def test_rcut_vs_ke_cut(self):
xc = 'lda,'
with lib.temporary_env(multigrid, TASKS_TYPE='rcut'):
mg_df = multigrid.MultiGridFFTDF(cell_orth)
n1, exc1, v1 = multigrid.nr_rks(mg_df, xc, dm1, kpts=kpts)
self.assertEqual(len(mg_df.tasks), 3)
with lib.temporary_env(multigrid, TASKS_TYPE='ke_cut'):
mg_df = multigrid.MultiGridFFTDF(cell_orth)
n2, exc2, v2 = multigrid.nr_rks(mg_df, xc, dm1, kpts=kpts)
self.assertEqual(len(mg_df.tasks), 6)
self.assertAlmostEqual(n1, n2, 8)
self.assertAlmostEqual(exc1, exc2, 8)
self.assertAlmostEqual(abs(v1 - v2).max(), 0, 8)
def test_nr_uks_fxc(self):
numpy.random.seed(9)
dm1 = numpy.random.random(dm_he.shape)
dm1 = dm1 + dm1.transpose(0, 2, 1)
mydf = df.FFTDF(cell_he)
ni = dft.numint.KNumInt()
mg_df = multigrid.MultiGridFFTDF(cell_he)
xc = 'lda,'
ref = dft.numint.nr_uks_fxc(ni,
cell_he,
mydf.grids,
xc, (dm_he, dm_he), (dm1, dm1),
kpts=kpts)
v = multigrid.nr_uks_fxc(mg_df,
xc, (dm_he, dm_he), (dm1, dm1),
kpts=kpts)
self.assertEqual(ref.dtype, v.dtype)
self.assertEqual(ref.shape, v.shape)
self.assertAlmostEqual(abs(v - ref).max(), 0, 9)
xc = 'b88,'
ref = dft.numint.nr_uks_fxc(ni,
cell_he,
mydf.grids,
xc, (dm_he, dm_he), (dm1, dm1),
kpts=kpts)
v = multigrid.nr_uks_fxc(mg_df,
xc, (dm_he, dm_he), (dm1, dm1),
kpts=kpts)
self.assertEqual(ref.dtype, v.dtype)
self.assertEqual(ref.shape, v.shape)
self.assertAlmostEqual(abs(v - ref).max(), 0, 8)
def test_nr_rks_fxc_hermi0(self):
numpy.random.seed(9)
dm1 = numpy.random.random(
dm_he.shape) + numpy.random.random(dm_he.shape) * 1j
mydf = df.FFTDF(cell_he)
ni = dft.numint.NumInt()
mg_df = multigrid.MultiGridFFTDF(cell_he)
xc = 'lda,'
ref = dft.numint.nr_rks_fxc(ni,
cell_he,
mydf.grids,
xc,
dm_he[0],
dm1,
hermi=0)
v = multigrid.nr_rks_fxc(mg_df, xc, dm_he[0], dm1, hermi=0)
self.assertEqual(ref.dtype, v.dtype)
self.assertEqual(ref.shape, v.shape)
self.assertAlmostEqual(abs(v - ref).max(), 0, 9)
xc = 'b88,'
ref = dft.numint.nr_rks_fxc(ni,
cell_he,
mydf.grids,
xc,
dm_he,
dm1,
hermi=0)
v = multigrid.nr_rks_fxc(mg_df, xc, dm_he, dm1, hermi=0)
self.assertEqual(ref.dtype, v.dtype)
self.assertEqual(ref.shape, v.shape)
self.assertAlmostEqual(abs(v - ref).max(), 0, 6)
def test_gen_uhf_response(self):
numpy.random.seed(9)
dm1 = numpy.random.random(dm_he.shape)
dm1 = dm1 + dm1.transpose(0, 2, 1)
mydf = df.FFTDF(cell_he)
ni = dft.numint.NumInt()
mf = dft.UKS(cell_he)
mf.with_df = multigrid.MultiGridFFTDF(cell_he)
mf.xc = 'lda,'
ref = dft.numint.nr_uks_fxc(ni, cell_he, mydf.grids, mf.xc, dm_he, dm1)
vj = mydf.get_jk(dm1, with_k=False)[0]
ref += vj[0] + vj[1]
v = multigrid._gen_uhf_response(mf, dm_he, with_j=True)(dm1)
self.assertEqual(ref.dtype, v.dtype)
self.assertEqual(ref.shape, v.shape)
self.assertAlmostEqual(abs(v - ref).max(), 0, 9)
mf.xc = 'b88,'
ref = dft.numint.nr_uks_fxc(ni, cell_he, mydf.grids, mf.xc, dm_he, dm1)
ref += vj[0] + vj[1]
v = multigrid._gen_uhf_response(mf, dm_he, with_j=True)(dm1)
self.assertEqual(ref.dtype, v.dtype)
self.assertEqual(ref.shape, v.shape)
self.assertAlmostEqual(abs(v - ref).max(), 0, 7)
def test_orth_rks_lda_kpts(self):
xc = 'lda,'
