Merge pull request #278 from Exabyte-io/feat/SOF-7108

SOF-7108: add psesol dft functional option under gga
Exabyte-io · Nov 22, 2023 · d223c5e · d223c5e
2 parents a9dd133 + 5d7206f
commit d223c5e
Show file tree

Hide file tree

Showing 3 changed files with 7 additions and 1 deletion.
diff --git a/manifest/models.yaml b/manifest/models.yaml
@@ -69,6 +69,10 @@
                         slug: pbe
                         reference:
                           doi: https://doi.org/10.1103/PhysRevLett.77.3865
+                      - name: perdew-burke-ernzerhof-solid
+                        slug: pbesol
+                        reference:
+                          doi: https://doi.org/10.1103/PhysRevLett.100.136406
 #                  modifiers:
 #                    type: array
 #                    items:

diff --git a/schema/model/mixins/dft/enum_options.json b/schema/model/mixins/dft/enum_options.json
@@ -7,7 +7,8 @@
     },
     "gga": {
         "enum": [
-            "pbe"
+            "pbe",
+            "pbesol"
         ]
     },
     "mgga": {

diff --git a/schema/model/mixins/dft/enum_options.yml b/schema/model/mixins/dft/enum_options.yml
@@ -3,6 +3,7 @@ lda:
   - pz
 gga:
   - pbe
+  - pbesol
 mgga:
   - scan
 hybrid: