atomdb.datasets.numeric package#
Numerical Hartree-Fock dataset.
Submodules#
atomdb.datasets.numeric.run module#
Numerical Hartree-Fock Data on a Grid.
- atomdb.datasets.numeric.run.eval_radial_dd_density(gradient, laplacian, points, err='ignore', tol=1e-10)#
Helper function to compute the radial second derivative of the density.
From a set of radial points \(r\), the gradient of the density, \(df/dr\), and the Laplacian of the density, :math:`
- abla^2 f`, the radial second derivative of the density is
computed as:
\[d/dr (df/dr) = \]
abla^2 f - 2/r * df/dr
- gradientnp.ndarray
Gradient of the density.
- laplaciannp.ndarray
Laplacian of the density.
- pointsnp.ndarray
Radial points where the density gradient and Laplacian are evaluated.
- errstr, optional
Error handling for division by zero.
- tolfloat, optional
Tolerance for the points close to zero.
- d2densnp.ndarray
Radial second derivative of the density.
When the points are close to zero, the radial second derivative of the density tends to infinity. In this case, this function returns zero.
- atomdb.datasets.numeric.run.load_numerical_hf_data(data_path)#
Load data from desnity.out file into a SpeciesTable.
Parameters#
- data_pathstr
Path to the directory containing a folder named raw where the desnity.out file is stored.
Returns#
- speciesdict
Dictionary of atomic species containing the information from the numeric Hartree-Fock calculation. This is energy components, grid, density, gradient, and laplacian values.
- atomdb.datasets.numeric.run.run(elem, charge, mult, nexc, dataset, datapath)#
Compile the densities from Slater orbitals database entry.