qimpy.dft.ions.Pseudopotential

class Pseudopotential(filename)

Bases: object

Specification of electron-ion interactions. Contains for local potential, nonlocal projectors and atomic orbitals. Currently supports norm-conserving pseudopotentials.

Parameters:: filename (str) –

__init__(filename)

Read pseudopotential from file.

Parameters:: filename (str) – File to read pseudopotential from. Currently, only norm-conserving UPF files are supported.
Return type:: None

Methods

`__init__`	Read pseudopotential from file.
`dE_drho_basis`	Get Pulay correction dE/drho_basis, if available.
`n_atomic_orbitals`	Number of orbitals per atom.
`update`	Update to support calculation of G upto Gmax.

Attributes

`n_orbital_projectors`	Number of projectors used to generate atomic orbitals.
`n_projectors`	Number of projectors per atom (including m quantum numbers).
`element`	Chemical symbol of element
`atomic_number`	Atomic number of element
`is_paw`	Whether this is a PAW pseudopotential
`is_ultrasoft`	Whether this is an ultrasoft pseudopotential
`Z`	Pseudo-atomic number i.e. number of valence electrons / atom.
`l_max`	Maximum angular momentum quantum number
`r`	Radial grid
`dr`	Radial grid spacings / integration weights
`rho_atom`	Atomic reference electron density
`n_core`	Partial core density
`Vloc`	Local potential (short-ranged part)
`ion_width`	Gaussian width to extract long-ranged part of Vloc
`beta`	Nonlocal projectors
`psi`	Atomic orbitals
`is_relativistic`	Whether this is a relativistic pseudopotential
`j_beta`	l+s of projectors (if relativistic)
`j_psi`	l+s of atomic orbitals (if relativistic)
`eig_psi`	Energy eigenvalue of each atomic orbital
`D`	Descreened nonlocal pseudopotential matrix
`Gmax`	Current reciprocal space extent of radial functions
`pqn_beta`	quantum numbers for projectors
`pqn_psi`	quantum numbers for orbitals
`pulay_data`	Pulay correction data for finite ke cutoff

dE_drho_basis(ke_cutoff)

Get Pulay correction dE/drho_basis, if available. Here, rho_basis is defined as the number of plane-wave basis functions per unit cell volume.

Parameters:: ke_cutoff (float) –
Return type:: float

n_atomic_orbitals(n_spinor)

Number of orbitals per atom.

Parameters:: n_spinor (int) –
Return type:: int

update(Gmax, ion_width, comm)

Update to support calculation of G upto Gmax. Along with radial function transformations, also update the range separation of Vloc to be consistent with specified ion_width. Parallelize transformations of radial functions over comm.

Parameters:

Gmax (float) –
ion_width (float) –
comm (Comm) –

Return type:

None

D: Tensor: Descreened nonlocal pseudopotential matrix

Gmax: float: Current reciprocal space extent of radial functions

Vloc: RadialFunction: Local potential (short-ranged part)

Z: float: Pseudo-atomic number i.e. number of valence electrons / atom

atomic_number: int: Atomic number of element

beta: RadialFunction: Nonlocal projectors

dr: Tensor: Radial grid spacings / integration weights

eig_psi: ndarray: Energy eigenvalue of each atomic orbital

element: str: Chemical symbol of element

ion_width: float: Gaussian width to extract long-ranged part of Vloc

is_paw: bool: Whether this is a PAW pseudopotential

is_relativistic: bool: Whether this is a relativistic pseudopotential

is_ultrasoft: bool: Whether this is an ultrasoft pseudopotential

j_beta: Tensor | None: l+s of projectors (if relativistic)

j_psi: Tensor | None: l+s of atomic orbitals (if relativistic)

l_max: int: Maximum angular momentum quantum number

n_core: RadialFunction: Partial core density

property n_orbital_projectors: int: Number of projectors used to generate atomic orbitals. This is same as the number of atomic orbitals in non-spinorial mode, exactly half that for non-relativistic pseudopotentials in spinorial mode and smaller than the number of atomic orbitals by the number of l = 0 orbitals for relativistic pseudopotentials.

property n_projectors: int: Number of projectors per atom (including m quantum numbers).

pqn_beta: PseudoQuantumNumbers: quantum numbers for projectors

pqn_psi: PseudoQuantumNumbers: quantum numbers for orbitals

psi: RadialFunction: Atomic orbitals

pulay_data: ndarray | None: Pulay correction data for finite ke cutoff

r: Tensor: Radial grid

rho_atom: RadialFunction: Atomic reference electron density