def test_init_guess_by_chkfile(self):
n = 9
nk = (1, 1, 1)
cell = make_primitive_cell([n] * 3)
kpts = cell.make_kpts(nk)
kmf = khf.KRHF(cell, kpts, exxdiv='vcut_sph')
kmf.chkfile = tempfile.NamedTemporaryFile().name
kmf.conv_tol = 1e-9
ekpt = kmf.scf()
dm1 = kmf.make_rdm1()
dm2 = kmf.from_chk(kmf.chkfile)
self.assertTrue(dm2.dtype == np.double)
self.assertTrue(np.allclose(dm1, dm2))
mf = pscf.RHF(cell, exxdiv='vcut_sph')
mf.chkfile = kmf.chkfile
mf.init_guess = 'chkfile'
mf.max_cycle = 1
e1 = mf.kernel()
mf.conv_check = False
self.assertAlmostEqual(e1, ekpt, 9)
nk = (3, 1, 1)
kpts = cell.make_kpts(nk)
kmf1 = khf.KRHF(cell, kpts, exxdiv='vcut_sph')
kmf1.conv_tol = 1e-9
kmf1.chkfile = mf.chkfile
kmf1.init_guess = 'chkfile'
kmf1.max_cycle = 2
ekpt = kmf1.scf()
kmf1.conv_check = False
self.assertAlmostEqual(ekpt, -11.215259853108822, 8)
def test_init_guess_by_chkfile(self):
ngs = 4
nk = (1, 1, 1)
cell = make_primitive_cell(ngs)
kpts = cell.make_kpts(nk)
kmf = khf.KRHF(cell, kpts, exxdiv='vcut_sph')
ekpt = kmf.scf()
dm1 = kmf.make_rdm1()
dm2 = kmf.from_chk(kmf.chkfile)
self.assertTrue(dm2.dtype == np.double)
self.assertTrue(np.allclose(dm1, dm2))
mf = pbchf.RHF(cell, exxdiv='vcut_sph')
mf.chkfile = kmf.chkfile
mf.init_guess = 'chkfile'
dm1 = mf.from_chk(kmf.chkfile)
mf.max_cycle = 1
e1 = mf.kernel()
self.assertAlmostEqual(e1, ekpt, 9)
nk = (3, 1, 1)
kpts = cell.make_kpts(nk)
kmf1 = khf.KRHF(cell, kpts, exxdiv='vcut_sph')
dm = kmf1.from_chk(mf.chkfile)
kmf1.max_cycle = 1
ekpt = kmf1.scf(dm)
self.assertAlmostEqual(ekpt, -11.17814699669376, 8)
def test_init_guess_by_chkfile(self):
n = 9
nk = (1, 1, 1)
cell = make_primitive_cell([n]*3)
kpts = cell.make_kpts(nk)
kmf = khf.KRHF(cell, kpts, exxdiv='vcut_sph')
kmf.conv_tol = 1e-9
ekpt = kmf.scf()
dm1 = kmf.make_rdm1()
dm2 = kmf.from_chk(kmf.chkfile)
self.assertTrue(dm2.dtype == np.double)
self.assertTrue(np.allclose(dm1, dm2))
mf = pbchf.RHF(cell, exxdiv='vcut_sph')
mf.chkfile = kmf.chkfile
mf.init_guess = 'chkfile'
dm1 = mf.from_chk(kmf.chkfile)
mf.max_cycle = 1
e1 = mf.kernel(dm1)
mf.conv_check = False
self.assertAlmostEqual(e1, ekpt, 9)
nk = (3, 1, 1)
kpts = cell.make_kpts(nk)
kmf1 = khf.KRHF(cell, kpts, exxdiv='vcut_sph')
kmf1.conv_tol = 1e-9
dm = kmf1.from_chk(mf.chkfile)
kmf1.max_cycle = 2
ekpt = kmf1.scf(dm)
kmf1.conv_check = False
self.assertAlmostEqual(ekpt, -11.215218432275057, 8)
def test_kpt_vs_supercell_high_cost(self):
# For large n, agreement is always achieved
# n = 17
# For small n, agreement only achieved if "wrapping" k-k'+G in get_coulG
n = 9
nk = (3, 1, 1)
cell = make_primitive_cell([n]*3)
abs_kpts = cell.make_kpts(nk, wrap_around=True)
kmf = khf.KRHF(cell, abs_kpts, exxdiv='vcut_sph')
ekpt = kmf.scf()
self.assertAlmostEqual(ekpt, -11.221426249047617, 8)
nk = (5, 1, 1)
abs_kpts = cell.make_kpts(nk, wrap_around=True)
kmf = khf.KRHF(cell, abs_kpts, exxdiv='vcut_sph')
ekpt = kmf.scf()
self.assertAlmostEqual(ekpt, -12.337299166550796, 8)
supcell = pyscf.pbc.tools.super_cell(cell, nk)
supcell.build()
#print "supcell mesh =", supcell.mesh
gamma = [0,0,0]
mf = khf.KRHF(supcell, gamma, exxdiv='vcut_sph')
esup = mf.scf()/np.prod(nk)
#print "kpt sampling energy =", ekpt
#print "supercell energy =", esup
