pyscf.pbc.x2c package

Submodules

pyscf.pbc.x2c.sfx2c1e module

One-electron spin-free X2C approximation for extended systems

class pyscf.pbc.x2c.sfx2c1e.PBCX2CHelper(cell, kpts=None)

Bases: SpinorX2CHelper

approx = '1e'

basis = None

exp_drop = 0.2

xuncontract = True

class pyscf.pbc.x2c.sfx2c1e.SFX2C1E_SCF(mf)

Bases: _X2C_SCF

Attributes for spin-free X2C:

with_x2c : X2C object

get_hcore(cell=None, kpts=None, kpt=None)

class pyscf.pbc.x2c.sfx2c1e.SpinFreeX2CHelper(cell, kpts=None)

Bases: PBCX2CHelper

1-component X2c Foldy-Wouthuysen (FW Hamiltonian (spin-free part only)

dump_flags(verbose=None)

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)

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

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

Spin-free X2C. For the given SCF object, it updates 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, it updates 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.x2c1e module

One-electron spin-free X2C approximation for extended systems Ref: [1] arXiv:2202.02252 (2022) The implementation of the spin-orbital version follows the notations in [1]. Additional information can be found in [1] and references therein.

class pyscf.pbc.x2c.x2c1e.SpinOrbitalX2C1EHelper(cell, kpts=None)

Bases: PBCX2CHelper

dump_flags(verbose=None)

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.

class pyscf.pbc.x2c.x2c1e.X2C1E_GSCF(mf)

Bases: _X2C_SCF

Attributes for spin-orbital X2C1E for PBC.

with_x2c : X2C object

get_hcore(cell=None, kpts=None, kpt=None)

pyscf.pbc.x2c.x2c1e.get_1c_pvxp(cell, kpts=None)

pyscf.pbc.x2c.x2c1e.get_pbc_pvxp(mydf, kpts=None)

pyscf.pbc.x2c.x2c1e.x2c1e_gscf(mf)

For the given GHF object, it generates X2C1E-GSCF object in spin-orbital basis and updates the hcore constructor.

Args:

mf : an GHF/GKS object

Return:

An GHF/GKS object

Examples:

>>> mol = gto.M(atom='H 0 0 0; F 0 0 1', basis='ccpvdz', verbose=0)
>>> mf = scf.KGHF(mol).x2c1e()
>>> mf.kernel()

Module contents