pyscf.pbc.x2c package

Submodules

pyscf.pbc.x2c.sfx2c1e module

spin-free X2C correction for extended systems (experimental feature)

class pyscf.pbc.x2c.sfx2c1e.SpinFreeX2C(cell, kpts=None)

Bases: pyscf.pbc.x2c.sfx2c1e.X2C

get_hcore(cell=None, kpts=None)

2-component X2c Foldy-Wouthuysen (FW) Hamiltonian (including spin-free and spin-dependent terms) in the j-adapted spinor basis.

get_xmat(cell=None, kpts=None)

class pyscf.pbc.x2c.sfx2c1e.X2C(cell, kpts=None)

Bases: pyscf.x2c.x2c.X2C

approx = 'atom1e'

basis = None

exp_drop = 0.2

xuncontract = True

pyscf.pbc.x2c.sfx2c1e.get_pnucp(mydf, kpts=None)

pyscf.pbc.x2c.sfx2c1e.sfx2c(mf)

Spin-free X2C. For the given SCF object, update the hcore constructor.

Args:

mf : an SCF object

Returns:

An SCF object

Examples:

>>> mol = gto.M(atom='H 0 0 0; F 0 0 1', basis='ccpvdz', verbose=0)
>>> mf = scf.RHF(mol).sfx2c1e()
>>> mf.scf()

>>> mol.symmetry = 1
>>> mol.build(0, 0)
>>> mf = scf.UHF(mol).sfx2c1e()
>>> mf.scf()

pyscf.pbc.x2c.sfx2c1e.sfx2c1e(mf)

Spin-free X2C. For the given SCF object, update the hcore constructor.

Args:

mf : an SCF object

Returns:

An SCF object

Examples:

>>> mol = gto.M(atom='H 0 0 0; F 0 0 1', basis='ccpvdz', verbose=0)
>>> mf = scf.RHF(mol).sfx2c1e()
>>> mf.scf()

>>> mol.symmetry = 1
>>> mol.build(0, 0)
>>> mf = scf.UHF(mol).sfx2c1e()
>>> mf.scf()

Module contents