def test_eval_rhoG_nonorth_gga(self):
mydf = multigrid.MultiGridFFTDF(cell_nonorth)
rhoG = multigrid._eval_rhoG(mydf, dm, hermi=1, kpts=kpts, deriv=1,
rhog_high_order=True)
mydf = df.FFTDF(cell_nonorth)
ni = dft.numint.KNumInt()
ao_kpts = ni.eval_ao(cell_nonorth, mydf.grids.coords, kpts, deriv=1)
ref = ni.eval_rho(cell_nonorth, ao_kpts, dm, xctype='GGA')
rhoR = tools.ifft(rhoG[0], cell_nonorth.mesh).real
rhoR *= numpy.prod(cell_nonorth.mesh)/cell_nonorth.vol
self.assertAlmostEqual(abs(rhoR-ref).max(), 0, 5)
def test_eval_rhoG_orth_kpts(self):
numpy.random.seed(9)
dm = numpy.random.random(dm1.shape) + numpy.random.random(dm1.shape) * 1j
mydf = multigrid.MultiGridFFTDF(cell_orth)
rhoG = multigrid._eval_rhoG(mydf, dm, hermi=0, kpts=kpts, deriv=0,
rhog_high_order=True)
self.assertTrue(rhoG.dtype == numpy.complex128)
mydf = df.FFTDF(cell_orth)
ni = dft.numint.KNumInt()
ao_kpts = ni.eval_ao(cell_orth, mydf.grids.coords, kpts, deriv=0)
ref = ni.eval_rho(cell_orth, ao_kpts, dm, hermi=0, xctype='LDA')
rhoR = tools.ifft(rhoG[0], cell_orth.mesh).real
rhoR *= numpy.prod(cell_orth.mesh)/cell_orth.vol
self.assertAlmostEqual(abs(rhoR-ref).max(), 0, 7)
def test_eval_rhoG_nonorth_gga(self):
mydf = multigrid.MultiGridFFTDF(cell_nonorth)
rhoG = multigrid._eval_rhoG(mydf,
dm,
hermi=1,
kpts=kpts,
deriv=1,
rhog_high_order=True)
mydf = df.FFTDF(cell_nonorth)
ni = dft.numint.KNumInt()
ao_kpts = ni.eval_ao(cell_nonorth, mydf.grids.coords, kpts, deriv=1)
ref = ni.eval_rho(cell_nonorth, ao_kpts, dm, xctype='GGA')
rhoR = tools.ifft(rhoG[0], cell_nonorth.mesh).real
rhoR *= numpy.prod(cell_nonorth.mesh) / cell_nonorth.vol
self.assertAlmostEqual(abs(rhoR - ref).max(), 0, 7)
def test_eval_rhoG_orth_kpts(self):
numpy.random.seed(9)
dm = numpy.random.random(
dm1.shape) + numpy.random.random(dm1.shape) * 1j
mydf = multigrid.MultiGridFFTDF(cell_orth)
rhoG = multigrid._eval_rhoG(mydf,
dm,
hermi=0,
kpts=kpts,
deriv=0,
rhog_high_order=True)
self.assertTrue(rhoG.dtype == numpy.complex128)
mydf = df.FFTDF(cell_orth)
ni = dft.numint.KNumInt()
ao_kpts = ni.eval_ao(cell_orth, mydf.grids.coords, kpts, deriv=0)
ref = ni.eval_rho(cell_orth, ao_kpts, dm, hermi=0, xctype='LDA')
rhoR = tools.ifft(rhoG[0], cell_orth.mesh).real
rhoR *= numpy.prod(cell_orth.mesh) / cell_orth.vol
self.assertAlmostEqual(abs(rhoR - ref).max(), 0, 8)