#print "difference =", ekpt-esup
self.assertAlmostEqual(ekpt, esup, 6)
def test_kpt_vs_supercell(self):
# For large ngs, agreement is always achieved
# ngs = 8
# For small ngs, agreement only achieved if "wrapping" k-k'+G in get_coulG
ngs = 4
nk = (3, 1, 1)
cell = make_primitive_cell(ngs)
abs_kpts = cell.make_kpts(nk, wrap_around=True)
kmf = khf.KRHF(cell, abs_kpts, exxdiv='vcut_sph')
ekpt = kmf.scf()
self.assertAlmostEqual(ekpt, -11.221426249047617, 8)
nk = (5, 1, 1)
abs_kpts = cell.make_kpts(nk, wrap_around=True)
kmf = khf.KRHF(cell, abs_kpts, exxdiv='vcut_sph')
ekpt = kmf.scf()
self.assertAlmostEqual(ekpt, -12.337299166550796, 8)
supcell = pyscf.pbc.tools.super_cell(cell, nk)
supcell.gs = np.array([
nk[0] * ngs + (nk[0] - 1) // 2, nk[1] * ngs + (nk[1] - 1) // 2,
nk[2] * ngs + (nk[2] - 1) // 2
])
#print "supcell gs =", supcell.gs
supcell.build()
gamma = [0, 0, 0]
mf = khf.KRHF(supcell, gamma, exxdiv='vcut_sph')
esup = mf.scf() / np.prod(nk)
#print "kpt sampling energy =", ekpt
#print "supercell energy =", esup
#print "difference =", ekpt-esup
self.assertAlmostEqual(ekpt, esup, 6)
def test_krhf_2d(self):
L = 4
cell = pbcgto.Cell()
cell.build(
unit='B',
a=np.eye(3) * 4,
mesh=[10, 10, 20],
atom='''He 2 0 0; He 3 0 0''',
dimension=2,
low_dim_ft_type='inf_vacuum',
verbose=0,
rcut=7.427535697575829,
basis={
'He': [
[0, (0.8, 1.0)],
#[0, (1.0, 1.0)],
[0, (1.2, 1.0)]
]
})
mf = khf.KRHF(cell)
mf.with_df = df.AFTDF(cell)
mf.with_df.eta = 0.2
mf.with_df.mesh = cell.mesh
mf.kpts = cell.make_kpts([2, 1, 1])
e1 = mf.kernel()
self.assertAlmostEqual(e1, -3.5376801775171911, 5)
def test_krhf_1d(self):
L = 4
cell = pbcgto.Cell()
cell.build(
unit='B',
a=np.eye(3) * 4,
mesh=[8, 20, 20],
atom='''He 2 0 0; He 3 0 0''',
dimension=1,
low_dim_ft_type='inf_vacuum',
verbose=0,
basis={
'He': [
[0, (0.8, 1.0)],
#[0, (1.0, 1.0)],
[0, (1.2, 1.0)]
]
})
mf = khf.KRHF(cell)
mf.with_df = df.AFTDF(cell)
mf.with_df.eta = 0.2
mf.init_guess = 'hcore'
mf.kpts = cell.make_kpts([2, 1, 1])
e1 = mf.kernel()
self.assertAlmostEqual(e1, -3.5112358424228809, 5)
def test_kpt_vs_supercell(self):
# For large ngs, agreement is always achieved
# ngs = 8
# For small ngs, agreement only achieved if "wrapping" k-k'+G in get_coulG
ngs = 4
nk = (3, 1, 1)
cell = make_primitive_cell(ngs)
scaled_kpts = ase.dft.kpoints.monkhorst_pack(nk)
abs_kpts = cell.get_abs_kpts(scaled_kpts)
kmf = khf.KRHF(cell, abs_kpts, exxdiv='vcut_sph')
ekpt = kmf.scf()
self.assertAlmostEqual(ekpt, -11.221426249047617, 8)
nk = (5, 1, 1)
scaled_kpts = ase.dft.kpoints.monkhorst_pack(nk)
abs_kpts = cell.get_abs_kpts(scaled_kpts)
kmf = khf.KRHF(cell, abs_kpts, exxdiv='vcut_sph')
ekpt = kmf.scf()
self.assertAlmostEqual(ekpt, -12.337299038604856, 8)
supcell = pyscf.pbc.tools.super_cell(cell, nk)
supcell.gs = np.array([
nk[0] * ngs + (nk[0] - 1) // 2, nk[1] * ngs + (nk[1] - 1) // 2,
nk[2] * ngs + (nk[2] - 1) // 2
])
#print "supcell gs =", supcell.gs
supcell.build()
scaled_gamma = ase.dft.kpoints.monkhorst_pack((1, 1, 1))
gamma = supcell.get_abs_kpts(scaled_gamma)
mf = khf.KRHF(supcell, gamma, exxdiv='vcut_sph')
esup = mf.scf() / np.prod(nk)
#print "kpt sampling energy =", ekpt
#print "supercell energy =", esup
#print "difference =", ekpt-esup
self.assertAlmostEqual(ekpt, esup, 6)