mydf = df.FFTDF(cell_orth)
ni = dft.numint.KNumInt()
n, exc0, ref = ni.nr_rks(cell_orth, mydf.grids, xc, dm, 0, kpts=kpts)
mydf = multigrid.MultiGridFFTDF(cell_orth)
n, exc1, vxc = multigrid.nr_rks(mydf, xc, dm, kpts=kpts)
self.assertAlmostEqual(float(abs(ref - vxc).max()), 0, 9)
self.assertAlmostEqual(abs(exc0 - exc1).max(), 0, 8)
def test_orth_uks_gga_hermi0(self):
xc = 'b88,'
mydf = df.FFTDF(cell_orth)
ni = dft.numint.NumInt()
n, exc0, ref = ni.nr_uks(cell_orth, mydf.grids, xc, dm1, 0)
ref += vj_uks_orth[0] + vj_uks_orth[1]
mydf = multigrid.MultiGridFFTDF(cell_orth)
n, exc1, vxc = multigrid.nr_uks(mydf, xc, dm1, hermi=0, with_j=True)
self.assertAlmostEqual(float(abs(ref - vxc).max()), 0, 8)
self.assertAlmostEqual(abs(exc0 - exc1).max(), 0, 8)
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_gen_rhf_response(self):
numpy.random.seed(9)
dm1 = numpy.random.random(dm_he.shape)
dm1 = dm1 + dm1.transpose(0, 2, 1)
dm1[1] = dm1[0]
mydf = df.FFTDF(cell_he)
ni = dft.numint.KNumInt()
mf = dft.KRKS(cell_he)
mf.with_df = multigrid.MultiGridFFTDF(cell_he)
mf.kpts = kpts
mf.xc = 'lda,'
ref = dft.numint.nr_rks_fxc(ni,
cell_he,
mydf.grids,
mf.xc,
dm_he,
dm1,
hermi=1,
kpts=kpts)
vj = mydf.get_jk(dm1, with_k=False, kpts=kpts)[0]
ref += vj
v = multigrid._gen_rhf_response(mf, dm_he, hermi=1)(dm1)
self.assertEqual(ref.dtype, v.dtype)
self.assertEqual(ref.shape, v.shape)
self.assertAlmostEqual(abs(v - ref).max(), 0, 9)
mf.xc = 'b88,'
ref = dft.numint.nr_rks_fxc(ni,
cell_he,
mydf.grids,
mf.xc,
dm_he,
dm1,
hermi=1,
kpts=kpts)
ref += vj
v = multigrid._gen_rhf_response(mf, dm_he, hermi=1)(dm1)
self.assertEqual(ref.dtype, v.dtype)
self.assertEqual(ref.shape, v.shape)
self.assertAlmostEqual(abs(v - ref).max(), 0, 6)
def test_orth_rks_gga_kpts(self):
xc = 'b88,'
mydf = df.FFTDF(cell_orth)
ni = dft.numint.KNumInt()
n, exc0, ref = ni.nr_rks(cell_orth,
mydf.grids,
xc,
dm,
hermi=1,
kpts=kpts)
ref += mydf.get_jk(dm, hermi=1, with_k=False, kpts=kpts)[0]
mydf = multigrid.MultiGridFFTDF(cell_orth)
n, exc1, vxc = multigrid.nr_rks(mydf,
xc,
dm,
hermi=1,
kpts=kpts,
with_j=True)
self.assertAlmostEqual(float(abs(ref - vxc).max()), 0, 9)
self.assertAlmostEqual(abs(exc0 - exc1).max(), 0, 8)
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)
def test_orth_get_nuc_kpts(self):
ref = df.FFTDF(cell_orth).get_nuc(kpts)
out = multigrid.MultiGridFFTDF(cell_orth).get_nuc(kpts)
self.assertAlmostEqual(abs(ref - out).max(), 0, 8)
def test_nonorth_get_pp(self):
ref = df.FFTDF(cell_nonorth).get_pp()
out = multigrid.MultiGridFFTDF(cell_nonorth).get_pp()
self.assertAlmostEqual(abs(ref - out).max(), 0, 9)
def test_nonorth_get_j(self):
ref = df.FFTDF(cell_nonorth).get_jk(dm[0], with_k=False)[0]
out = multigrid.MultiGridFFTDF(cell_nonorth).get_jk(dm)[0]
self.assertAlmostEqual(abs(ref - out).max(), 0, 9)
def test_nr_rks_fxc_st(self):
numpy.random.seed(9)
dm1 = numpy.random.random(
dm_he.shape) + numpy.random.random(dm_he.shape) * 1j
dm1[1] = dm1[0]
mydf = df.FFTDF(cell_he)
ni = dft.numint.KNumInt()
mg_df = multigrid.MultiGridFFTDF(cell_he)
mf = dft.KRKS(cell_he)
