[docs]: Updating docs

docs/source/_build/html/_sources/execute.rst.txt

@@ -138,7 +138,7 @@ correction tag
 - ]_ will be used for each optimization, where :math:`d` is the distance of the nearest neighbor in the unit cell. (Default: :math:`0.15 + 0.84d`)
 - conduction_cut_guess: Initial Guess for the Nelder-Mead algorithm for cut in valence correction. If not provided, the default value of :math:`0.15 + 0.84d`  will be used will be used for each optimization, where :math:`d` is the distance of the nearest neighbor in the unit cell. (Default: :math:`0.15 + 0.84d`)
 - tolerance: Minimum level of precision for the result of the Nelder-Mead algorithm (Default: 0.01)
-- fractionary_valence_treshold: :ref:`Treshold  <frac_correction>` :math:`\epsilon` for fractionary valence correction (Default: 10). 
+- fractional_valence_treshold: :ref:`Treshold  <frac_correction>` :math:`\epsilon` for fractionary valence correction (Default: 10). 
 - overwrite_vbm: In some special cases [6]_, it is necessary to overwrite the value of band projection in a given orbital and ion. This tag is made for these situations. It is necessary to inform the chemical element symbol of the corresponding ion, the orbital and the value to be replaced. The program immediately overwrites the old projection values for the last valence band and use the new values for DFT -1/2 calculations (Default: No overwrite)
 - overwrite_vbm: In some special cases [6]_, it is necessary to overwrite the value of band projection in a given orbital and ion. This tag is made for these situations. It is necessary to inform the chemical element symbol of the corresponding ion, the orbital and the value to be replaced. The program immediately overwrites the old projection values for the first conduction band and use the new values for DFT -1/2 calculations (Default: No overwrite)
 
@@ -169,8 +169,8 @@ The example below shows an use of correction tag in the :code:`minushalf.yaml` f
             valence_cut_guess: 2.0
             conduction_cut_guess: 1.0
             tolerance: 0.01
-            fractionary_valence_treshold: 15
-            fractionary_conduction_treshold: 23
+            fractional_valence_treshold: 15
+            fractional_conduction_treshold: 23
             overwrite_vbm:
                 - [C, p, 23.4]
                 - [Si, d, 11]

docs/source/execute.rst

@@ -134,7 +134,8 @@ correction tag
 - valence_cut_guess: Initial Guess for the Nelder-Mead algorithm for cut in valence correction. If not provided, the default value of :math:`0.15 + 0.84d` [6]_ will be used for each optimization, where :math:`d` is the distance of the nearest neighbor in the unit cell. (Default: :math:`0.15 + 0.84d`)
 - conduction_cut_guess: Initial Guess for the Nelder-Mead algorithm for cut in valence correction. If not provided, the default value of :math:`0.15 + 0.84d`  will be used will be used for each optimization, where :math:`d` is the distance of the nearest neighbor in the unit cell. (Default: :math:`0.15 + 0.84d`)
 - tolerance: Absolute tolerance for the result of the Nelder-Mead algorithm (Default: 0.01)
-- fractionary_valence_treshold: :ref:`Treshold  <frac_correction>` :math:`\epsilon` for fractional valence correction (Default: 10). 
+- fractional_valence_treshold: :ref:`Treshold  <frac_correction>` :math:`\epsilon` for fractional valence correction (Default: 10).
+- fractional_conduction_treshold: :ref:`Treshold  <frac_correction>` :math:`\epsilon` for fractional conduction correction (Default: 10). 
 - overwrite_vbm: In some special cases [6]_, it is necessary to consider another band as the VBM. This tag is made for these situations. It is necessary to inform the kpoint and the band number that specifies the band location. The program immediately overwrites the old projection values and uses the new values for DFT -1/2 calculations (Default: No overwrite)
 - overwrite_cbm: In some special cases [6]_, it is necessary to consider another band as the CBM. This tag is made for these situations. It is necessary to inform the kpoint and the band number that specifies the band location. The program immediately overwrites the old projection values and uses the new values for DFT -1/2 calculations (Default: No overwrite)
 
@@ -148,6 +149,8 @@ The values that the correction_code tag can assume are listed below:
 
     - v: Simple valence correction
     - vf: Fractional valence correction
+    - c: Simple conduction correction
+    - cf: Fractional conduction correction
     - vc: Simple valence and simple conduction corrections
     - vfc: Fractional valence and simple conduction corrections
     - vcf: Simple valence and fractional conduction corrections
@@ -165,8 +168,8 @@ The example below shows an use of correction tag in the :code:`minushalf.yaml` f
             valence_cut_guess: 2.0
             conduction_cut_guess: 1.0
             tolerance: 0.01
-            fractionary_valence_treshold: 15
-            fractionary_conduction_treshold: 23
+            fractional_valence_treshold: 15
+            fractional_conduction_treshold: 23
             overwrite_vbm: [4,9] # Kpoint and band number, respectively
             overwrite_cbm: [1,3] # Kpoint and band number, respectively
 

minushalf/commands/execute.py

@@ -234,7 +234,7 @@ def execute(quiet: bool):
             "correction_indexes"] = get_fractionary_correction_indexes(
                 vbm_projection,
                 treshold=minushalf_yaml.
-                correction["fractionary_valence_treshold"])
+                correction["fractional_valence_treshold"])
 
         valence_fractionary_correction = correction(**valence_options)
         valence_cuts, valence_gap = valence_fractionary_correction.execute()
@@ -262,7 +262,7 @@ def execute(quiet: bool):
             "correction_indexes"] = get_fractionary_correction_indexes(
                 vbm_projection,
                 treshold=minushalf_yaml.
-                correction["fractionary_valence_treshold"])
+                correction["fractional_valence_treshold"])
 
