
import pylibxc
import pytest
from pylibxc.example_densities import test_data


def test_mgga_x_ft98_N_restr_1_zk():
    # Prepare the input
    inp = test_data["N_restr"]

    # Get the functional
    feval = pylibxc.LibXCFunctional("mgga_x_ft98", 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([-4.495653889413904e+00, -4.415298780226843e+00, -4.301835464043274e+00, -4.144669439244149e+00, -3.935658606423783e+00, -3.681436189708526e+00, -3.228497301946470e+00, -2.695518640810130e+00, -2.143433791330744e+00, -1.574301689572339e+00, -1.018579089240269e+00, -6.645207963192945e-01, -5.767854148812595e-01, -4.767893610633546e-01, -3.434428850180177e-01, -2.165243639045811e-01, -1.218210875716324e-01, -6.896948831709418e-02, -4.652674194971059e-02, -3.234228371291158e-02]))
    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_mgga_x_ft98_N_restr_1_vrho():
    # Prepare the input
    inp = test_data["N_restr"]

    # Get the functional
    feval = pylibxc.LibXCFunctional("mgga_x_ft98", 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([-6.490703634930957e+00, -6.333821635126064e+00, -6.084909383636666e+00, -5.691483130165733e+00, -5.061775753729052e+00, -3.879318830894764e+00, -3.335738195529506e+00, -2.852757814386278e+00, -2.197103309023666e+00, -1.510564420494612e+00, -1.111624966644551e+00, -8.246859809525732e-01, -6.894152267575007e-01, -5.437298105942688e-01, -3.556567511880243e-01, -1.614323482854597e-01, 5.284888847929874e-02, 2.707188616626326e-01, 3.241867488675506e-01, 3.284501770191897e-01]))
    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_mgga_x_ft98_N_restr_1_vsigma():
    # Prepare the input
    inp = test_data["N_restr"]

    # Get the functional
    feval = pylibxc.LibXCFunctional("mgga_x_ft98", 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([4.614364224390447e-06, 4.121609751436540e-06, 3.037734919964917e-06, 5.841071014907680e-07, -5.580079357584244e-06, -2.540916221981181e-05, -2.107365787864057e-05, -3.971135067392916e-05, -9.157769716731924e-05, -2.947785755073334e-04, -7.456743397577543e-04, -4.568127366138903e-03, -1.679445270472348e-02, -3.356540697169959e-02, -1.145183082985825e-01, -1.023495845384266e+00, -2.968380009873519e+01, -1.879081162923208e+03, -2.524080673816782e+05, -1.943069745642468e+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_mgga_x_ft98_N_restr_1_vlapl():
    # Prepare the input
    inp = test_data["N_restr"]

    # Get the functional
    feval = pylibxc.LibXCFunctional("mgga_x_ft98", 1)
    if not feval._have_vxc:
        pytest.skip("build lacks the derivative order for vlapl")

    # 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["vlapl"])
    tgt = out["vlapl"].flatten()
    ref_tgt = ns.full_like(tgt, ns.asarray([-1.535935634208036e-05, -2.966295620257432e-05, -5.554848641183236e-05, -1.010929307599848e-04, -1.839608035230098e-04, -2.348229750692648e-04, 1.685177269421274e-03, 1.160644588558815e-03, 1.036103760963173e-03, 1.119698199448265e-03, 2.498467709177821e-04, -1.335379672417767e-04, 5.920477976358333e-03, 4.211919995935043e-03, 4.192043808442711e-03, 9.642593367377737e-03, 3.106159760628247e-02, 6.600750513939760e-02, 7.699759745317288e-02, 7.858777784419724e-02]))
    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_mgga_x_ft98_N_restr_1_vtau():
    # Prepare the input
    inp = test_data["N_restr"]

    # Get the functional
    feval = pylibxc.LibXCFunctional("mgga_x_ft98", 1)
    if not feval._have_vxc:
        pytest.skip("build lacks the derivative order for vtau")

    # 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["vtau"])
    tgt = out["vtau"].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


def test_mgga_x_ft98_N_restr_1_v2rho2():
    # Prepare the input
    inp = test_data["N_restr"]

    # Get the functional
    feval = pylibxc.LibXCFunctional("mgga_x_ft98", 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([-3.699831652932743e-02, -3.570417749516286e-02, -3.210789049413445e-02, -2.444232307058893e-02, -1.341685272515665e-02, -4.256645965372004e-02, -4.594198348818655e-02, -6.424156292704188e-02, -1.185595416652659e-01, -2.992203732301029e-01, -3.895194361093822e-01, -5.364507999938343e-01, -8.427504316710622e-01, -1.520909885255796e+00, -4.553446815410219e+00, -3.922313224794750e+01, -9.882211813832905e+02, -1.885653942214574e+04, -4.282688675497981e+05, -1.820170098739314e+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_mgga_x_ft98_N_restr_1_v2rhosigma():
    # Prepare the input
    inp = test_data["N_restr"]

    # Get the functional
    feval = pylibxc.LibXCFunctional("mgga_x_ft98", 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([2.567348783762623e-07, 2.572146911084354e-07, 2.458105580303442e-07, 2.132432096327131e-07, 2.215830945759320e-07, 1.509912296917632e-06, 5.757356009510793e-07, 1.954019213837268e-06, 1.099496995548568e-05, 1.250122881226375e-04, 1.192382907709244e-03, 1.170331050649261e-02, 9.614461035513547e-02, 2.418239652273086e-01, 3.705407116861907e+00, 3.181144362629240e+02, 1.241165857504311e+05, 6.934592136295776e+07, -1.129558293409582e+11, -1.372677927343168e+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_mgga_x_ft98_N_restr_1_v2rholapl():
    # Prepare the input
    inp = test_data["N_restr"]

