Struct HfConfig 

pub struct HfConfig {
    pub max_scf_iter: usize,
    pub diis_size: usize,
    pub n_cis_states: usize,
    pub corrections: bool,
}

Configuration for HF-3c calculation.

Fields

max_scf_iter: usize

Maximum SCF iterations.

diis_size: usize

DIIS subspace size.

n_cis_states: usize

Number of CIS excited states to compute (0 = skip CIS).

corrections: bool

Include empirical corrections (D3, gCP, SRB).

Trait Implementations

impl Clone for HfConfig

fn clone(&self) -> HfConfig

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for HfConfig

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

Formats the value using the given formatter.

impl Default for HfConfig

fn default() -> Self

Returns the “default value” for a type.

impl<'de> Deserialize<'de> for HfConfig

fn deserialize<__D>(__deserializer: __D) -> Result<Self, __D::Error>

where __D: Deserializer<'de>,

Deserialize this value from the given Serde deserializer.

impl Serialize for HfConfig

fn serialize<__S>(&self, __serializer: __S) -> Result<__S::Ok, __S::Error>

where __S: Serializer,

Serialize this value into the given Serde serializer.