Changeset a4b917 for doc/userguide

Timestamp:

Sep 13, 2025, 2:43:45 PM (6 weeks ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

Candidate_v1.7.0, stable

Children:

85dd16

Parents:

a0d8aa

git-author:

Frederik Heber <frederik.heber@…> (08/17/25 17:42:07)

git-committer:

Frederik Heber <frederik.heber@…> (09/13/25 14:43:45)

Message:

Adds add and remove potential actions.

• DOC: Adds missing actions to userguide.
• TESTS: added actions test case with undo, redo and various cases.

File:

• doc/userguide/userguide.xml (modified) (1 diff)

doc/userguide/userguide.xml

@@ -2346 +2346 @@
         evaluations of terms of the many-body expansion of the Born-Oppenheimer
         surface of the full system.</para>
+        <section xml:id="potentials.add-potential">
+          <title xml:id="potentials.add-potential.title">Adding potentials</title>
+          <para>First of all, potentials can be added using</para>
+          <programlisting>
+  ... --add-potential Morse \
+      --potential-charges 8 1
+          </programlisting>
+          <para>This will add a "Morse" potential between the elements carbon(8) and
+          hydrogen(1) (the order <emph>not</emph> always irrelevant. Here, for this
+          pair potential it is).</para>
+        </section>
+        <section xml:id="potentials.remove-potential">
+          <title xml:id="potentials.remove-potential.title">Removing potentials</title>
+          <para>And similarly, potentials can be removed using</para>
+          <programlisting>
+  ... --remove-potential Morse \
+      --potential-charges 8 1
+          </programlisting>
+          <para>This will remove a "Morse" potential between the elements carbon(8) and
+          hydrogen(1).</para>
+          <note>Typically, however, you do not want to add potentials this way. They
+          lack the parametrization that make them any useful. In the following, we
+          present more actions for fitting the potential to calculcated energies and
+          forces and thus obtaining such a useful parametrization.</note>
+        </section>
         <section xml:id="potentials.fit-potential">
           <title xml:id="potentials.fit-potential.title">Fitting empirical potentials</title>