libcint 0.2.3

FFI binding and GTO wrapper for libcint (C library)
Documentation 
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41

//! Use `libcint::prelude::*` to import this crate.

pub use crate::cint::{CInt, CIntKind, CIntOptimizer, CIntOutput, CIntSymm, CIntType};
pub use crate::cint_change::fakemol_for_charges;
pub use crate::cint_result::{CIntError, CIntErrorBase};
pub use crate::ffi::wrapper_traits::Integrator;
pub use crate::util::ShlsSlice;

// for doc testing
pub use crate::test_mol::{cint_fingerprint, cint_fp, init_c10h22_def2_qzvp, init_h2o_def2_jk, init_h2o_def2_tzvp, init_sb2me4_cc_pvtz};

/// The minimum number for a chunk to be processed in parallel by Rayon.
pub const RAYON_PAR_MIN: usize = 32;

// for developing
pub(crate) use crate::cint::*;
pub(crate) use crate::cint_result::CIntResultAPI;
pub(crate) use crate::ffi::cecp_ffi;
pub(crate) use crate::ffi::cecp_ffi::ECPOpt;
pub(crate) use crate::ffi::cint_ffi;
pub(crate) use crate::ffi::cint_ffi::CINTOpt;
pub(crate) use crate::gto::prelude_dev::*;
pub(crate) use crate::util::*;
pub(crate) use crate::{cint_error, cint_raise, cint_trace};
pub(crate) use derive_builder::{Builder, UninitializedFieldError};
pub(crate) use duplicate::duplicate_item;
pub(crate) use itertools::Itertools;
pub(crate) use num::complex::ComplexFloat;
pub(crate) use num::{Complex, ToPrimitive};
pub(crate) use rayon::prelude::*;
pub(crate) use rstsr_common::layout::exports::IndexedIterLayout;
pub(crate) use rstsr_common::prelude::*;
pub(crate) use serde::{Deserialize, Serialize};
pub(crate) use std::any::Any;
pub(crate) use std::backtrace::Backtrace;
pub(crate) use std::error::Error;
pub(crate) use std::ffi::{c_int, c_void};
pub(crate) use std::fmt::{Debug, Display, Write};
pub(crate) use std::ptr::NonNull;
pub(crate) use std::ptr::{null, null_mut};
pub(crate) use CIntType::{Cartesian, Spheric, Spinor};