Fixes and new capabilities

bastonero · Feb 12, 2024 · e96b304 · e96b304
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Showing 3 changed files with 5 additions and 5 deletions.
diff --git a/docs/source/topics/conventions.md b/docs/source/topics/conventions.md
@@ -15,7 +15,7 @@ parenthesis we give the corresponding attributes to access quantity via the {{ v
     3. Atomic displacements index.
 
 - Non-linear optical susceptibility (`nlo_susceptibility`): in units of pm/V; 3rd rank tensors, with equivalent indices.
-- Raman tensors (`raman_tensors`): in units of 1/Angstrom; array with 4 indices, respectively:
+- Raman tensors (`raman_tensors`): in units of 4pi/Angstrom; array with 4 indices, respectively:
 
     1. Atomic index.
     2. Atomic displacements index.

diff --git a/src/aiida_vibroscopy/calculations/numerical_derivatives_utils.py b/src/aiida_vibroscopy/calculations/numerical_derivatives_utils.py
@@ -194,11 +194,11 @@ def compute_susceptibility_derivatives(
     preprocess_data: PreProcessData, electric_field: orm.Float, diagonal_scale: orm.Float, accuracy_order: orm.Int,
     **kwargs
 ) -> dict:
-    """Return the Raman (1/Angstrom) and the non-linear optical susceptibility (pm/V) tensors.
+    """Return the Raman (4pi/Angstrom) and the non-linear optical susceptibility (pm/V) tensors.
 
     ..note:
         * If the numerical accuracy order is greater than 2, arrays at lower orders are given as well.
-        * Units are 1/Angstrom for Raman tensors, normalized using the UNITCELL volume.
+        * Units are 4pi/Angstrom for Raman tensors, normalized using the UNITCELL volume.
         * Units are pm/V for non-linear optical susceptibility
         * Raman tensors indecis: (atomic,  atomic displacement, electric field, electric field)
 
@@ -378,7 +378,7 @@ def compute_susceptibility_derivatives(
         chis_data.update({key_order: deepcopy(chis_array_data)})
 
     units_data = orm.Dict({
-        'raman_tensors': r'$1/\AA$',
+        'raman_tensors': r'$4\pi/\AA$',
         'nlo_susceptibility': 'pm/V',
     })
 

diff --git a/src/aiida_vibroscopy/data/vibro_mixin.py b/src/aiida_vibroscopy/data/vibro_mixin.py
@@ -41,7 +41,7 @@ def raman_tensors(self):
             :math:`\frac{1}{\Omega}\frac{\partial \chi}{\partial u}`
 
         .. note::
-            * Units in 1/Angstrom, normalized using the UNIT cell volume.
+            * Units in 4pi/Angstrom, normalized using the UNIT cell volume.
             * The shape should match the primitive cell.
             * Indices are as follows:
                 1. Atomic index.