3.9.1. horton.part.base – Base classes for (atoms-in-molecules) partitioning algorithms¶
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class
horton.part.base.Part(coordinates, numbers, pseudo_numbers, grid, moldens, spindens, local, lmax)¶ Bases:
horton.cache.JustOnceClassArguments:
- coordinates
- An array (N, 3) with centers for the atom-centered grids.
- numbers
- An array (N,) with atomic numbers.
- pseudo_numbers
- An array (N,) with effective charges. When set to None, this defaults to``numbers.astype(float)``.
- grid
- The integration grid
- moldens
- The spin-summed electron density on the grid.
- spindens
- The spin difference density on the grid. (Can be None)
- local
- Whether or not to use local (non-periodic) subgrids for atomic integrals.
- lmax
- The maximum angular momentum in multipole expansions.
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__getitem__(key)¶
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__init__(coordinates, numbers, pseudo_numbers, grid, moldens, spindens, local, lmax)¶ Arguments:
- coordinates
- An array (N, 3) with centers for the atom-centered grids.
- numbers
- An array (N,) with atomic numbers.
- pseudo_numbers
- An array (N,) with effective charges. When set to None, this defaults to``numbers.astype(float)``.
- grid
- The integration grid
- moldens
- The spin-summed electron density on the grid.
- spindens
- The spin difference density on the grid. (Can be None)
- local
- Whether or not to use local (non-periodic) subgrids for atomic integrals.
- lmax
- The maximum angular momentum in multipole expansions.
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clear()¶ Discard all cached results, e.g. because wfn changed
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compute_pseudo_population(index)¶
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do_all()¶ Computes all properties and return a list of their keys.
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do_charges()¶
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do_moments()¶
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do_partitioning()¶
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do_populations()¶
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do_spin_charges()¶
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get_grid(index=None)¶ Return an integration grid
Optional arguments:
- index
- The index of the atom. If not given, a grid for the entire system is returned. If self.local is False, a full system grid is always returned.
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get_memory_estimates()¶
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get_moldens(index=None, output=None)¶
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get_spindens(index=None, output=None)¶
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get_wcor(index)¶ Return the weight corrections on a grid
See get_grid for the meaning of the optional arguments
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to_atomic_grid(index, data)¶
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update_at_weights()¶ Updates the at_weights arrays in the case (and all related arrays)
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cache¶
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coordinates¶
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grid¶
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linear= False¶
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lmax¶
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local¶
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name= None¶
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natom¶
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numbers¶
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pseudo_numbers¶
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class
horton.part.base.WPart(coordinates, numbers, pseudo_numbers, grid, moldens, spindens=None, local=True, lmax=3)¶ Bases:
horton.part.base.PartArguments:
- coordinates
- An array (N, 3) with centers for the atom-centered grids.
- numbers
- An array (N,) with atomic numbers.
- pseudo_numbers
- An array (N,) with effective charges. When set to None, this defaults to``numbers.astype(float)``.
- grid
- A Molecular integration grid. This must be a BeckeMolGrid instance with mode==’keep’ or mode==’only’.
- moldens
- The spin-summed electron density on the grid.
Optional arguments:
- spindens
- The spin difference density on the grid.
- local
- If
True: use the proper atomic grid for each AIM integral. IfFalse: use the entire molecular grid for each AIM integral. - lmax
- The maximum angular momentum in multipole expansions.
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__getitem__(key)¶
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__init__(coordinates, numbers, pseudo_numbers, grid, moldens, spindens=None, local=True, lmax=3)¶ Arguments:
- coordinates
- An array (N, 3) with centers for the atom-centered grids.
- numbers
- An array (N,) with atomic numbers.
- pseudo_numbers
- An array (N,) with effective charges. When set to None, this defaults to``numbers.astype(float)``.
- grid
- A Molecular integration grid. This must be a BeckeMolGrid instance with mode==’keep’ or mode==’only’.
- moldens
- The spin-summed electron density on the grid.
Optional arguments:
- spindens
- The spin difference density on the grid.
- local
- If
True: use the proper atomic grid for each AIM integral. IfFalse: use the entire molecular grid for each AIM integral. - lmax
- The maximum angular momentum in multipole expansions.
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clear()¶ Discard all cached results, e.g. because wfn changed
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compute_pseudo_population(index)¶
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do_all()¶ Computes all properties and return a list of their keys.
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do_charges()¶
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do_density_decomposition()¶
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do_hartree_decomposition()¶
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do_moments()¶
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do_partitioning()¶
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do_populations()¶
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do_spin_charges()¶
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get_grid(index=None)¶ Return an integration grid
Optional arguments:
- index
- The index of the atom. If not given, a grid for the entire system is returned. If self.local is False, a full system grid is always returned.
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get_memory_estimates()¶
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get_moldens(index=None, output=None)¶
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get_spindens(index=None, output=None)¶
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get_wcor(index)¶ Return the weight corrections on a grid
See get_grid for the meaning of the optional arguments
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to_atomic_grid(index, data)¶
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update_at_weights()¶ Updates the at_weights arrays in the case (and all related arrays)
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cache¶
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coordinates¶
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grid¶
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linear= False¶
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lmax¶
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local¶
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name= None¶
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natom¶
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numbers¶
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pseudo_numbers¶