Struct SkParams 

pub struct SkParams {
    pub v_ss_sigma: Option<f64>,
    pub v_sp_sigma: Option<f64>,
    pub v_pp_sigma: Option<f64>,
    pub v_pp_pi: Option<f64>,
    pub v_sd_sigma: Option<f64>,
    pub v_pd_sigma: Option<f64>,
    pub v_pd_pi: Option<f64>,
    pub v_dd_sigma: Option<f64>,
    pub v_dd_pi: Option<f64>,
    pub v_dd_delta: Option<f64>,
}

Slater-Koster two-center integral parameters for a pair of atoms.

Contains the hopping parameters $V_{ll’m}$ where $l,l’$ are orbital angular momenta and $m$ is the magnetic quantum number. The parameters follow the standard Slater-Koster notation:

• $V_{ss\sigma}$: s-s sigma bond
• $V_{sp\sigma}$: s-p sigma bond
• $V_{pp\sigma}$, $V_{pp\pi}$: p-p sigma and pi bonds
• $V_{sd\sigma}$: s-d sigma bond
• $V_{pd\sigma}$, $V_{pd\pi}$: p-d sigma and pi bonds
• $V_{dd\sigma}$, $V_{dd\pi}$, $V_{dd\delta}$: d-d bonds

Fields

v_ss_sigma: Option<f64>

$V_{ss\sigma}$ - s-s sigma bond integral

v_sp_sigma: Option<f64>

$V_{sp\sigma}$ - s-p sigma bond integral

v_pp_sigma: Option<f64>

$V_{pp\sigma}$ - p-p sigma bond integral

v_pp_pi: Option<f64>

$V_{pp\pi}$ - p-p pi bond integral

v_sd_sigma: Option<f64>

$V_{sd\sigma}$ - s-d sigma bond integral

v_pd_sigma: Option<f64>

$V_{pd\sigma}$ - p-d sigma bond integral

v_pd_pi: Option<f64>

$V_{pd\pi}$ - p-d pi bond integral

v_dd_sigma: Option<f64>

$V_{dd\sigma}$ - d-d sigma bond integral

v_dd_pi: Option<f64>

$V_{dd\pi}$ - d-d pi bond integral

v_dd_delta: Option<f64>

$V_{dd\delta}$ - d-d delta bond integral

Trait Implementations

impl Clone for SkParams

fn clone(&self) -> SkParams

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for SkParams

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

Formats the value using the given formatter.

impl Default for SkParams

fn default() -> SkParams

Returns the “default value” for a type.

impl Copy for SkParams