    # Get the functional
    feval = pylibxc.LibXCFunctional("mgga_x_ft98", 1)
    if not feval._have_fxc:
        pytest.skip("build lacks the derivative order for v2rholapl")

    # 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["v2rholapl"])
    tgt = out["v2rholapl"].flatten()
    ref_tgt = ns.full_like(tgt, ns.asarray([-2.288243784244624e-07, -2.294696870770341e-07, 3.543727821598965e-07, 3.629398398153693e-06, 1.903157660794064e-05, 9.270206491186144e-05, -5.136278642977350e-05, -8.120137426118145e-05, -1.956726215899108e-04, -7.529730778795018e-04, -2.154893273161723e-03, -1.611420168692009e-03, -4.309362293705093e-03, -5.497550401403883e-02, -2.498651063831405e-01, -3.745139881290513e+00, -1.150834270303658e+02, -1.276660774609543e+03, 1.738999430144874e+05, 1.600434673260894e+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_mgga_x_ft98_N_restr_1_v2rhotau():
    # Prepare the input
    inp = test_data["N_restr"]

    # Get the functional
    feval = pylibxc.LibXCFunctional("mgga_x_ft98", 1)
    if not feval._have_fxc:
        pytest.skip("build lacks the derivative order for v2rhotau")

    # 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["v2rhotau"])
    tgt = out["v2rhotau"].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


def test_mgga_x_ft98_N_restr_1_v2sigma2():
    # Prepare the input
    inp = test_data["N_restr"]

    # Get the functional
    feval = pylibxc.LibXCFunctional("mgga_x_ft98", 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([-3.125066778862261e-12, -3.390143193253864e-12, -3.728293297599250e-12, -4.247499532933999e-12, -6.743580690564088e-12, -3.757658831166182e-11, -4.094270213242509e-12, -1.896972100253766e-11, -6.971231031770539e-10, -4.766664217504040e-08, -6.329218161044401e-06, -4.883635060022903e-04, -2.316659732697775e-02, -9.576334789158862e-03, -2.874809641234408e+00, -2.368963844733585e+03, -1.382333862894276e+07, -1.514099996512554e+11, 4.103498045280863e+17, 2.193098097183891e+26]))
    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_mgga_x_ft98_N_restr_1_v2sigmalapl():
    # Prepare the input
    inp = test_data["N_restr"]

    # Get the functional
    feval = pylibxc.LibXCFunctional("mgga_x_ft98", 1)
    if not feval._have_fxc:
        pytest.skip("build lacks the derivative order for v2sigmalapl")

    # 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["v2sigmalapl"])
    tgt = out["v2sigmalapl"].flatten()
    ref_tgt = ns.full_like(tgt, ns.asarray([-3.728002527184498e-14, -2.332460818978843e-12, -1.346854755603675e-11, -6.412331667571668e-11, -3.132572134240621e-10, -1.289706343375506e-09, -6.905587468694901e-11, 3.181811878485761e-09, 2.893005443866582e-08, 4.673448669967140e-07, 1.345137826619284e-05, 1.276091348371194e-04, -3.555285177509652e-03, 1.669509207297019e-02, 3.534431209054135e-01, 3.646176353206511e+01, 1.675848470143964e+04, 1.060275036945274e+07, -3.073613715301610e+10, -3.286598589687653e+16]))
    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_mgga_x_ft98_N_restr_1_v2sigmatau():
    # Prepare the input
    inp = test_data["N_restr"]

    # Get the functional
    feval = pylibxc.LibXCFunctional("mgga_x_ft98", 1)
    if not feval._have_fxc:
        pytest.skip("build lacks the derivative order for v2sigmatau")

    # 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["v2sigmatau"])
    tgt = out["v2sigmatau"].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


def test_mgga_x_ft98_N_restr_1_v2lapl2():
    # Prepare the input
    inp = test_data["N_restr"]

    # Get the functional
    feval = pylibxc.LibXCFunctional("mgga_x_ft98", 1)
    if not feval._have_fxc:
        pytest.skip("build lacks the derivative order for v2lapl2")

    # 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["v2lapl2"])
    tgt = out["v2lapl2"].flatten()
    ref_tgt = ns.full_like(tgt, ns.asarray([-6.030413483743107e-11, -1.694932213101286e-10, -4.393153116408483e-10, -9.063961935738297e-10, 3.741400840081998e-10, 8.143197604056706e-08, -2.242139380706341e-07, -3.539825289401719e-07, -8.643048994856848e-07, -3.667047547588004e-06, -2.199104937793214e-05, 2.814421064952293e-06, -1.561452279336722e-03, -8.877034065476621e-03, -3.178367472220616e-02, -5.042711231825310e-01, -1.990816341863896e+01, -5.760369323909606e+02, -2.147920449142407e+04, -1.040125640945077e+07]))
    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_mgga_x_ft98_N_restr_1_v2lapltau():
    # Prepare the input
    inp = test_data["N_restr"]

    # Get the functional
    feval = pylibxc.LibXCFunctional("mgga_x_ft98", 1)
    if not feval._have_fxc:
        pytest.skip("build lacks the derivative order for v2lapltau")

    # 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["v2lapltau"])
    tgt = out["v2lapltau"].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


def test_mgga_x_ft98_N_restr_1_v2tau2():
    # Prepare the input
    inp = test_data["N_restr"]

    # Get the functional
    feval = pylibxc.LibXCFunctional("mgga_x_ft98", 1)
    if not feval._have_fxc:
        pytest.skip("build lacks the derivative order for v2tau2")

    # 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["v2tau2"])
    tgt = out["v2tau2"].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
