Exemple #1
0
    def extract_basis_functions(self, basis_name='atompaw.sz'):
        """Create BasisFunctions object with pseudo wave functions."""
        from gpaw.basis_data import Basis, BasisFunction
        assert self.wfs.nspins == 1

        d = self.wfs.gd.r_g[0]
        ng = self.wfs.gd.N + 1
        rgd = EquidistantRadialGridDescriptor(d, ng)
        basis = Basis(self.symbol, basis_name, readxml=False, rgd=rgd)
        basis.generatorattrs = {}  # attrs of the setup maybe
        basis.generatordata = 'AtomPAW'  # version info too?

        bf_j = basis.bf_j
        for l, n, f, eps, psit_G in self.state_iter():
            phit_g = rgd.empty()
            phit_g[0] = 0.0
            phit_g[1:] = psit_G
            phit_g *= np.sign(psit_G[-1])

            # If there's no node at zero, we shouldn't set phit_g to zero
            # We'll make an ugly hack
            if abs(phit_g[1]) > 3.0 * abs(phit_g[2] - phit_g[1]):
                phit_g[0] = phit_g[1]
            bf = BasisFunction(n, l, self.wfs.gd.r_g[-1], phit_g,
                               '%s%d e=%.3f f=%.3f' % ('spdfgh'[l], n, eps, f))
            bf_j.append(bf)
        return basis
        v = rgd.zeros(nspins)
        n[:] = np.exp(-rgd.r_g**2)
        n[-1] *= 2
        E = xc.calculate_spherical(rgd, n, v)
        i = 23
        x = v[-1, i] * rgd.dv_g[i]
        n[-1, i] += 0.000001
        Ep = xc.calculate_spherical(rgd, n, v)
        n[-1, i] -= 0.000002
        Em = xc.calculate_spherical(rgd, n, v)
        x2 = (Ep - Em) / 0.000002
        print(name, nspins, E, x, x2, x - x2)
        equal(x, x2, 1e-9)
        n[-1, i] += 0.000001
        if nspins == 1:
            ns = rgd.empty(2)
            ns[:] = n / 2
            Es = xc.calculate_spherical(rgd, ns, 0 * ns)
            equal(E, Es, 1e-13)
        

N = 20
a = 1.0
gd = GridDescriptor((N, N, N), (a, a, a))

for name in ['LDA', 'PBE']:
    xc = XC(name)
    for nspins in [1, 2]:
        n = gd.empty(nspins)
        n.fill(0.03)
        z = np.arange(gd.beg_c[2], gd.end_c[2]) * a / N
Exemple #3
0
        v = rgd.zeros(nspins)
        n[:] = np.exp(-rgd.r_g**2)
        n[-1] *= 2
        E = xc.calculate_spherical(rgd, n, v)
        i = 23
        x = v[-1, i] * rgd.dv_g[i]
        n[-1, i] += 0.000001
        Ep = xc.calculate_spherical(rgd, n, v)
        n[-1, i] -= 0.000002
        Em = xc.calculate_spherical(rgd, n, v)
        x2 = (Ep - Em) / 0.000002
        print(name, nspins, E, x, x2, x - x2)
        equal(x, x2, 1e-9)
        n[-1, i] += 0.000001
        if nspins == 1:
            ns = rgd.empty(2)
            ns[:] = n / 2
            Es = xc.calculate_spherical(rgd, ns, 0 * ns)
            equal(E, Es, 1e-13)

N = 20
a = 1.0
gd = GridDescriptor((N, N, N), (a, a, a))

for name in ['LDA', 'PBE']:
    xc = XC(name)
    for nspins in [1, 2]:
        n = gd.empty(nspins)
        n.fill(0.03)
        z = np.arange(gd.beg_c[2], gd.end_c[2]) * a / N
        n[:] += 0.01 * np.sin(2 * pi * z / a)