Struct CIntOpt 

pub struct CIntOpt {
    pub(crate) optimizer: CIntOptimizer,
    pub(crate) intor: &'static str,
    pub(crate) nbas: usize,
    pub(crate) max_l: c_int,
    pub(crate) necpbas: usize,
}

A built libcint optimizer with provenance, suitable for reuse.

libcint’s optimizers hold prescreening tables (pairdata, nonzero contraction maps, angular-momentum index arrays) that cost O(nbas²) to build. Build one with CInt::get_cintopt and pass it by reference to IntegrateArgs::cintopt / IntorCrossArgs::cintopt instead of letting the engine rebuild it on every call — the typical case is J/K build that evaluates the same integral in many shell batches.

Validity

The handle is only valid for the molecule and integrator it was built from: rebuild it after any change of atm, bas, ecpbas or env. It is Send and Sync (libcint only reads it during evaluation); wrap it in std::sync::Arc if it must be shared between several owners.

Fields

optimizer: CIntOptimizer

intor: &'static str

nbas: usize

max_l: c_int

necpbas: usize

Implementations

impl CIntOpt

pub fn intor(&self) -> &'static str

Integrator name this optimizer was built for, e.g. "int2e_ip1".

pub fn nbas(&self) -> usize

Number of shells the optimizer was built for.

For ECP-bearing molecules this is the merged shell count (basis plus ECP shells), i.e. what the C constructor saw.

pub fn as_raw(&self) -> &CIntOptimizer

Low-level handle, e.g. for CInt::integral_block.

pub fn as_ptr(&self) -> *const c_void

Raw pointer to the underlying CINTOpt / ECPOpt.

Trait Implementations

impl Debug for CIntOpt

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

Formats the value using the given formatter.