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Add libxc functional names (dftd4#234)
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marvinfriede authored Jan 23, 2024
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16 changes: 15 additions & 1 deletion README.md
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Expand Up @@ -234,7 +234,21 @@ For an overview over all command line arguments use the `--help` argument or che
## Parameters

DFT-D4 is parametrized for plenty of density functionals.
The available parameters are listed in the [parameters.toml file](https://github.com/dftd4/dftd4/blob/main/assets/parameters.toml).
The available parameters are listed in the [parameters.toml file](https://github.com/dftd4/dftd4/blob/main/assets/parameters.toml) or with the following command.

```sh
dftd4 param --list
```

While the functionals can be selected with their common names (e.g., `PBE`), the [libxc](https://www.tddft.org/programs/libxc/functionals/) names can also be used (e.g., `GGA_X_PBE:GGA_C_PBE`).

```sh
dftd4 --func PBE coord
dftd4 --func GGA_X_PBE:GGA_C_PBE coord
```

The exchange and correlation functional must be separated by a colon.
All names are case-insensitive.

You can add new functionals using to the TOML file by adding a new subtable

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2 changes: 1 addition & 1 deletion man/dftd4.1.adoc
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Expand Up @@ -88,5 +88,5 @@ Specify the functional to select the correct parameters.

== Options: param

*--list-func*::
*--list, --funcs, -l*::
List all available functionals (keywords for *-f, --func*)
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