# gfn0

**Repository Path**: canleng/gfn0

## Basic Information

- **Project Name**: gfn0
- **Description**: No description available
- **Primary Language**: Unknown
- **License**: GPL-3.0
- **Default Branch**: main
- **Homepage**: None
- **GVP Project**: No

## Statistics

- **Stars**: 0
- **Forks**: 0
- **Created**: 2025-01-27
- **Last Updated**: 2025-01-27

## Categories & Tags

**Categories**: Uncategorized

**Tags**: None

## README


# GFN0-xTB

This repository contains a standalone implementation of
the GFN0-xTB method (<https://doi.org/10.26434/chemrxiv.8326202.v1>), 
adapted from the [`xtb` code](https://github.com/grimme-lab/xtb).

The default CMake and meson builds compile a statically linked library (`libgfn0.a`) that can be linked in other projects.

[`main.f90`](testprog/main.f90) in [`testprog/`](testprog/) demonstrates the in-code usage.


---

## Building the Project

Make sure you have the following dependencies installed:

- CMake and `make`, or meson and ninja build systems
- Fortran and C compilers (e.g., `gfortran`/`gcc` or `ifort`/`icc`)

### Instructions

Follow these steps to build the project:

1. Create a build directory and navigate to it
   ```bash
   mkdir _build
   cd _build
   ```

2. Export the compilers (here for example `ifort`/`icc`) and depending on your chosen build system   set up the build:
   - generate the build files using CMake:
     ```bash
     FC=ifort CC=icc cmake ..
     ```
   - generate the build files using meson:
     ```bash
     FC=ifort CC=icc meson ..
     ```
   I you wish to build the test-binary, add `-Dbuild_exe=true` to either the `cmake` or `meson`      setup command.


3. Depending on your chosen build system, build the project. If you have multiple cores/processors,  you can speed up the build process by specifying the number of cores to use with the `-j` option.    For example, to use 4 cores:
   - With CMake/`make`:
     ```shell
     make -j4
     ```
   - With meson/`ninja`:
     ```shell
     ninja -j4
     ```
### Cleaning the Build

To clean the build files, simply delete the `build` directory:

```shell
rm -rf _build
```