Enum qsym2::interfaces::input::ao_basis::InputShellOrder

pub enum InputShellOrder {
    PureIncreasingm,
    PureDecreasingm,
    PureCustom(Vec<i32>),
    CartLexicographic,
    CartQChem,
    CartCustom(Vec<(u32, u32, u32)>),
}

Serialisable/deserialisable enumerated type to indicate the type of the angular functions in a shell and how they are ordered.

Variants

PureIncreasingm

This variant indicates that the angular functions are real solid harmonics arranged in increasing $m$ order.

PureDecreasingm

This variant indicates that the angular functions are real solid harmonics arranged in decreasing $m$ order.

PureCustom(Vec<i32>)

This variant indicates that the angular functions are real solid harmonics arranged in a custom order specified by the $m_l$ values.

CartLexicographic

This variant indicates that the angular functions are Cartesian functions arranged in lexicographic order.

CartQChem

This variant indicates that the angular functions are Cartesian functions arranged in Q-Chem order.

CartCustom(Vec<(u32, u32, u32)>)

This variant indicates that the angular functions are Cartesian functions arranged in a custom order specified by the ordered exponent tuples.

Implementations

impl InputShellOrder

pub fn to_shell_order(&self, l: u32) -> ShellOrder

Converts the InputShellOrder to a corresponding ShellOrder.

Trait Implementations

impl Clone for InputShellOrder

fn clone(&self) -> InputShellOrder

Returns a copy of the value.

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

Performs copy-assignment from source.

impl Debug for InputShellOrder

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

Formats the value using the given formatter.

impl<'de> Deserialize<'de> for InputShellOrder

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

where __D: Deserializer<'de>,

Deserialize this value from the given Serde deserializer.

impl Serialize for InputShellOrder

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

where __S: Serializer,

Serialize this value into the given Serde serializer.