pyscf.pbc.gw package

Submodules

pyscf.pbc.gw.gw_slow module

This module implements the G0W0 approximation on top of pyscf.tdscf.rhf_slow TDHF implementation. Unlike gw.py, all integrals are stored in memory. Several variants of GW are available:

  • pyscf.gw_slow: the molecular implementation;

  • (this module) pyscf.pbc.gw.gw_slow: single-kpoint PBC (periodic boundary condition) implementation;

  • pyscf.pbc.gw.kgw_slow_supercell: a supercell approach to PBC implementation with multiple k-points. Runs the molecular code for a model with several k-points for the cost of discarding momentum conservation and using dense instead of sparse matrixes;

  • pyscf.pbc.gw.kgw_slow: a PBC implementation with multiple k-points;

pyscf.pbc.gw.kgw_slow module

This module implements the G0W0 approximation on top of pyscf.tdscf.rhf_slow TDHF implementation. Unlike gw.py, all integrals are stored in memory. Several variants of GW are available:

  • pyscf.gw_slow: the molecular implementation;

  • pyscf.pbc.gw.gw_slow: single-kpoint PBC (periodic boundary condition) implementation;

  • pyscf.pbc.gw.kgw_slow_supercell: a supercell approach to PBC implementation with multiple k-points. Runs the molecular code for a model with several k-points for the cost of discarding momentum conservation and using dense instead of sparse matrixes;

  • (this module) pyscf.pbc.gw.kgw_slow: a PBC implementation with multiple k-points;

class pyscf.pbc.gw.kgw_slow.GW(td, eri=None)

Bases: pyscf.gw.gw_slow.GW

base_imds

alias of pyscf.pbc.gw.kgw_slow.IMDS

class pyscf.pbc.gw.kgw_slow.IMDS(td, eri=None)

Bases: pyscf.pbc.gw.kgw_slow_supercell.IMDS

construct_tdm()
eri_ov(item)
get_sigma_element(omega, p, eta, vir_sgn=1)

The diagonal matrix element of the self-energy matrix. Args:

omega (float): the energy value; p (int, tuple): the orbital;

Returns:

The diagonal matrix element.

pyscf.pbc.gw.kgw_slow_supercell module

This module implements the G0W0 approximation on top of pyscf.tdscf.rhf_slow TDHF implementation. Unlike gw.py, all integrals are stored in memory. Several variants of GW are available:

  • pyscf.gw_slow: the molecular implementation;

  • pyscf.pbc.gw.gw_slow: single-kpoint PBC (periodic boundary condition) implementation;

  • (this module) pyscf.pbc.gw.kgw_slow_supercell: a supercell approach to PBC implementation with multiple k-points. Runs the molecular code for a model with several k-points for the cost of discarding momentum conservation and using dense instead of sparse matrixes;

  • pyscf.pbc.gw.kgw_slow: a PBC implementation with multiple k-points;

class pyscf.pbc.gw.kgw_slow_supercell.GW(td, eri=None)

Bases: pyscf.gw.gw_slow.GW

base_imds

alias of pyscf.pbc.gw.kgw_slow_supercell.IMDS

class pyscf.pbc.gw.kgw_slow_supercell.IMDS(td, eri=None)

Bases: pyscf.gw.gw_slow.IMDS

property entire_space

The entire orbital space. Returns:

An iterable of the entire orbital space.

eri_ov(item)
get_rhs(p, components=False)

The right-hand side of the quasiparticle equation. Args:

p (int, tuple): the orbital;

Returns:

Right-hand sides of the quasiparticle equation

get_sigma_element(omega, p, eta, vir_sgn=1)

The diagonal matrix element of the self-energy matrix. Args:

omega (float): the energy value; p (int, tuple): the orbital;

Returns:

The diagonal matrix element.

initial_guess(p)

Retrieves the initial guess for the quasiparticle energy for orbital p. Args:

p (int, tuple): the orbital;

Returns:

The value of initial guess (float).

orb_dims = 2
pyscf.pbc.gw.kgw_slow_supercell.corrected_moe(eri, k, p)

Calculates the corrected orbital energy. Args:

eri (PhysERI): a container with electron repulsion integrals; k (int): the k-point index; p (int): orbital;

Returns:

The corrected orbital energy.

Module contents