From f618c41420aed8f9381cec7c60a195ffa53af125 Mon Sep 17 00:00:00 2001 From: Paul Saxe Date: Thu, 18 Jan 2024 18:47:18 -0500 Subject: [PATCH] Added new property: scaled dipole --- dftbplus_step/metadata.py | 9 +++++++++ 1 file changed, 9 insertions(+) diff --git a/dftbplus_step/metadata.py b/dftbplus_step/metadata.py index 5df552f..ea478b9 100644 --- a/dftbplus_step/metadata.py +++ b/dftbplus_step/metadata.py @@ -99,6 +99,15 @@ "dimensionality": [3, "nspins"], "type": "float", }, + "scaled_dipole": { + "calculation": [ + "energy", + "optimization", + ], + "description": "The scaled dipole moments of the system", + "dimensionality": [3, "nspins"], + "type": "float", + }, "eigenvalues": { "calculation": [ "energy",