SCI-505: Rework of van-der-Waals interaction models in DFT

example/models_directory/pb/at/disp/dft_d.json

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+{
+    "tier1": {
+        "name": "physics-based",
+        "slug": "pb"
+    },
+    "tier2": {
+        "name": "atomistic",
+        "slug": "at"
+    },
+    "tier3": {
+        "name": "atomistic dispersion model",
+        "slug": "disp"
+    },
+    "type": {
+        "name": "Empirical dispersion DFT-D",
+        "slug": "empirical-dft-d"
+    },
+    "subtype": {
+        "name": "DFT-D3(0)",
+        "slug": "dft-d3-0"
+    },
+    "modifier": [
+    ],
+    "tags": [
+    ],
+    "method": {
+        "...": "include(../../../../method.json)"
+    }
+}

example/models_directory/pb/qm/disp/xdm.json

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+{
+    "tier1": {
+        "name": "physics-based",
+        "slug": "pb"
+    },
+    "tier2": {
+        "name": "quantum-mechanical",
+        "slug": "qm"
+    },
+    "tier3": {
+        "name": "quantum-mechanical dispersion model",
+        "slug": "disp"
+    },
+    "type": {
+        "name": "Exchange-Dipole Model",
+        "slug": "exchange-dipole-model"
+    },
+    "subtype": {
+        "name": "XDM6",
+        "slug": "xdm6"
+    },
+    "modifier": [
+    ],
+    "tags": [
+    ],
+    "method": {
+        "...": "include(../../../../method.json)"
+    }
+}

manifest/dft_dispersion.yaml

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+#
+# This file contains a collection of DFT dispersion corrections
+# (also known as "DFT methods for van-der-Waals interactions")
+#
+
+# ---------------------------------------
+# Non-local correlation functionals
+# (see also dft_unit_functionals section)
+# ---------------------------------------
+nlc_functionals:
+  usage: intra-SCF
+  - name: vdW-DF-04 by Langreth, Lundqvist, et al.
+    slug: vdw-df-04
+    doi:
+      - 10.1103/PhysRevLett.92.246401
+      - 10.1103/PhysRevLett.95.109902
+  - name: vdW-DF-10 by Lee, et al. (reparametrization of vdW-DF-04)
+    slug: vdw-df-10
+    doi: 10.1103/PhysRevB.82.081101
+  - name: VV09 by Vydrov and Van Voorhis
+    slug: vv09
+    doi:
+      - 10.1103/PhysRevLett.103.063004
+      - 10.1063/1.3398840
+  - name: VV10 by Vydrov and Van Voorhis
+    slug: vv10
+    doi: 10.1063/1.3521275
+  - name: rVV10 by Sabatini, et al.
+    slug: rvv10
+    doi: 10.1103/PhysRevB.87.041108
+# ---------------------------------------
+# Empirical dispersion models
+# ---------------------------------------
+empirical_dispersion:
+  usage: post-SCF
+  - name: DFT-D2 by Grimme
+    slug: dft-d2
+    doi: 10.1002/jcc.20495
+  - name: DFT-CHG by Chai and Head-Gordon
+    slug: dft-chg
+    doi: 10.1039/b810189b
+  - name: DFT-D3(0) by Grimme
+    slug: dft-d3-0
+    doi: 10.1063/1.3382344
+  - name: DFT-D3(BJ) by Becke and Johnson
+    slug: dft-d3-bj
+    doi: 10.1002/jcc.21759
+  - name: DFT-D3(CSO) by Schröder et al.
+    slug: dft-d3-cso
+    doi: 10.1021/acs.jctc.5b00400
+  - name: DFT-D3M(BJ) reparametrized DFT-D3(BJ) by Smith et al.
+    slug: dft-d3-bj-m
+    doi: 10.1021/acs.jpclett.6b00780
+  - name: DFT-D3(op) optimized power approach by Witte et al.
+    slug: dft-d3-op
+    doi: 10.1021/acs.jctc.7b00176
+# -------------------------------------------
+# Exchange-Dipole Model (XDM) of Dispersion
+# -------------------------------------------
+exchange_dipole:
+  usage: post-SCF
+  - name: XDM6 by Becke and Johnson
+    slug: xdm6
+    doi:
+      - 10.1063/1.1884601
+      - 10.1063/1.1949201
+  - name: XDM10
+    slug: xdm10
+    doi: 10.1063/1.1949201
+# ----------------------------------------------------
+# Tkatchenko-Scheffler van der Waals Model (TS-vdW)
+# ----------------------------------------------------
+tkatchenko_scheffler:
+  usage: post-SCF
+  - name: Tkatchenko-Scheffler vdW model
+    slug: ts_vdw
+    doi: 10.1103/PhysRevLett.102.073005
+# -----------------------------------------
+# Many-Body Dispersion (MBD) Method
+# -----------------------------------------
+many_body_dispersion:
+  usage: post-SCF
+  - name: MBD with range-separated self-consistent screening (MBD@rsSCS)
+    slug: mbd-rsscs
+    doi: 10.1063/1.4865104
+
+

