Crate trexio 

TREXIO is an open-source file format and library developed for the storage and manipulation of data produced by quantum chemistry calculations. It was designed with the goal of providing a reliable and efficient method of storing and exchanging wave function parameters and matrix elements.

For comprehensive documentation, consult: TREXIO Documentation

The C library source code is available on GitHub: TREXIO GitHub Repository

Re-exports

pub use exit_code::ExitCode;

pub use back_end::BackEnd;

pub use bitfield::Bitfield;

Modules

back_end

Enum representing the different backends that TREXIO can employ for data storage.

bitfield

Structure representing bit fields. Mainly utilized for encapsulating determinant descriptions.

exit_code

Enumeration representing the various error codes that might be returned by function calls. These error codes are mapped to those defined in the original C TREXIO library.

Structs

File

Type representing a TREXIO file. Wraps a pointer to the underlying C structure.

Constants

PACKAGE_VERSION

A constant string representing the package version of the linked C TREXIO library.

Functions

info

Function to print out diagnostic information about the linked C TREXIO library.