@mat3ra/mode 2025.11.3-0 → 2025.11.5-0

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Files changed (44) hide show
  1. package/package.json +32 -17
  2. package/src/js/default_methods.ts +36 -0
  3. package/src/js/default_models.ts +11 -0
  4. package/src/js/generated/MethodSchemaMixin.ts +26 -0
  5. package/src/js/generated/ModelSchemaMixin.ts +23 -0
  6. package/src/{index.js → js/index.ts} +1 -1
  7. package/src/js/method.ts +67 -0
  8. package/src/js/methodConversionHandler.ts +142 -0
  9. package/src/{methods/factory.js → js/methods/factory.ts} +3 -1
  10. package/src/js/methods/pseudopotential.ts +86 -0
  11. package/src/js/model.ts +168 -0
  12. package/src/js/modelConversionHandler.ts +102 -0
  13. package/src/js/models/dft.ts +110 -0
  14. package/src/{models/factory.js → js/models/factory.ts} +9 -4
  15. package/src/{tree.js → js/tree.ts} +26 -20
  16. package/src/js/types/index.ts +37 -0
  17. package/tsconfig.json +3 -0
  18. package/.babelrc +0 -17
  19. package/dist/data/method_list.js +0 -1132
  20. package/dist/data/model_list.js +0 -786
  21. package/dist/data/model_method_map.js +0 -82
  22. package/dist/default_methods.js +0 -39
  23. package/dist/default_models.js +0 -14
  24. package/dist/index.js +0 -69
  25. package/dist/method.js +0 -84
  26. package/dist/methodConversionHandler.js +0 -128
  27. package/dist/methods/factory.js +0 -24
  28. package/dist/methods/pseudopotential.js +0 -100
  29. package/dist/model.js +0 -123
  30. package/dist/modelConversionHandler.js +0 -102
  31. package/dist/models/dft.js +0 -102
  32. package/dist/models/factory.js +0 -36
  33. package/dist/tree.js +0 -147
  34. package/src/data/method_list.js +0 -2
  35. package/src/data/model_list.js +0 -2
  36. package/src/data/model_method_map.js +0 -2
  37. package/src/default_methods.js +0 -38
  38. package/src/default_models.js +0 -9
  39. package/src/method.js +0 -77
  40. package/src/methodConversionHandler.js +0 -125
  41. package/src/methods/pseudopotential.js +0 -99
  42. package/src/model.js +0 -127
  43. package/src/modelConversionHandler.js +0 -91
  44. package/src/models/dft.js +0 -115
package/dist/data/model_list.js DELETED
@@ -1,786 +0,0 @@
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- "use strict";
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-
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- /* eslint-disable */
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- module.exports = {
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- allModels: [{
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- "parameters": {
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- "spinOrbitCoupling": true,
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- "dispersionCorrection": "dft-d3",
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- "functional": "pbe"
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- },
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- "categories": {
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- "tier1": "pb",
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- "tier2": "qm",
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- "tier3": "dft",
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- "type": "ksdft",
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- "subtype": "gga"
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- },
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- "tags": ["density functional theory"],
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- "name": "DFT GGA PBE-D3 (SOC)",
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- "path": "/pb/qm/dft/ksdft/gga?spinOrbitCoupling=true&dispersionCorrection=dft-d3&functional=pbe"
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- }, {
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- "parameters": {
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- "spinPolarization": "collinear",
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- "dispersionCorrection": "dft-d3",
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- "functional": "pbe"
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- },
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- "categories": {
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- "tier1": "pb",
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- "tier2": "qm",
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- "tier3": "dft",
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- "type": "ksdft",
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- "subtype": "gga"
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- },
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- "tags": ["density functional theory"],
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- "name": "DFT GGA PBE-D3 (collinear)",
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- "path": "/pb/qm/dft/ksdft/gga?spinPolarization=collinear&dispersionCorrection=dft-d3&functional=pbe"
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- }, {
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- "parameters": {
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- "dispersionCorrection": "dft-d3",
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- "functional": "pbe"
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- },
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- "categories": {
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- "tier1": "pb",
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- "tier2": "qm",
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- "tier3": "dft",
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- "type": "ksdft",
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- "subtype": "gga"
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- },
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- "tags": ["density functional theory"],
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- "name": "DFT GGA PBE-D3",
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- "path": "/pb/qm/dft/ksdft/gga?dispersionCorrection=dft-d3&functional=pbe"
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- }, {
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- "parameters": {
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- "hubbardType": "u",
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- "spinOrbitCoupling": true,
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- "functional": "pbe"
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- },
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- "categories": {
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- "tier1": "pb",
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- "tier2": "qm",
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- "tier3": "dft",
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- "type": "ksdft",
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- "subtype": "gga"
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- },
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- "tags": ["density functional theory"],
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- "name": "DFT GGA PBE+U (SOC)",
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- "path": "/pb/qm/dft/ksdft/gga?hubbardType=u&spinOrbitCoupling=true&functional=pbe"
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- }, {
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- "parameters": {
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- "spinOrbitCoupling": true,
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- "functional": "pbe"
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- },
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- "categories": {
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- "tier1": "pb",
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- "tier2": "qm",
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- "tier3": "dft",
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- "type": "ksdft",
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- "subtype": "gga"
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- },
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- "tags": ["density functional theory"],
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- "name": "DFT GGA PBE (SOC)",
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- "path": "/pb/qm/dft/ksdft/gga?spinOrbitCoupling=true&functional=pbe"
