From 89cdb4a863cecba60d6433e738da45c3c2c89135 Mon Sep 17 00:00:00 2001 From: "Michael F. Herbst" Date: Wed, 27 Nov 2024 10:51:13 +0100 Subject: [PATCH] Update documentation --- docs/src/index.md | 22 ++++++++++++++++++++-- 1 file changed, 20 insertions(+), 2 deletions(-) diff --git a/docs/src/index.md b/docs/src/index.md index 261cd29..4757873 100644 --- a/docs/src/index.md +++ b/docs/src/index.md @@ -53,11 +53,29 @@ for (k, v) in family end ``` -For a list of available identifiers see +## Available keys and naming convention +A list of available pseudopotential identifiers is available as ```@example index-example PseudoPotentialData.family_identifiers() ``` -More details on the meaning of these keys is given in the README of the + +The naming convention is as that each pseudo family name consists +of a list of fields, which are concatenated using a `.` (dot). +These are: +1. An identifier for the pseudo family (like `dojo` for the [PseudoDojo](http://www.pseudo-dojo.org/) family of potentials. +2. The type of pseudopotential (`nc`: norm-conserving, `us`: ultrasoft, `paw`: projected augmented wave) +3. Details on the level of relativistic effects employed when generating the pseudo (`fr`: Full relativistic, `sr`: Scalar relativistic, `nr`: No relativistic) +4. The functional for which the pseudopotential was prepared +5. The version of the pseudopotential construction (with version points replaced by underscores) +6. The program used to generate the pseudopotential +7. Some additional comments specifying the pseudopotential. + E.g. for PseudoDojo potentials there is usually a `stringent` version + (requiring slightly larger cutoffs) and a `standard` version being a bit softer. +8. The format of the pseudopotential files in this library. + +More details on the meaning of these keys +will be provided at a later stage. +Some information is also available in the README of the [PseudoLibrary](https://github.com/JuliaMolSim/PseudoLibrary/blob/7c4b71a3b9d70a229d757aa6d546ef22b83a85a9/README.md) repository.