def test_init(self):
from pyscf.pbc import dft
cell_u = cell.copy()
cell_u.spin = 2
self.assertTrue(isinstance(pscf.RKS (cell ), dft.rks.RKS ))
self.assertTrue(isinstance(pscf.RKS (cell_u), dft.roks.ROKS ))
self.assertTrue(isinstance(pscf.UKS (cell ), dft.uks.UKS ))
self.assertTrue(isinstance(pscf.ROKS (cell ), dft.roks.ROKS ))
self.assertTrue(isinstance(pscf.KS (cell ), dft.rks.RKS ))
self.assertTrue(isinstance(pscf.KS (cell_u), dft.uks.UKS ))
self.assertTrue(isinstance(pscf.KRKS (cell ), dft.krks.KRKS ))
self.assertTrue(isinstance(pscf.KRKS (cell_u), dft.krks.KRKS ))
self.assertTrue(isinstance(pscf.KUKS (cell ), dft.kuks.KUKS ))
self.assertTrue(isinstance(pscf.KROKS(cell ), dft.kroks.KROKS))
self.assertTrue(isinstance(pscf.KKS (cell ), dft.krks.KRKS ))
self.assertTrue(isinstance(pscf.KKS (cell_u), dft.kuks.KUKS ))
self.assertTrue(isinstance(pscf.RHF (cell ), pscf.hf.RHF ))
self.assertTrue(isinstance(pscf.RHF (cell_u), pscf.rohf.ROHF ))
self.assertTrue(isinstance(pscf.KRHF (cell ), pscf.khf.KRHF ))
self.assertTrue(isinstance(pscf.KRHF (cell_u), pscf.khf.KRHF ))
self.assertTrue(isinstance(pscf.UHF (cell ), pscf.uhf.UHF ))
self.assertTrue(isinstance(pscf.KUHF (cell_u), pscf.kuhf.KUHF ))
self.assertTrue(isinstance(pscf.GHF (cell ), pscf.ghf.GHF ))
self.assertTrue(isinstance(pscf.KGHF (cell_u), pscf.kghf.KGHF ))
self.assertTrue(isinstance(pscf.ROHF (cell ), pscf.rohf.ROHF ))
self.assertTrue(isinstance(pscf.ROHF (cell_u), pscf.rohf.ROHF ))
self.assertTrue(isinstance(pscf.KROHF(cell ), pscf.krohf.KROHF))
self.assertTrue(isinstance(pscf.KROHF(cell_u), pscf.krohf.KROHF))
self.assertTrue(isinstance(pscf.HF (cell ), pscf.hf.RHF ))
self.assertTrue(isinstance(pscf.HF (cell_u), pscf.uhf.UHF ))
self.assertTrue(isinstance(pscf.KHF (cell ), pscf.khf.KRHF ))
self.assertTrue(isinstance(pscf.KHF (cell_u), pscf.kuhf.KUHF ))
from pyscf.pbc.tools import pywannier90
# Definte unit cell
cell = gto.Cell()
cell.atom = [['Si', [0.0, 0.0, 0.0]], ['Si', [1.35775, 1.35775, 1.35775]]]
cell.a = [[0.0, 2.7155, 2.7155], [2.7155, 0.0, 2.7155], [2.7155, 2.7155, 0.0]]
cell.basis = 'gth-dzv'
cell.pseudo = 'gth-pade'
cell.exp_to_discard = 0.1
cell.build()
# PBE calculation
kmesh = [3, 3, 3]
kpts = cell.make_kpts(kmesh)
nkpts = kpts.shape[0]
kks = scf.KKS(cell, kpts)
kks.xc = 'PBE'
kks.chkfile = 'chkfile'
kks.init_guess = 'chkfile'
kks.run()
# the kks object can be saved and loaded before running pyWannier90
# Hence, one does not need to perform the kks calculation every time
# the localization parameters change, for example, the guessing orbitals or the disentanglement windows
pywannier90.save_kmf(kks, 'chk_PBE')
kmf = pywannier90.load_kmf('chk_PBE')
# (1) Construct MLWFs
num_wann = 8
keywords = \
"""
def __init__(self, cell, kmf, w90):
'''
TODO: need to be written
Args:
kmf : a k-dependent mean-field wf
w90 : a converged wannier90 object
Indices
u, v : k-space ao indices
i, j : k-space mo/local indices
m, n : embedding indices
capital : R-space indices
R, S, T : R-spacce lattice vector
'''
# Collect cell and kmf object information
self.cell = cell
self.spin = cell.spin
self.e_tot = kmf.e_tot
self.kmesh = w90.mp_grid_loc
self.kmf = kmf
self.kpts = kmf.kpts
self.Nkpts = kmf.kpts.shape[0]
self.nao = cell.nao_nr()
scell, self.phase = self.get_phase(self.cell, self.kpts, self.kmesh)
self.ao2lo = self.get_ao2lo(
w90) # Used to transform AO to local basis in k-space
self.nlo = self.ao2lo.shape[-1]
#-------------------------------------------------------------
# Construct the effective Hamiltonian due to the frozen core |
#-------------------------------------------------------------
# Active part info
self.active = np.zeros([cell.nao_nr()], dtype=int)
for orb in range(cell.nao_nr()):
if (orb + 1) not in w90.exclude_bands: self.active[orb] = 1
self.nelec_per_cell = np.int32(
cell.nelectron - np.sum(kmf.mo_occ_kpts[0][self.active == 0]))
self.nelec_total = self.Nkpts * self.nelec_per_cell # per computional super cell
full_OEI_k = kmf.get_hcore()
mo_k = kmf.mo_coeff_kpts
coreDM_kpts = []
for kpt in range(self.Nkpts):
coreDMmo = kmf.mo_occ_kpts[kpt].copy()
coreDMmo[self.active == 1] = 0
coreDMao = reduce(
np.dot, (mo_k[kpt], np.diag(coreDMmo), mo_k[kpt].T.conj()))
coreDM_kpts.append(coreDMao)
self.coreDM_kpts = np.asarray(coreDM_kpts, dtype=np.complex128)
coreJK_kpts = kmf.get_veff(cell,
self.coreDM_kpts,
hermi=1,
kpts=self.kpts,
kpts_band=None)
# Core energy from the frozen orbitals
self.e_core = cell.energy_nuc() + 1. / self.Nkpts * lib.einsum(
'kij,kji->', full_OEI_k + 0.5 * coreJK_kpts, self.coreDM_kpts).real
# 1e integral for the active part
self.actOEI_kpts = full_OEI_k + coreJK_kpts
self.loc_actOEI_kpts = self.ao_2_loc(self.actOEI_kpts, self.ao2lo)
# Fock for the active part
self.fullfock_kpts = kmf.get_fock()
self.loc_actFOCK_kpts = self.ao_2_loc(self.fullfock_kpts, self.ao2lo)
self.actJK_kpts = self.fullfock_kpts - self.actOEI_kpts
self.loc_actJK_kpts = self.ao_2_loc(
self.actJK_kpts, self.ao2lo) #DEBUG: used to debug, may be removed
#DEBUG DFT-DMET
dm_kpts = self.kmf.make_rdm1()
self.vj, self.vk = self.kmf.get_jk(dm_kpts=dm_kpts)
self.dm = self.kmf.make_rdm1()
self.h_core = self.kmf.get_hcore()
#self.vklr = self.kmf.get_k(self.cell, self.dm, 1, self.kpts, None, omega=0.11)
from pyscf.pbc.dft import multigrid
self.kks = scf.KKS(self.cell, self.kpts).density_fit()
self.kks.with_df._cderi = self.kmf.with_df._cderi