def test1c1(self):
     "singlephonon_sqe2dos: partial update -- keep area"
     iqehist = hh.load(os.path.join(datadir, "graphite-Ei_130-iqe.h5"))
     initdos = hh.load(os.path.join(datadir, "graphite-Ei_300-dos.h5"))
     newdos = sqe2dos.singlephonon_sqe2dos(iqehist,
                                           T=300,
                                           Ecutoff=110.,
                                           elastic_E_cutoff=(-30., 15),
                                           M=12.,
                                           initdos=initdos,
                                           update_weights=[0., 1.])
     path = os.path.join(here, 'expected_results', 'test1c1-dos.h5')
     # hh.dump(newdos, path)
     expected = hh.load(path)
     self.assert_(np.allclose(newdos.I, expected.I))
     self.assert_(np.allclose(newdos.E, expected.E))
     self.assert_(np.allclose(newdos.E2, expected.E2))
     # plot
     if interactive:
         pylab.errorbar(initdos.E, initdos.I, initdos.E2**.5, label='init')
         pylab.errorbar(newdos.E, newdos.I, newdos.E2**.5, label='new')
         # pylab.errorbar(expected.E, expected.I, expected.E2**.5, label='expected')
         pylab.legend()
         pylab.show()
     return
 def test1a(self):
     "singlephonon_sqe2dos: simulated vanadium SQE -> DOS"
     S = hh.load(os.path.join(datadir, "V-S1.h5"))
     with warnings.catch_warnings(record=True) as ws:
         warnings.simplefilter('always')
         DOS = sqe2dos.singlephonon_sqe2dos(S,
                                            T=300,
                                            Ecutoff=55.,
                                            elastic_E_cutoff=(0., 0.),
                                            M=50.94)
         for w in ws:
             assert 'Scaling factor' not in str(w)
     E = DOS.E
     g = DOS.I
     # compare to the original dos data
     E1, g1 = loadDOS()
     ginterp = np.interp(E1, E, g)
     self.assert_(np.allclose(g1, ginterp))
     # plot
     if interactive:
         import pylab
         pylab.plot(E1, g1, label="Original DOS")
         pylab.plot(E1, ginterp, label="DOS from SQE")
         pylab.legend()
         pylab.show()
     return
Exemplo n.º 3
0
    def test1b(self):
        iqehist = hh.load(os.path.join(datadir, "V-iqe.h5"))
        from multiphonon.sqe import interp

        newiqe = interp(iqehist, newE=np.arange(-50, 50, 1.0))
        DOS = sqe2dos.singlephonon_sqe2dos(newiqe, T=300, Ecutoff=65.0, elastic_E_cutoff=(-20.0, 6.7), M=50.94)
        # plot
        if interactive:
            H.plot(DOS)
        return
 def test1a(self):
     S = hh.load(os.path.join(datadir, "V-iqe-dE_0.2.h5"))
     DOS = sqe2dos.singlephonon_sqe2dos(
         S, T=300, Ecutoff=55., elastic_E_cutoff=(0.,0.), M=50.94)
     E = DOS.E
     g = DOS.I
     # plot
     if interactive:
         import pylab
         pylab.plot(E, g)
         pylab.show()
     return
 def test1b2(self):
     "singlephonon_sqe2dos: check energy axis"
     iqehist = hh.load(os.path.join(datadir, "V-iqe.h5"))
     from multiphonon.sqe import interp
     newiqe = interp(iqehist, newE=np.arange(-50.5, 50, 1.))
     from multiphonon.backward.singlephonon_sqe2dos import EnergyAxisMissingBinCenterAtZero
     with self.assertRaises(EnergyAxisMissingBinCenterAtZero):
         DOS = sqe2dos.singlephonon_sqe2dos(newiqe,
                                            T=300,
                                            Ecutoff=65.,
                                            elastic_E_cutoff=(-20., 6.7),
                                            M=50.94)
     return
 def test1c(self):
     "singlephonon_sqe2dos: partial update"
     iqehist = hh.load(os.path.join(datadir, "graphite-Ei_130-iqe.h5"))
     initdos = hh.load(os.path.join(datadir, "graphite-Ei_300-dos.h5"))
     newdos = sqe2dos.singlephonon_sqe2dos(iqehist,
                                           T=300,
                                           Ecutoff=100.,
                                           elastic_E_cutoff=(-30., 15),
                                           M=12.,
                                           initdos=initdos)
     # plot
     if interactive:
         pylab.plot(initdos.E, initdos.I)
         pylab.plot(newdos.E, newdos.I)
         pylab.show()
     return
Exemplo n.º 7
0
    def test1a(self):
        S = hh.load(os.path.join(datadir, "V-S1.h5"))
        DOS = sqe2dos.singlephonon_sqe2dos(S, T=300, Ecutoff=55.0, elastic_E_cutoff=(0.0, 0.0), M=50.94)
        E = DOS.E
        g = DOS.I
        # compare to the original dos data
        E1, g1 = loadDOS()
        ginterp = np.interp(E1, E, g)
        self.assert_(np.allclose(g1, ginterp))
        # plot
        if interactive:
            import pylab

            pylab.plot(E1, g1)
            pylab.plot(E1, ginterp)
            pylab.show()
        return
 def test1b(self):
     "singlephonon_sqe2dos: exp vanadium SQE -> DOS"
     iqehist = hh.load(os.path.join(datadir, "V-iqe.h5"))
     from multiphonon.sqe import interp
     newiqe = interp(iqehist, newE=np.arange(-50, 50, 1.))
     DOS = sqe2dos.singlephonon_sqe2dos(newiqe,
                                        T=300,
                                        Ecutoff=65.,
                                        elastic_E_cutoff=(-20., 6.7),
                                        M=50.94)
     path = os.path.join(here, 'expected_results', 'test1b-dos.h5')
     expected = hh.load(path)
     self.assert_(np.allclose(DOS.I, expected.I))
     self.assert_(np.allclose(DOS.E2, expected.E2))
     # plot
     if interactive:
         H.plot(DOS)
     return
 def test1d(self):
     "singlephonon_sqe2dos: partial update -- warnings"
     iqehist = hh.load(os.path.join(datadir, "graphite-Ei_30-iqe.h5"))
     initdos = hh.load(os.path.join(datadir, "graphite-Ei_130-dos.h5"))
     with warnings.catch_warnings(record=True) as ws:
         warnings.simplefilter('always')
         newdos = sqe2dos.singlephonon_sqe2dos(iqehist,
                                               T=300,
                                               Ecutoff=20.,
                                               elastic_E_cutoff=(-10., 8),
                                               M=12.,
                                               initdos=initdos)
         has_scaling_factor_warning = False
         for w in ws:
             has_scaling_factor_warning = has_scaling_factor_warning or (
                 'Scaling factor' in str(w))
             continue
         self.assert_(has_scaling_factor_warning)
     # plot
     if interactive:
         pylab.plot(initdos.E, initdos.I)
         pylab.plot(newdos.E, newdos.I)
         pylab.show()
     return