def test_coulG_ws(self):
ase_atom = bulk('C', 'diamond', a=3.5668)
cell = pbcgto.Cell()
cell.unit = 'A'
cell.atom = pyscf_ase.ase_atoms_to_pyscf(ase_atom)
cell.a = ase_atom.cell
cell.basis = 'gth-szv'
cell.pseudo = 'gth-pade'
cell.gs = [5] * 3
cell.verbose = 5
cell.output = '/dev/null'
cell.build()
mf = khf.KRHF(cell, exxdiv='vcut_ws')
mf.kpts = cell.make_kpts([2, 2, 2])
coulG = tools.get_coulG(cell, mf.kpts[2], True, mf)
self.assertAlmostEqual(finger(coulG), 1.3245117871351604, 9)
def test_coulG_ws(self):
cell = pbcgto.Cell()
cell.unit = 'A'
cell.atom = 'C 0., 0., 0.; C 0.8917, 0.8917, 0.8917'
cell.a = '''0. 1.7834 1.7834
1.7834 0. 1.7834
1.7834 1.7834 0. '''
cell.basis = 'gth-szv'
cell.pseudo = 'gth-pade'
cell.gs = [5] * 3
cell.verbose = 5
cell.output = '/dev/null'
cell.build()
mf = khf.KRHF(cell, exxdiv='vcut_ws')
mf.kpts = cell.make_kpts([2, 2, 2])
coulG = tools.get_coulG(cell, mf.kpts[2], True, mf)
self.assertAlmostEqual(finger(coulG), 1.3245117871351604, 9)
def test_coulG_ws(self):
cell = pbcgto.Cell()
cell.unit = 'A'
cell.atom = 'C 0., 0., 0.; C 0.8917, 0.8917, 0.8917'
cell.a = '''0. 1.7834 1.7834
1.7834 0. 1.7834
1.7834 1.7834 0. '''
cell.basis = 'gth-szv'
cell.pseudo = 'gth-pade'
cell.mesh = [11]*3
cell.verbose = 5
cell.output = '/dev/null'
cell.build()
mf = khf.KRHF(cell, exxdiv='vcut_ws')
mf.kpts = cell.make_kpts([2,2,2])
coulG = tools.get_coulG(cell, mf.kpts[2], True, mf, gs=[5,5,5])
self.assertAlmostEqual(lib.fp(coulG), 1.3245365170998518+0j, 9)
def test_kpt_vs_supercell_high_cost(self):
# For large n, agreement is always achieved
# n = 17
# For small n, agreement only achieved if "wrapping" k-k'+G in get_coulG
n = 9
nk = (3, 1, 1)
cell = make_primitive_cell([n] * 3)
abs_kpts = cell.make_kpts(nk, wrap_around=True)
kmf = khf.KRHF(cell, abs_kpts, exxdiv='vcut_sph')
ekpt = kmf.scf()
self.assertAlmostEqual(ekpt, -11.221426249047617, 8)
# nk = (5, 1, 1)
# abs_kpts = cell.make_kpts(nk, wrap_around=True)
# kmf = khf.KRHF(cell, abs_kpts, exxdiv='vcut_sph')
# ekpt = kmf.scf()
# self.assertAlmostEqual(ekpt, -12.337299166550796, 8)
supcell = pyscf.pbc.tools.super_cell(cell, nk)
mf = pscf.RHF(supcell, exxdiv='vcut_sph')
esup = mf.scf() / np.prod(nk)
self.assertAlmostEqual(ekpt, esup, 8)
def setUpModule():
global cell, kmf, kumf, kpts
cell = make_primitive_cell([9] * 3)
kpts = cell.make_kpts([3, 1, 1])
kmf = khf.KRHF(cell, kpts, exxdiv='vcut_sph').run(conv_tol=1e-9)
kumf = kuhf.KUHF(cell, kpts, exxdiv='vcut_sph').run(conv_tol=1e-9)
1.7834 0. 1.7834
1.7834 1.7834 0. '''
cell.basis = 'gth-szv'
cell.pseudo = 'gth-pade'
cell.mesh = mesh
cell.verbose = 7
cell.output = '/dev/null'
cell.build()
return cell
cell = make_primitive_cell([9] * 3)
kpts = cell.make_kpts([3, 1, 1])
kmf = khf.KRHF(cell, kpts, exxdiv='vcut_sph').run(conv_tol=1e-9)
kumf = kuhf.KUHF(cell, kpts, exxdiv='vcut_sph').run(conv_tol=1e-9)
def tearDownModule():
global cell, kmf, kumf
cell.stdout.close()
del cell, kmf, kumf
class KnownValues(unittest.TestCase):
def test_analyze(self):
rpop, rchg = kmf.analyze() # pop at gamma point
upop, uchg = kumf.analyze()
self.assertTrue(isinstance(rpop, np.ndarray) and rpop.ndim == 1)
self.assertAlmostEqual(abs(upop[0] + upop[1] - rpop).max(), 0, 7)