Struct rest::basis_io::Basis4Elem

pub struct Basis4Elem {
    pub electron_shells: Vec<BasCell>,
    pub references: Option<Vec<RefCell>>,
    pub global_index: (usize, usize),
}

#Basis4Elem Basis4Elem contains all informations of the GTO basis functions located in a given element self.electron_shells: the GTO basis functions organized cell by cell BasCell self.references: The reference of each basis cell. self.global_index: The global index for the given atom

Fields

electron_shells: Vec<BasCell>

references: Option<Vec<RefCell>>

global_index: (usize, usize)

Implementations

impl Basis4Elem

pub fn parse_json(json: &String) -> Result<Basis4Elem>

pub fn parse_json_from_file(
    file_name: String,
    cint_type: &CintType
) -> Result<Basis4Elem>

pub fn to_numgrid_io(&self) -> (HashMap<usize, f64>, f64)

Trait Implementations

impl Clone for Basis4Elem

fn clone(&self) -> Basis4Elem

Returns a copy of the value.

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

Performs copy-assignment from source.

impl Debug for Basis4Elem

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

Formats the value using the given formatter.