Enum BufferRole 

pub enum BufferRole {
    Atoms,
    BasisFunctions,
    Primitives,
    OverlapMatrix,
    KineticMatrix,
    NuclearMatrix,
    CoreHamiltonian,
    DensityMatrix,
    FockMatrix,
    TwoElectronIntegrals,
    ScfParams,
    MatrixParams,
    EspGrid,
    OrbitalGrid,
}

Buffer role classification for slot tracking and reuse.

Variants

Atoms

Atom position + parameter data (read-only).

BasisFunctions

Basis function descriptors (read-only).

Primitives

Gaussian primitive contraction table (read-only).

OverlapMatrix

Overlap matrix S (read-write).

KineticMatrix

Kinetic energy matrix T (read-write).

NuclearMatrix

Nuclear attraction matrix V (read-write).

CoreHamiltonian

Core Hamiltonian H = T + V (read-write).

DensityMatrix

Density matrix P (read-write).

FockMatrix

Fock matrix F (read-write).

TwoElectronIntegrals

Two-electron integral buffer (read-write, large).

ScfParams

SCF parameters uniform (uniform).

MatrixParams

Matrix dimension parameters (uniform).

EspGrid

ESP grid output (read-write).

OrbitalGrid

Orbital grid output (read-write).

Implementations

impl BufferRole

pub fn is_uniform(&self) -> bool

Whether this buffer is a uniform buffer (vs storage buffer).

Trait Implementations

impl Clone for BufferRole

fn clone(&self) -> BufferRole

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for BufferRole

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

Formats the value using the given formatter.

impl Hash for BufferRole

fn hash<__H: Hasher>(&self, state: &mut __H)

Feeds this value into the given Hasher.

fn hash_slice<H>(data: &[Self], state: &mut H)

where H: Hasher, Self: Sized,

Feeds a slice of this type into the given Hasher.

impl PartialEq for BufferRole

fn eq(&self, other: &BufferRole) -> 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 BufferRole

impl Eq for BufferRole

impl StructuralPartialEq for BufferRole