10.21.15. pbc.x2c — Exact Two-Component Method

10.21.15.1. Examples

Relevant examples

10.21.15.2. Program reference

10.21.15.2.1. sfx2c1e

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

class pyscf.pbc.x2c.sfx2c1e.SpinFreeX2C(cell, kpts=None)[source]
get_hcore(cell=None, kpts=None)[source]

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

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

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()