def test_cu_metallic_high_cost(self):
mesh = 7
cell = make_test_cell.test_cell_cu_metallic([mesh]*3)
nk = [1,1,2]
ehf_bench = -52.5393701339723
# KRHF calculation
kmf = pbcscf.KRHF(cell, exxdiv=None)
kmf.kpts = cell.make_kpts(nk, scaled_center=[0.0, 0.0, 0.0], wrap_around=True)
kmf.conv_tol_grad = 1e-6 # Stricter tol needed for answer to agree with supercell
ehf = kmf.scf()
self.assertAlmostEqual(ehf, ehf_bench, 6)
# Run CC calculations
self._test_cu_metallic_nonequal_occ(kmf, cell, nk=nk)
self._test_cu_metallic_frozen_occ(kmf, cell, nk=nk)
self._test_cu_metallic_frozen_vir(kmf, cell, nk=nk)
def test_cu_metallic_high_cost(self):
mesh = 7
cell = make_test_cell.test_cell_cu_metallic([mesh]*3)
nk = [1,1,2]
ehf_bench = -52.5393701339723
# KRHF calculation
kmf = pbcscf.KRHF(cell, exxdiv=None)
kmf.kpts = cell.make_kpts(nk, scaled_center=[0.0, 0.0, 0.0], wrap_around=True)
kmf.conv_tol_grad = 1e-6 # Stricter tol needed for answer to agree with supercell
ehf = kmf.scf()
self.assertAlmostEqual(ehf, ehf_bench, 6)
# Run CC calculations
self._test_cu_metallic_nonequal_occ(kmf, cell)
self._test_cu_metallic_frozen_occ(kmf, cell)
self._test_cu_metallic_frozen_vir(kmf, cell)
def test_cu_metallic_smearing(self):
mesh = 7
cell = make_test_cell.test_cell_cu_metallic([mesh]*3)
nk = [1,1,2]
ehf_bench = -52.539316985400433
# KRHF calculation
kmf = pbcscf.addons.smearing_(pbcscf.KRHF(cell, exxdiv=None), 0.001, "fermi")
kmf.kpts = cell.make_kpts(nk, scaled_center=[0.0, 0.0, 0.0], wrap_around=True)
kmf.conv_tol_grad = 1e-6 # Stricter tol needed for answer to agree with supercell
ehf = kmf.scf()
self.assertAlmostEqual(ehf, ehf_bench, 6)
with self.assertRaises(RuntimeError):
self._test_cu_metallic_nonequal_occ(kmf, cell)
kmf.smearing_method = False
kmf.mo_occ = kmf.get_occ()
# Run CC calculations
self._test_cu_metallic_nonequal_occ(kmf, cell, -0.96676526820520137)
def test_cu_metallic_smearing(self):
mesh = 7
cell = make_test_cell.test_cell_cu_metallic([mesh]*3)
nk = [1,1,2]
ehf_bench = -52.539316985400433
# KRHF calculation
kmf = pbcscf.addons.smearing_(pbcscf.KRHF(cell, exxdiv=None), 0.001, "fermi")
kmf.kpts = cell.make_kpts(nk, scaled_center=[0.0, 0.0, 0.0], wrap_around=True)
kmf.conv_tol_grad = 1e-6 # Stricter tol needed for answer to agree with supercell
ehf = kmf.scf()
self.assertAlmostEqual(ehf, ehf_bench, 6)
with self.assertRaises(RuntimeError):
self._test_cu_metallic_nonequal_occ(kmf, cell)
kmf.smearing_method = False
kmf.mo_occ = kmf.get_occ()
# Run CC calculations
self._test_cu_metallic_nonequal_occ(kmf, cell, -0.96676526820520137)