         conduction_options[
             "correction_indexes"] = get_simple_correction_indexes(
@@ -283,13 +283,13 @@ def execute(quiet: bool):
             "correction_indexes"] = get_fractionary_correction_indexes(
                 vbm_projection,
                 treshold=minushalf_yaml.
-                correction["fractionary_valence_treshold"])
+                correction["fractional_valence_treshold"])
 
         conduction_options[
             "correction_indexes"] = get_fractionary_correction_indexes(
                 cbm_projection,
                 treshold=minushalf_yaml.
-                correction["fractionary_conduction_treshold"])
+                correction["fractional_conduction_treshold"])
 
         valence_fractionary_correction = correction(**valence_options)
         valence_cuts, _ = valence_fractionary_correction.execute()
@@ -309,7 +309,7 @@ def execute(quiet: bool):
             "correction_indexes"] = get_fractionary_correction_indexes(
                 cbm_projection,
                 treshold=minushalf_yaml.
-                correction["fractionary_conduction_treshold"])
+                correction["fractional_conduction_treshold"])
 
         valence_correction = correction(**valence_options)
         valence_cuts, _ = valence_correction.execute()
@@ -336,7 +336,7 @@ def execute(quiet: bool):
             "correction_indexes"] = get_fractionary_correction_indexes(
                 cbm_projection,
                 treshold=minushalf_yaml.
-                correction["fractionary_conduction_treshold"])
+                correction["fractional_conduction_treshold"])
         conduction_options["only_conduction"] = True
 
         conduction_fractionary_correction = correction(**conduction_options)

minushalf/data/minushalf_yaml_default_configuration.py

@@ -47,8 +47,8 @@ class CorrectionDefaultParams(aenum.Enum, settings=aenum.NoAlias):
     valence_cut_guess = None
     conduction_cut_guess = None
     tolerance = 0.01
-    fractionary_valence_treshold = 10
-    fractionary_conduction_treshold = 9
+    fractional_valence_treshold = 10
+    fractional_conduction_treshold = 9
     overwrite_vbm = []
     overwrite_cbm = []
 

tests/fixtures/minushalf_yaml/minushalf_filled_out.yaml

@@ -12,7 +12,7 @@ correction:
   valence_cut_guess: 2.0
   conduction_cut_guess: 1.0
   tolerance: 0.001
-  fractionary_valence_treshold: 15
-  fractionary_conduction_treshold: 23
+  fractional_valence_treshold: 15
+  fractional_conduction_treshold: 23
   overwrite_vbm: [1,3]
   overwrite_cbm: [1,4]

tests/unit/data/test_minushalf_yaml_default_configuration.py

@@ -76,8 +76,8 @@ def test_to_dict_correction():
     assert params_list["valence_cut_guess"] is None
     assert params_list["conduction_cut_guess"] is None
     assert np.isclose(params_list["tolerance"], 0.01)
-    assert np.isclose(params_list["fractionary_valence_treshold"], 10)
-    assert np.isclose(params_list["fractionary_conduction_treshold"], 9)
+    assert np.isclose(params_list["fractional_valence_treshold"], 10)
+    assert np.isclose(params_list["fractional_conduction_treshold"], 9)
     assert isinstance(params_list["overwrite_vbm"], list)
     assert isinstance(params_list["overwrite_cbm"], list)
 

tests/unit/utils/test_minushalf_yaml.py

@@ -38,9 +38,9 @@ def test_default_parameters():
         CorrectionDefaultParams.conduction_cut_guess)] is None
     assert file.correction[str(CorrectionDefaultParams.tolerance)] == 0.01
     assert file.correction[str(
-        CorrectionDefaultParams.fractionary_conduction_treshold)] == 9
+        CorrectionDefaultParams.fractional_conduction_treshold)] == 9
     assert file.correction[str(
-        CorrectionDefaultParams.fractionary_valence_treshold)] == 10
+        CorrectionDefaultParams.fractional_valence_treshold)] == 10
     assert len(file.correction[str(
         CorrectionDefaultParams.overwrite_vbm)]) == 0
     assert isinstance(
@@ -78,9 +78,9 @@ def test_minushalf_without_filling_correction(file_path):
         CorrectionDefaultParams.conduction_cut_guess)] is None
     assert file.correction[str(CorrectionDefaultParams.tolerance)] == 0.01
     assert file.correction[str(
-        CorrectionDefaultParams.fractionary_conduction_treshold)] == 9
+        CorrectionDefaultParams.fractional_conduction_treshold)] == 9
     assert file.correction[str(
-        CorrectionDefaultParams.fractionary_valence_treshold)] == 10
+        CorrectionDefaultParams.fractional_valence_treshold)] == 10
     assert len(file.correction[str(
         CorrectionDefaultParams.overwrite_vbm)]) == 0
     assert isinstance(
@@ -118,9 +118,9 @@ def test_minushalf_filled_out(file_path):
         CorrectionDefaultParams.conduction_cut_guess)] == 1.0
     assert file.correction[str(CorrectionDefaultParams.tolerance)] == 0.001
     assert file.correction[str(
-        CorrectionDefaultParams.fractionary_conduction_treshold)] == 23
+        CorrectionDefaultParams.fractional_conduction_treshold)] == 23
     assert file.correction[str(
-        CorrectionDefaultParams.fractionary_valence_treshold)] == 15
+        CorrectionDefaultParams.fractional_valence_treshold)] == 15
     assert len(file.correction[str(
         CorrectionDefaultParams.overwrite_vbm)]) == 2
     assert file.correction[str(