| Procedure | Location | Procedure Type | Description |
|---|---|---|---|
| atomXC | gridxc_atom | Subroutine | Finds total exchange-correlation energy and potential for a spherical electron density distribution. |
| cellXC | gridxc_cell | Subroutine | Finds total exchange-correlation energy and potential in a periodic cell. |
| clean_spline | gridxc_interpolation | Subroutine | |
| derivative | gridxc_mesh1D | Function | |
| evaluate_spline | gridxc_interpolation | Subroutine | |
| fft_gpfa | gridxc_fft_gpfa | Interface | |
| fft_gpfa_ez | gridxc_fft_gpfa | Interface | |
| generate_spline | gridxc_interpolation | Interface | |
| get_mesh | gridxc_mesh1D | Subroutine | |
| get_n | gridxc_mesh1D | Function | |
| getXC | gridxc_xcmod | Subroutine | Returns the xc functional(s) information previously set and stored in the module variables. |
| gpfa | gridxc_gpfa_core_sp | Interface | |
| gpfa | gridxc_gpfa_core_dp | Interface | |
| gridxc_init | gridxc_config | Subroutine | Initialization routine. The |
| HSEXC | gridxc_hybrids | Subroutine | |
| integral | gridxc_mesh1D | Function | |
| interpolation_local | gridxc_mesh1D | Function | |
| locate | gridxc_mesh1D | Function | |
| nfft | gridxc_fft_gpfa | Subroutine | |
| numerov | gridxc_mesh1D | Subroutine | |
| PBE0XC | gridxc_hybrids | Subroutine | |
| polint | gridxc_interpolation | Subroutine | |
| set_interpolation | gridxc_mesh1D | Subroutine | |
| set_mesh | gridxc_mesh1D | Subroutine | |
| SETGPFA | gridxc_fft_gpfa | Subroutine | |
| SETGPFA_check | gridxc_fft_gpfa | Subroutine | |
| setXC | gridxc_xcmod | Subroutine | Sets the xc functional(s) to be used by atomxc and/or cellxc. The allowed functional/author values can be seen here. Usage example: |
| setXC_family_authors | gridxc_xcmod | Subroutine | Sets a single XC functional in family/author style. It can only be used for built-in functionals and 'XC' libXC functionals |
| setXC_libxc_ids | gridxc_xcmod | Subroutine | Sets the XC info using libxc numerical codes. It can only be used if LibXC support is compiled in |
| spline | gridxc_interpolation | Interface | |
| splint | gridxc_interpolation | Interface | |
| wall_time | gridxc_walltime | Subroutine | |
| xwpbe | gridxc_xwpbe | Subroutine |