mf.with_df = mg_df
mf.kpts = kpts
xc = 'lda,'
ref = dft.numint.nr_rks_fxc_st(ni,
cell_he,
mydf.grids,
xc,
dm_he,
dm1,
singlet=True,
kpts=kpts)
v = multigrid.nr_rks_fxc_st(mg_df,
xc,
dm_he,
dm1,
singlet=True,
kpts=kpts)
self.assertEqual(ref.dtype, v.dtype)
self.assertEqual(ref.shape, v.shape)
self.assertAlmostEqual(abs(v - ref).max(), 0, 4)
mf.xc = 'b88,'
ref = dft.numint.nr_rks_fxc_st(ni,
cell_he,
mydf.grids,
mf.xc,
dm_he,
dm1,
singlet=True,
kpts=kpts)
v = multigrid._gen_rhf_response(mf, dm_he, singlet=True)(dm1)
self.assertEqual(ref.dtype, v.dtype)
self.assertEqual(ref.shape, v.shape)
self.assertAlmostEqual(abs(v - ref).max(), 0, 5)
mf.xc = 'lda,'
ref = dft.numint.nr_rks_fxc_st(ni,
cell_he,
mydf.grids,
mf.xc,
dm_he,
dm1,
singlet=False,
kpts=kpts)
v = multigrid._gen_rhf_response(mf, dm_he, singlet=False)(dm1)
self.assertEqual(ref.dtype, v.dtype)
self.assertEqual(ref.shape, v.shape)
self.assertAlmostEqual(abs(v - ref).max(), 0, 4)
xc = 'b88,'
ref = dft.numint.nr_rks_fxc_st(ni,
cell_he,
mydf.grids,
xc,
dm_he,
dm1,
singlet=False,
kpts=kpts)
v = multigrid.nr_rks_fxc_st(mg_df,
xc,
dm_he,
dm1,
singlet=False,
kpts=kpts)
self.assertEqual(ref.dtype, v.dtype)
self.assertEqual(ref.shape, v.shape)
self.assertAlmostEqual(abs(v - ref).max(), 0, 5)
def test_orth_get_j_kpts(self):
ref = df.FFTDF(cell_orth).get_jk(dm, kpts=kpts, with_k=False)[0]
out = multigrid.MultiGridFFTDF(cell_orth).get_jk(dm, kpts=kpts)[0]
self.assertAlmostEqual(abs(ref - out).max(), 0, 9)
H 2.856874 11.297981 7.433660
H 1.492332 11.195517 6.786033
H 7.145820 0.090200 9.749009
H 7.227275 0.077690 11.260665
H 4.662021 9.538430 10.798155
H 5.994537 9.833472 10.142985
H 10.544299 6.595857 10.301445
H 11.281750 5.653082 9.374494
H 12.103020 8.841164 10.006916
H 11.491592 8.576221 8.647557
""",
basis='gth-tzv2p',
pseudo='gth-pade',
max_memory=50000,
precision=1e-6)
for xc in ('lsda', 'pbe'):
for images in ([1, 1, 1], [2, 1, 1], [2, 2, 1], [2, 2, 2]):
cell = pbc.tools.super_cell(cell0, images)
nao = cell.nao
log.note('nao = %d', nao)
dm = np.random.random((nao, nao))
dm = dm + dm.T
mf = cell.RKS().set(xc=xc)
mf.with_df = multigrid.MultiGridFFTDF(cell)
cpu0 = time.clock(), time.time()
v = mf.get_veff(cell, dm)
log.timer('Fock build (xc=%s, nao=%d)' % (xc, nao), *cpu0)
dm1 = dm + numpy.eye(nao)
dm = dm1 + dm1.transpose(0, 2, 1)
he_nao = cell_he.nao
dm_he = numpy.random.random(
(len(kpts), he_nao, he_nao)) + numpy.random.random(
(len(kpts), he_nao, he_nao)) * 1j
dm_he = dm_he + dm_he.transpose(0, 2, 1).conj()
dm_he = dm_he * .2 + numpy.eye(he_nao)
numpy.random.seed(9)
dm1 = numpy.random.random(
dm_he.shape) + numpy.random.random(dm_he.shape) * 1j
dm1[1] = dm1[0]
mydf = df.FFTDF(cell_he)
ni = dft.numint.KNumInt()
mg_df = multigrid.MultiGridFFTDF(cell_he)
mf = dft.KRKS(cell_he)
mf.with_df = mg_df
mf.kpts = kpts
numpy.random.seed(9)
dm1 = numpy.random.random(
dm_he.shape) + numpy.random.random(dm_he.shape) * 1j
dm1 = dm1 + dm1.transpose(0, 2, 1)
mydf = df.FFTDF(cell_he)
ni = dft.numint.KNumInt()
mg_df = multigrid.MultiGridFFTDF(cell_he)
xc = 'lda,'
ref = dft.numint.nr_uks_fxc(ni,
