From 67f04f5e86ff7c344cc43476bf953e34459fc410 Mon Sep 17 00:00:00 2001
From: IVinterbladh <122789457+IVinterbladh@users.noreply.github.com>
Date: Tue, 30 May 2023 17:15:37 +0200
Subject: [PATCH 1/2] Updated documentation about multipole analysis (#432)

* Updated documentation about multipole analysis

* fixed comments molecular multipole in analysis.md

* changed to italics in molecular multipoles analysis.md
---
 docs/_docs/analysis.md | 39 +++++++++++++++++++++++++++++++++++++++
 1 file changed, 39 insertions(+)

diff --git a/docs/_docs/analysis.md b/docs/_docs/analysis.md
index dfa352874..2d78325f2 100644
--- a/docs/_docs/analysis.md
+++ b/docs/_docs/analysis.md
@@ -351,6 +351,45 @@ Calculates average molecular multipolar moments and their fluctuations.
 -------------- | ----------------------
 `nstep`        | Interval between samples.
 
+The output from the multipole analysis gives the following:
+`multipole`    | Description
+-------------- | ----------------------
+ `C`           | Capacitance, eV⁻¹  
+ `Z`           | Charge/Valency, e 
+ `Z2`          | Squared charge/valency, e²
+ `μ`           | Dipole moment, eÅ 
+ `μ2`          | Squared dipole moment, (eÅ)²
+
+ The capacitance, $C$, is defined accordingly: 
+ 
+ $$ 
+ c = < z² > - < z >² 
+ $$
+ 
+ Where $Z$ is defined as the average charge/valency: 
+ 
+ $$ 
+ < z > = < \sum_i z_i > 
+ $$
+ 
+ This gives that $Z2$ is just the squared average charge/valency:
+ 
+ $$
+ < z² > = < \sum_i z²_i >
+ $$
+ 
+ Continuing, the dipole moment, $μ$ , is defined as:
+ 
+ $$
+ μ  =  < \mu > = < | \sum_i z_i (r_i - r_{cm}) | >
+ $$
+ 
+ Lastly, the $μ2$ is defined as the mean squared dipole moment:
+ 
+ $$
+ μ2 = < \mu² >
+ $$
+ 
 ### Multipole Moments
 
 For a range of atoms within a molecular group of given index, 

From 04cbd68677ba2fd8b202f9fb7b1d651d14840104 Mon Sep 17 00:00:00 2001
From: IVinterbladh <122789457+IVinterbladh@users.noreply.github.com>
Date: Wed, 31 May 2023 10:53:01 +0200
Subject: [PATCH 2/2] Update .zenodo.json with contributor (#433)

* Update .zenodo.json with contributor

* Update docs.md with contributor
---
 .zenodo.json       | 1 +
 docs/_docs/docs.md | 2 +-
 2 files changed, 2 insertions(+), 1 deletion(-)

diff --git a/.zenodo.json b/.zenodo.json
index 58eb1b950..d7207b36f 100644
--- a/.zenodo.json
+++ b/.zenodo.json
@@ -9,6 +9,7 @@
         }
     ],
     "contributors": [
+        {"type": "Researcher", "name": "Isabel Vinterbladh", "orcid": "0009-0007-0801-2611"},
         {"type": "Researcher", "name": "Jakub Smutek"},
         {"type": "Researcher", "name": "Marco Polimeni", "orcid": "0000-0002-9670-7232"},
         {"type": "Researcher", "name": "Vidar Aspelin", "orcid": "0000-0002-6888-1591"},
diff --git a/docs/_docs/docs.md b/docs/_docs/docs.md
index 63bf1f24b..a22f76067 100644
--- a/docs/_docs/docs.md
+++ b/docs/_docs/docs.md
@@ -15,7 +15,7 @@ are available.
 The development is a team effort with, in reverse chronological order,
 many valiant contributions from:
 
-_Jakub Smutek, Marco Polimeni,
+_Isabel Vinterbladh, Jakub Smutek, Marco Polimeni,
 Vidar Aspelin, Stefan Hervø-Hansen,
 Richard Chudoba, Niels Kouwenhoven,
 Coralie Pasquier, Lukáš Sukeník,