def test():
from pyscf.pbc import gto, scf
import pyqmc
import pandas as pd
L = 4
mol = gto.M(
atom="""H {0} {0} {0}""".format(0.0),
basis="sto-3g",
a=np.eye(3) * L,
spin=1,
unit="bohr",
)
mf = scf.UKS(mol)
mf.xc = "pbe"
mf = mf.density_fit().run()
wf = pyqmc.PySCFSlaterUHF(mol, mf)
#####################################
## evaluate KE in PySCF
#####################################
ke_mat = mol.pbc_intor("int1e_kin", hermi=1, kpts=np.array([0, 0, 0]))
dm = mf.make_rdm1()
pyscfke = np.einsum("ij,ji", ke_mat, dm[0])
print("PySCF kinetic energy: {0}".format(pyscfke))
#####################################
## evaluate KE integral on grid
#####################################
X = np.linspace(0, 1, 20, endpoint=False)
XYZ = np.meshgrid(X, X, X, indexing="ij")
pts = [np.outer(p.ravel(), mol.a[i]) for i, p in enumerate(XYZ)]
coords = np.sum(pts, axis=0).reshape((-1, 1, 3))
phase, logdet = wf.recompute(coords)
psi = phase * np.exp(logdet)
lap = wf.laplacian(0, coords.reshape((-1, 3)))
gridke = np.sum(-0.5 * lap * psi ** 2) / np.sum(psi ** 2)
print("grid kinetic energy: {0}".format(gridke))
#####################################
## evaluate KE integral with VMC
#####################################
coords = pyqmc.initial_guess(mol, 600, 0.7)
coords = PeriodicConfigs(coords, mol.a)
warmup = 10
df, coords = pyqmc.vmc(
wf,
coords,
nsteps=128 + warmup,
tstep=L * 0.6,
accumulators={"energy": pyqmc.accumulators.EnergyAccumulator(mol)},
)
df = pd.DataFrame(df)
reblocked = pyqmc.reblock.optimally_reblocked(df["energyke"][warmup:])
print(
"VMC kinetic energy: {0} $\pm$ {1}".format(
reblocked["mean"], reblocked["standard error"]
)
)
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 ))
def multislater(kind=0, nk=(1, 1, 1)):
L = 3
mol = gto.Cell(
atom="""H {0} {0} {0}
H {1} {1} {1}""".format(0.0, L / 2),
basis="cc-pvtz",
spin=0,
unit="bohr",
)
mol.exp_to_discard = 0.1
mol.build(a=np.eye(3) * L)
kpts = mol.make_kpts(nk)
mf = scf.UKS(mol, (0, 0, 0))
mf.xc = "pbe"
mf = multigrid(mf)
mf = remove_linear_dep_(mf)
mf.chkfile = "h_bcc.chkfile"
mf = mf.run()
runtest(mol, mf, kind=kind, do_mc=True)