -4.903806980018212e-02, -6.027577194211804e-01, -1.144556728757643e+00, -1.875763186792662e+00, -2.924250916187248e+00]))
    error = ns.max(ns.abs(tgt-ref_tgt))/(1.0+ns.max(ns.asarray([ns.abs(tgt), ns.abs(ref_tgt)])))
    assert error < 5e-05


def test_gga_k_ghds10_N_restr_1_vsigma():
    # Prepare the input
    inp = test_data["N_restr"]

    # Get the functional
    feval = pylibxc.LibXCFunctional("gga_k_ghds10", 1)
    if not feval._have_vxc:
        pytest.skip("build lacks the derivative order for vsigma")

    # Evaluate only up to the tested field's derivative order. Computing higher
    # orders than this test checks is wasteful and can trip a latent bug in an
    # order the test does not exercise (e.g. an fxc segfault under a vrho test).
    out = feval.compute(inp, do_exc=feval._have_exc, do_vxc=feval._have_vxc, do_fxc=False, do_kxc=False, do_lxc=False)
    ns = pylibxc.array_backend.array_namespace(out["vsigma"])
    tgt = out["vsigma"].flatten()
    ref_tgt = ns.full_like(tgt, ns.asarray([6.979860371331102e-04, 7.420521594677619e-04, 8.102765668477127e-04, 9.193529745549600e-04, 1.101974829551973e-03, 1.428641662845022e-03, 2.071060456909956e-03, 3.517511392914923e-03, 7.457495511130772e-03, 2.120538998491845e-02, 7.780531075428020e-02, 2.018300930260324e-01, 3.040073148394251e-01, 5.852295408902189e-01, 1.865715560099157e+00, 1.073765968719709e+01, 1.272848426857502e+02, 3.883781956864946e+03, 4.376504016110850e+05, 3.237673133752216e+08]))
    error = ns.max(ns.abs(tgt-ref_tgt))/(1.0+ns.max(ns.asarray([ns.abs(tgt), ns.abs(ref_tgt)])))
    assert error < 5e-05


def test_gga_k_ghds10_N_restr_1_v2rho2():
    # Prepare the input
    inp = test_data["N_restr"]

    # Get the functional
    feval = pylibxc.LibXCFunctional("gga_k_ghds10", 1)
    if not feval._have_fxc:
        pytest.skip("build lacks the derivative order for v2rho2")

    # Evaluate only up to the tested field's derivative order. Computing higher
    # orders than this test checks is wasteful and can trip a latent bug in an
    # order the test does not exercise (e.g. an fxc segfault under a vrho test).
    out = feval.compute(inp, do_exc=feval._have_exc, do_vxc=feval._have_vxc, do_fxc=feval._have_fxc, do_kxc=False, do_lxc=False)
    ns = pylibxc.array_backend.array_namespace(out["v2rho2"])
    tgt = out["v2rho2"].flatten()
    ref_tgt = ns.full_like(tgt, ns.asarray([8.393239030521439e-01, 8.676832340690025e-01, 9.106254862190297e-01, 9.771901867327037e-01, 1.084007659515591e+00, 1.264505239385074e+00, 1.594104173307878e+00, 2.269895088120072e+00, 3.900948828219841e+00, 8.498399231552451e+00, 1.646257095819609e+01, 7.051780064898536e+00, 6.179302457262351e+00, 1.163130569641316e+01, 3.245290566543830e+01, 1.572683696388389e+02, 1.632057274509368e+03, 4.532775305136908e+04, 4.792133941846129e+06, 3.396878677616155e+09]))
    error = ns.max(ns.abs(tgt-ref_tgt))/(1.0+ns.max(ns.asarray([ns.abs(tgt), ns.abs(ref_tgt)])))
    assert error < 5e-05


def test_gga_k_ghds10_N_restr_1_v2rhosigma():
    # Prepare the input
    inp = test_data["N_restr"]

    # Get the functional
    feval = pylibxc.LibXCFunctional("gga_k_ghds10", 1)
    if not feval._have_fxc:
        pytest.skip("build lacks the derivative order for v2rhosigma")

    # Evaluate only up to the tested field's derivative order. Computing higher
    # orders than this test checks is wasteful and can trip a latent bug in an
    # order the test does not exercise (e.g. an fxc segfault under a vrho test).
    out = feval.compute(inp, do_exc=feval._have_exc, do_vxc=feval._have_vxc, do_fxc=feval._have_fxc, do_kxc=False, do_lxc=False)
    ns = pylibxc.array_backend.array_namespace(out["v2rhosigma"])
    tgt = out["v2rhosigma"].flatten()
    ref_tgt = ns.full_like(tgt, ns.asarray([-3.897476064262268e-06, -4.405131258966150e-06, -5.252384918260128e-06, -6.761679134584423e-06, -9.714788199728793e-06, -1.632813600653271e-05, -3.431433132940861e-05, -9.898309119429025e-05, -4.449139143882849e-04, -3.597348515299836e-03, -4.842933105256088e-02, -3.258830916071753e-01, -7.393635798070185e-01, -2.739948924244612e+00, -2.784715640956890e+01, -9.223786844644601e+02, -1.296114494202894e+05, -1.206700983077577e+08, -1.532302992242752e+12, -8.386021856816717e+17]))
    error = ns.max(ns.abs(tgt-ref_tgt))/(1.0+ns.max(ns.asarray([ns.abs(tgt), ns.abs(ref_tgt)])))
    assert error < 5e-05


def test_gga_k_ghds10_N_restr_1_v2sigma2():
    # Prepare the input
    inp = test_data["N_restr"]

    # Get the functional
    feval = pylibxc.LibXCFunctional("gga_k_ghds10", 1)
    if not feval._have_fxc:
        pytest.skip("build lacks the derivative order for v2sigma2")

    # Evaluate only up to the tested field's derivative order. Computing higher
    # orders than this test checks is wasteful and can trip a latent bug in an
    # order the test does not exercise (e.g. an fxc segfault under a vrho test).
    out = feval.compute(inp, do_exc=feval._have_exc, do_vxc=feval._have_vxc, do_fxc=feval._have_fxc, do_kxc=False, do_lxc=False)
    ns = pylibxc.array_backend.array_namespace(out["v2sigma2"])
    tgt = out["v2sigma2"].flatten()
    ref_tgt = ns.full_like(tgt, ns.asarray([0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00]))
    error = ns.max(ns.abs(tgt-ref_tgt))/(1.0+ns.max(ns.asarray([ns.abs(tgt), ns.abs(ref_tgt)])))
    assert error < 5e-05
