horton_part.periodic.methods module

Public periodic stockholder methods.

class PeriodicAVHWPart(coordinates, numbers, grid, moldens, **options)

Bases: _PeriodicWPart

__init__(coordinates, numbers, grid, moldens, **options)

property aim_weights

property charges

do_partitioning()

name = 'avh'

class PeriodicHirshfeldIWPart(coordinates, numbers, grid, moldens, **options)

Bases: _PeriodicWPart

__init__(coordinates, numbers, grid, moldens, **options)

property aim_weights

property charges

do_partitioning()

name = 'hirshfeld-i'

class PeriodicHirshfeldWPart(coordinates, numbers, grid, moldens, **options)

Bases: _PeriodicWPart

__init__(coordinates, numbers, grid, moldens, **options)

property aim_weights

property charges

do_partitioning()

name = 'hirshfeld'

class PeriodicLISAWPart(coordinates, numbers, grid, moldens, **options)

Bases: _PeriodicWPart

__init__(coordinates, numbers, grid, moldens, **options)

property aim_weights

property charges

do_partitioning()

name = 'lisa'

class PeriodicMBISWPart(coordinates, numbers, grid, moldens, **options)

Bases: _PeriodicWPart

__init__(coordinates, numbers, grid, moldens, **options)

property aim_weights

property charges

do_partitioning()

name = 'mbis'

partition_periodic(method, coordinates, numbers, grid, density, *, basis=None, pseudo_numbers=None, threshold=1e-07, inner_threshold=1e-09, maxiter=1000, inner_maxiter=1000, density_cutoff=1e-10, mixing=0.5, avh_variant='B', solver='optimizer', return_weights=True)

Partition a periodic real-space density with a supported AIM method.