Struct rest::basis_io::BasInfo

source · [−]
pub struct BasInfo {
    pub bas_name: String,
    pub bas_type: String,
    pub elem_index0: usize,
    pub cint_index0: usize,
    pub cint_index1: usize,
}
Expand description

BasInfo

BasInfo contains the elemental information of each group of GTOs, including self.bas_name: The GTOs in the group has the same angular momentum. It is the name for the angularm momentum, for example, S, P, D, F, and so forth. self.bas_type: The GTOs are Primitive or Contractive self.elem_index0: The index of atom where the GTOs are located self.cint_index0: The global start index of this basis function group self.cint_index1: The number of basis functions in this group

Fields

bas_name: Stringbas_type: Stringelem_index0: usizecint_index0: usizecint_index1: usize

Implementations

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