Partition

class CADMium.Partition(grid, Za, Zb, pol, Nmo_a, N_a, nu_a, Nmo_b, N_b, nu_b, optPartition={})

Bases: object

Handles calculation of all efective partiions. Provides an interface with libxc, hartree, and coulomb classes and functions

Variables

• ~Partition.grid (psgrid) – PsGrid object

• type (interaction) – {“dft”, “non-interacting”}

• ~Partition.vp_calc_type (str) – Method for calculation of the partition potential

• ~Partition.xc_family (str) – Functional family

• ~Partition.x_func_id (int) – Exchange functional id

• ~Partition.c_func_id (int) – Correlation functional id

• ~Partition.exchange – Lambda function for exchange functional

• ~Partition.correlation – Lambda function for correlation functional

• ~Partition.k_family (str) – Kinetic energy functional family

• ~Partition.ke_func_id (str) – Kinetic energy functional id

• ~Partition.ke_param (dict) – Kinetic energy parameters

• ~Partition.kinetic – Function for non-additive kinetic energy functiona

• ~Partition.inverter – Inverter Lambda function for kinetic energy

• ~Partition.hartree – Hatree Lambda function

• ~Partition.hxc_part_type (str) – {“DFT”, “non-interacting”, “overlap approximation”}

• ~Partition.kinetic_part_type – {“von-weizacker”, “inversion”, “approx kinetic energy functional”}

• ~Partition.polarization – Polarization of fragments

• ~Partition.Nf (int) – Number of fragments

• ~Partition.V – Compotent molecular potential

• ~Partition.E – Total Energies

• KSb (KSa,) – Kohn Sham objects for fragments A and B

• Zb (Za,) – Fragment nuclear charges

• vb (va,) – Fragment potentials

• nb_frac (na_frac,) – Fragment ensembles

• nu_b (nu_a,) – Mixing rations

• ~Partition.nf – Sum of fragment ensembles

• ~Partition.AB_SYM (bool) – Use of AB symmetry for homonuclear diatomics

• ~Partition.ENS_SPIN_SYM (bool) – Are the ensembles spin symmetric

• ~Partition.ISOLATED (bool) – Prescence of partition potential. Checks isolated energies

• ~Partition.FIXEDQ (bool) – Fixed local Q approximation

• ~Partition.FRACTIONAL (bool) – Allow fractional occupation of the HOMO

• ~Partition.inversion_info – Information about most recent inversion

• Beta (Alpha,) – Convergence Parameters

Methods Summary

calc_Q()	Calculate Q functions
calc_nuclear_potential()	Calculate external nuclear potentials
calc_protomolecule()	Calculate protomolecular density
calc_scale_factors()	Calculates scale factors
initialguessinvert(ispin)
mirrorAB()	Mirror fragment A to get B
partition_potential()
scf([optSCF])
vp_kinetic()
vp_nuclear()

Methods Documentation

calc_Q()

Calculate Q functions

calc_nuclear_potential()

Calculate external nuclear potentials

calc_protomolecule()

Calculate protomolecular density

calc_scale_factors()

Calculates scale factors

initialguessinvert(ispin)

mirrorAB()

Mirror fragment A to get B

partition_potential()

scf(optSCF={})

vp_kinetic()

vp_nuclear()