Change default units for read_from_cube functions

mala-project · Oct 23, 2024 · b5e6385 · b5e6385
1 parent 47ab001
commit b5e6385
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Showing 2 changed files with 3 additions and 3 deletions.
diff --git a/mala/targets/density.py b/mala/targets/density.py
@@ -102,7 +102,7 @@ def from_numpy_array(cls, params, array, units="1/A^3"):
         return return_dos
 
     @classmethod
-    def from_cube_file(cls, params, path, units="1/A^3"):
+    def from_cube_file(cls, params, path, units="1/Bohr^3"):
         """
         Create a Density calculator from a cube file.
 

diff --git a/mala/targets/ldos.py b/mala/targets/ldos.py
@@ -99,7 +99,7 @@ def from_numpy_array(cls, params, array, units="1/(eV*A^3)"):
 
     @classmethod
     def from_cube_file(
-        cls, params, path_name_scheme, units="1/(eV*A^3)", use_memmap=None
+        cls, params, path_name_scheme, units="1/(Ry*Bohr^3)", use_memmap=None
     ):
         """
         Create an LDOS calculator from multiple cube files.
@@ -463,7 +463,7 @@ def backconvert_units(array, out_units):
             raise Exception("Unsupported unit for LDOS.")
 
     def read_from_cube(
-        self, path_scheme, units="1/(eV*A^3)", use_memmap=None, **kwargs
+        self, path_scheme, units="1/(Ry*Bohr^3)", use_memmap=None, **kwargs
     ):
         """
         Read the LDOS data from multiple cube files.