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WavefunctionCalculator

qualia_core_db::specialized_libs::chemistry_modeling

Struct WavefunctionCalculator

pub struct WavefunctionCalculator { /* private fields */ }

Expand description

Wavefunction calculator

Implementations§

impl WavefunctionCalculator

pub fn new() -> Self

pub fn method_type(&self) -> &QuantumMethodType

Borrow the quantum method type.

pub fn set_method_type(&mut self, method_type: QuantumMethodType)

Set the quantum method type.

pub fn basis_set(&self) -> &BasisSet

Borrow the basis set.

pub fn basis_set_mut(&mut self) -> &mut BasisSet

Mutably borrow the basis set.

pub fn scf_parameters(&self) -> &SCFParameters

Borrow the SCF parameters.

pub fn scf_parameters_mut(&mut self) -> &mut SCFParameters

Mutably borrow the SCF parameters.

pub fn initialize(&mut self) -> Result<(), ChemistryError>

Auto Trait Implementations§

impl Freeze for WavefunctionCalculator

impl RefUnwindSafe for WavefunctionCalculator

impl Send for WavefunctionCalculator

impl Sync for WavefunctionCalculator

impl Unpin for WavefunctionCalculator

impl UnsafeUnpin for WavefunctionCalculator

impl UnwindSafe for WavefunctionCalculator

Blanket Implementations§

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