The quantities the SCC Hamiltonian is built from, bundled so they can be mixed as one vector between iterations. More...

#include <scc_state.h>

Collaboration diagram for occ::xtb::SccMixerState:

[legend]

Public Member Functions
Eigen::Index	size () const

Vec	pack () const

void	unpack (const Vec &packed)

void	damp_toward (const SccMixerState &fresh, double factor)
	Move each channel a fraction `1 - factor` of the way toward `fresh`.

double	max_change (const SccMixerState &other) const
	Largest absolute per-element difference across all active channels — the SCC's charge-convergence metric.

Static Public Member Functions
static SccMixerState	zero (int n_shells, int n_atoms, bool magnetization, bool multipoles)
	Allocate the requested channels, zeroed.

Public Attributes
Vec	shell_charges

Vec	magnetization

CammMoments	multipoles

Detailed Description

The quantities the SCC Hamiltonian is built from, bundled so they can be mixed as one vector between iterations.

Anything left out of the mixer is fed back undamped and free to oscillate, so every input to H belongs here: shell charges always, the shell magnetization when spin-unrestricted, and the CAMM atomic multipoles when the anisotropic terms are on. Unused channels stay empty and cost nothing.

Member Function Documentation

◆ damp_toward()

void occ::xtb::SccMixerState::damp_toward	(	const SccMixerState &	fresh,
		double	factor
	)

Move each channel a fraction 1 - factor of the way toward fresh.

◆ max_change()

double occ::xtb::SccMixerState::max_change ( const SccMixerState & other ) const

Largest absolute per-element difference across all active channels — the SCC's charge-convergence metric.

◆ pack()

Vec occ::xtb::SccMixerState::pack ( ) const

◆ size()

Eigen::Index occ::xtb::SccMixerState::size ( ) const

◆ unpack()

void occ::xtb::SccMixerState::unpack ( const Vec & packed )

◆ zero()

static SccMixerState occ::xtb::SccMixerState::zero	(	int	n_shells,
		int	n_atoms,
		bool	magnetization,
		bool	multipoles
	)

static

Allocate the requested channels, zeroed.

Member Data Documentation

◆ magnetization

Vec occ::xtb::SccMixerState::magnetization

◆ multipoles

CammMoments occ::xtb::SccMixerState::multipoles

◆ shell_charges

Vec occ::xtb::SccMixerState::shell_charges

The documentation for this struct was generated from the following file:

/home/runner/work/occ/occ/include/occ/xtb/scc_state.h

Public Member Functions

Static Public Member Functions

Public Attributes