schema/models_directory/pb/at.json

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+{
+    "$schema": "http://json-schema.org/draft-04/schema#",
+    "allOf": [
+        {
+            "$ref": "../pb.json"
+        }
+    ],
+    "properties": {
+        "tier2": {
+            "enum": [
+                {
+                    "name": "atomistic",
+                    "slug": "at"
+                }
+            ]
+        }
+    }
+}

schema/models_directory/pb/at/disp.json

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+{
+    "$schema": "http://json-schema.org/draft-04/schema#",
+    "allOf": [
+        {
+            "$ref": "../at.json"
+        }
+    ],
+    "properties": {
+        "tier3": {
+            "enum": [
+                {
+                    "name": "atomistic dispersion model",
+                    "slug": "disp"
+                }
+            ]
+        }
+    }
+}

schema/models_directory/pb/at/disp/dft_d.json

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+{
+    "schemaId": "models-directory-at-disp-dft-d",
+    "$schema": "http://json-schema.org/draft-04/schema#",
+    "title": "Grimme-type empirical dispersion model for DFT (DFT-D)",
+    "description": "Abbreviations taken from manifest/dft_dispersion.yaml",
+    "allOf": [
+        {
+            "$ref": "../disp.json"
+        }
+    ],
+    "properties": {
+        "type": {
+            "enum": [
+                {
+                    "name": "Empirical dispersion DFT-D",
+                    "slug": "empirical-dft-d"
+                }
+            ]
+        },
+        "subtype": {
+            "enum": [
+                {
+                    "name": "DFT-D2",
+                    "slug": "dft-d2"
+                },
+                {
+                    "name": "DFT-CHG",
+                    "slug": "dft-chg"
+                },
+                {
+                    "name": "DFT-D3(0)",
+                    "slug": "dft-d3-0"
+                },
+                {
+                    "name": "DFT-D3(BJ)",
+                    "slug": "dft-d3-bj"
+                },
+                {
+                    "name": "DFT-D3(CSO)",
+                    "slug": "dft-d3-cso"
+                },
+                {
+                    "name": "DFT-D3M(BJ)",
+                    "slug": "dft-d3-bj-m"
+                },
+                {
+                    "name": "DFT-D3(op)",
+                    "slug": "dft-d3-op"
+                }
+            ]
+        }
+    }
+}

schema/models_directory/pb/qm/disp.json

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+{
+    "$schema": "http://json-schema.org/draft-04/schema#",
+    "allOf": [
+        {
+            "$ref": "../qm.json"
+        }
+    ],
+    "properties": {
+        "tier3": {
+            "enum": [
+                {
+                    "name": "quantum-mechanical dispersion model",
+                    "slug": "disp"
+                }
+            ]
+        }
+    }
+}

schema/models_directory/pb/qm/disp/xdm.json

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+{
+    "schemaId": "models-directory-qm-disp-xdm",
+    "$schema": "http://json-schema.org/draft-04/schema#",
+    "title": "Exchange-Dipole Model (XDM)",
+    "description": "See work by Becke and Johnson (doi: 10.1063/1.1884601)",
+    "allOf": [
+        {
+            "$ref": "../disp.json"
+        }
+    ],
+    "properties": {
+        "type": {
+            "enum": [
+                {
+                    "name": "Exchange-Dipole Model",
+                    "slug": "exchange-dipole-model"
+                }
+            ]
+        },
+        "subtype": {
+            "description": "Whether C6 dispersion coefficient (XDM6) or higher-order coefficients are used",
+            "enum": [
+                {
+                    "name": "XDM6",
+                    "slug": "xdm6"
+                },
+                {
+                    "name": "XDM10",
+                    "slug": "xdm10"
+                }
+            ]
+        }
+    }
+}