Struct rust_libcint::CINTR2CDATA

pub struct CINTR2CDATA { /* fields omitted */ }

Implementations

impl CINTR2CDATA

A new type that groups all necessary data to communicate with libcint

Examples

use rust_libcint::{CINT2CDATA,CintType};
let mut atm: Vec<Vec<i32>> = vec![];
atm.push(vec![2,0,0,0,0,0]);
let mut bas: Vec<Vec<i32>> = vec![];
bas.push(vec![0,1,1,1,1,3,4,0]);
bas.push(vec![0,2,1,1,1,5,6,0]);
let mut env: Vec<f64> = vec![0.0,0.0,0.0,2.0,1.0,1.5,0.5];
let mut cint_data = rust_libcint::CINTR2CDATA::new();
cint_data.initial_r2c(&atm,1,&bas,2,env);

2-electron analytic integrals for the shperic Gaussian-type orbitals

cint_data.set_cint_type(CintType::Spheric);
cint_data.cint2e_optimizer_rust();
let buf = cint_data.cint_ijkl(0,1,1,0);
let mut v1:f64=0.0;
println!("{:?}",&buf);
&buf.into_iter().for_each(|i| {v1 += i.abs()});
println!("v1: {}",v1);

the overlap integrals for the shperic Gaussian-type orbitals

cint_data.cint_del_optimizer_rust();
cint_data.set_cint_type(CintType::Spheric);
cint_data.cint1e_ovlp_optimizer_rust();
let buf = cint_data.cint_ijovlp(0,1);
let mut v1:f64=0.0;
println!("{:?}",&buf);
&buf.into_iter().for_each(|i| {v1 += i.abs()});
println!("v1: {}",v1);

the kinetic integrals for the cartesian Gaussian-type orbitals

cint_data.cint_del_optimizer_rust();
cint_data.set_cint_type(CintType::Cartesian);
cint_data.cint1e_kin_optimizer_rust();
let buf = cint_data.cint_ijkin(0,1);
let mut v1:f64=0.0;
println!("{:?}",&buf);
&buf.into_iter().for_each(|i| {v1 += i.abs()});
println!("v1: {}",v1);

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>