SCI-504: Add GW unit model

example/models_directory/pb/qm/abin/configuration_interaction.json

@@ -8,7 +8,7 @@
         "slug": "qm"
     },
     "tier3": {
-        "name": "ab initio",
+        "name": "ab-initio",
         "slug": "abin"
     },
     "type": {

example/models_directory/pb/qm/abin/gw.json

@@ -0,0 +1,30 @@
+{
+    "tier1": {
+        "name": "physics-based",
+        "slug": "pb"
+    },
+    "tier2": {
+        "name": "quantum-mechanical",
+        "slug": "qm"
+    },
+    "tier3": {
+        "name": "ab-initio",
+        "slug": "abin"
+    },
+    "type": {
+        "name": "GW Approximation",
+        "slug": "gw"
+    },
+    "subtype": {
+        "name": "G0W0",
+        "slug": "g0w0"
+    },
+    "tags": [
+        "greens-function",
+        "many-body-perturbation-theory",
+        "user-adjustable"
+    ],
+    "method": {
+        "...": "include(../../../../method.json)"
+    }
+}

schema/models_directory/pb/qm/abin.json

@@ -1,5 +1,7 @@
 {
+    "schemaId": "models-directory-pb-qm-abin",
     "$schema": "http://json-schema.org/draft-04/schema#",
+    "title": "ab initio schema",
     "allOf": [
         {
             "$ref": "../qm.json"

schema/models_directory/pb/qm/abin/configuration_interaction.json

@@ -2,10 +2,9 @@
     "schemaId": "models-directory-pb-qm-abin-configuration-interaction",
     "$schema": "http://json-schema.org/draft-04/schema#",
     "title": "configuration interaction schema",
-    "description": "configuration interaction wavefunction model",
     "allOf": [
         {
-            "$ref": "../../../../model.json"
+            "$ref": "../abin.json"
         }
     ],
     "properties": {

schema/models_directory/pb/qm/abin/gw.json

@@ -0,0 +1,58 @@
+{
+    "schemaId": "models-directory-pb-qm-abin-gw",
+    "$schema": "http://json-schema.org/draft-04/schema#",
+    "title": "GW schema",
+    "allOf": [
+        {
+            "$ref": "../abin.json"
+        }
+    ],
+    "properties": {
+        "type": {
+            "enum": [
+                {
+                    "name": "GW Approximation",
+                    "slug": "gw"
+                }
+            ]
+        },
+        "subtype": {
+            "description": "Abbreviations taken from Golze, Dvorak, Rinke, Frontiers in Chemistry, (2019) 7:377. https://doi.org/10.3389/fchem.2019.00377",
+            "enum": [
+                {
+                    "name": "G0W0",
+                    "slug": "g0w0"
+                },
+                {
+                    "name": "eigenvalue self-consistent G (evGW0)",
+                    "slug": "evgw0"
+                },
+                {
+                    "name": "eigenvalue self-consistent GW (evGW)",
+                    "slug": "evgw"
+                },
+                {
+                    "name": "self-consistent G (scGW0)",
+                    "slug": "scgw0"
+                },
+                {
+                    "name": "self-consistent GW",
+                    "slug": "scgw"
+                },
+                {
+                    "name": "quasiparticle self-consistent GW",
+                    "slug": "qsgw"
+                }
+            ]
+        },
+        "augmentations": {
+            "$ref": "gw/augmentations.json"
+        },
+        "modifiers": {
+            "$ref": "gw/modifiers.json"
+        },
+        "tags": {
+            "$ref": "gw/tags.json"
+        }
+    }
+}

schema/models_directory/pb/qm/abin/gw/augmentations.json

@@ -0,0 +1,16 @@
+{
+    "$schema": "http://json-schema.org/draft-04/schema#",
+    "allOf": [
+        {
+            "$ref": "../../../../../model/augmentations.json"
+        }
+    ],
+    "description": "Augmentations specific to this model type only.",
+    "items": {
+        "anyOf": [
+            {
+                "$ref": "definitions.json#/augmentations"
+            }
+        ]
+    }
+}

schema/models_directory/pb/qm/abin/gw/definitions.json

@@ -0,0 +1,11 @@
+{
+    "tags": {
+        "enum": [
+            "greens-function",
+            "many-body-perturbation-theory",
+            "refiner"
+        ]
+    },
+    "augmentations": {},
+    "modifiers": {}
+}

schema/models_directory/pb/qm/abin/gw/modifiers.json

@@ -0,0 +1,21 @@
+{
+    "$schema": "http://json-schema.org/draft-04/schema#",
+    "allOf": [
+        {
+            "$ref": "../../../../../model/modifiers.json"
+        }
+    ],
+    "description": "Modifiers specific to this model type only.",
+    "items": {
+        "anyOf": [
+            {
+                "description": "Green's function modifiers",
+                "$ref": "definitions.json#/modifiers"
+            },
+            {
+                "description": "ab initio modifiers",
+                "$ref": "../definitions.json#/modifiers"
+            }
+        ]
+    }
+}

schema/models_directory/pb/qm/abin/gw/tags.json

@@ -0,0 +1,20 @@
+{
+    "$schema": "http://json-schema.org/draft-04/schema#",
+    "allOf": [
+        {
+            "$ref": "../../../../../model/tags.json"
+        }
+    ],
+    "description": "Tags specific to this model type only.",
+    "items": {
+        "anyOf": [
+            {
+                "$ref": "definitions.json#/tags"
+            },
+            {
+                "description": "Universal definitions",
+                "$ref": "../../../../definitions.json#/tags"
+            }
+        ]
+    }
+}

schema/models_directory/pb/qm/dft.json

@@ -1,5 +1,7 @@
 {
+    "schemaId": "models-directory-pb-qm-dft",
     "$schema": "http://json-schema.org/draft-04/schema#",
+    "title": "density functional theory schema",
     "allOf": [
         {
             "$ref": "../qm.json"