Enum GediisVariant 

pub enum GediisVariant {
    RfoDiis,
    EnergyDiis,
    SimultaneousDiis,
}

GEDIIS matrix variant selection.

Variants

RfoDiis

RFO-DIIS: A[i,j] = <q_i, q_j> where q = quadratic step

EnergyDiis

Energy-DIIS: A[i,j] = g_i·R_i + g_j·R_j - g_i·R_j - g_j·R_i

SimultaneousDiis

Simultaneous: EnDIS + 0.5*(g_i·g_i/H + g_j·g_j/H)

Trait Implementations

impl Clone for GediisVariant

fn clone(&self) -> GediisVariant

Returns a duplicate of the value.

fn clone_from(&mut self, source: &Self)

Performs copy-assignment from source.

impl Debug for GediisVariant

fn fmt(&self, f: &mut Formatter<'_>) -> Result

Formats the value using the given formatter.

impl Default for GediisVariant

fn default() -> GediisVariant

Returns the “default value” for a type.

impl PartialEq for GediisVariant

fn eq(&self, other: &GediisVariant) -> bool

Tests for self and other values to be equal, and is used by ==.

fn ne(&self, other: &Rhs) -> bool

Tests for !=. The default implementation is almost always sufficient, and should not be overridden without very good reason.

impl Copy for GediisVariant

impl Eq for GediisVariant

impl StructuralPartialEq for GediisVariant