Struct CINTR2CDATA 

pub struct CINTR2CDATA { /* private fields */ }

Implementations

impl CINTR2CDATA

pub fn new() -> CINTR2CDATA

create a new, empty CINTR2CDATA.

pub fn set_cint_type(&mut self, ctype: CintType)

pub fn initial_r2c( &mut self, atm: &Vec<Vec<i32>>, natm: i32, bas: &Vec<Vec<i32>>, nbas: i32, env: Vec<f64>, )

pub fn final_c2r(&mut self)

pub fn cint_del_optimizer_rust(&mut self)

pub fn cint2e_optimizer_rust(&mut self)

pub fn cint1e_ovlp_optimizer_rust(&mut self)

pub fn cint1e_nuc_optimizer_rust(&mut self)

pub fn cint1e_kin_optimizer_rust(&mut self)

pub fn cint_cgto_rust(&self, index: i32) -> i32

pub fn cint_ijkl(&mut self, i: i32, j: i32, k: i32, l: i32) -> Vec<f64>

pub fn cint_ijovlp(&mut self, i: i32, j: i32) -> Vec<f64>

pub fn cint_ijnuc(&mut self, i: i32, j: i32) -> Vec<f64>

pub fn cint_ijkin(&mut self, i: i32, j: i32) -> Vec<f64>