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- }, {
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- "parameters": {
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- "spinPolarization": "collinear",
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- "hubbardType": "u",
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- "functional": "pbe"
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- },
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- "categories": {
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- "tier1": "pb",
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- "tier2": "qm",
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- "tier3": "dft",
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- "type": "ksdft",
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- "subtype": "gga"
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- },
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- "tags": ["density functional theory"],
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- "name": "DFT GGA PBE+U (collinear)",
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- "path": "/pb/qm/dft/ksdft/gga?spinPolarization=collinear&hubbardType=u&functional=pbe"
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- }, {
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- "parameters": {
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- "hubbardType": "u",
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- "functional": "pbe"
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- },
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- "categories": {
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- "tier1": "pb",
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- "tier2": "qm",
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- "tier3": "dft",
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- "type": "ksdft",
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- "subtype": "gga"
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- },
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- "tags": ["density functional theory"],
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- "name": "DFT GGA PBE+U",
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- "path": "/pb/qm/dft/ksdft/gga?hubbardType=u&functional=pbe"
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- }, {
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- "parameters": {
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- "spinPolarization": "collinear",
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- "functional": "pbe"
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- },
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- "categories": {
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- "tier1": "pb",
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- "tier2": "qm",
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- "tier3": "dft",
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- "type": "ksdft",
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- "subtype": "gga"
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- },
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- "tags": ["density functional theory"],
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- "name": "DFT GGA PBE (collinear)",
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- "path": "/pb/qm/dft/ksdft/gga?spinPolarization=collinear&functional=pbe"
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- }, {
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- "parameters": {
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- "functional": "pbe"
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- },
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- "categories": {
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- "tier1": "pb",
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- "tier2": "qm",
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- "tier3": "dft",
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- "type": "ksdft",
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- "subtype": "gga"
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- },
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- "tags": ["density functional theory"],
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- "name": "DFT GGA PBE",
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- "path": "/pb/qm/dft/ksdft/gga?functional=pbe"
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- }, {
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- "parameters": {
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- "spinOrbitCoupling": true,
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- "dispersionCorrection": "dft-d3",
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- "functional": "pbesol"
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- },
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- "categories": {
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- "tier1": "pb",
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- "tier2": "qm",
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- "tier3": "dft",
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- "type": "ksdft",
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- "subtype": "gga"
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- },
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- "tags": ["density functional theory"],
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- "name": "DFT GGA PBESOL-D3 (SOC)",
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- "path": "/pb/qm/dft/ksdft/gga?spinOrbitCoupling=true&dispersionCorrection=dft-d3&functional=pbesol"
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- }, {
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- "parameters": {
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- "spinPolarization": "collinear",
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- "dispersionCorrection": "dft-d3",
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- "functional": "pbesol"
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- },
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- "categories": {
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- "tier1": "pb",
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- "tier2": "qm",
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- "tier3": "dft",
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- "type": "ksdft",
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- "subtype": "gga"
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- },
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- "tags": ["density functional theory"],
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- "name": "DFT GGA PBESOL-D3 (collinear)",
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- "path": "/pb/qm/dft/ksdft/gga?spinPolarization=collinear&dispersionCorrection=dft-d3&functional=pbesol"
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- }, {
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- "parameters": {
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- "dispersionCorrection": "dft-d3",
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- "functional": "pbesol"
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- },
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- "categories": {
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- "tier1": "pb",
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- "tier2": "qm",
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- "tier3": "dft",
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- "type": "ksdft",
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- "subtype": "gga"
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- },
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- "tags": ["density functional theory"],
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- "name": "DFT GGA PBESOL-D3",
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- "path": "/pb/qm/dft/ksdft/gga?dispersionCorrection=dft-d3&functional=pbesol"
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- }, {
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- "parameters": {
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- "hubbardType": "u",
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- "spinOrbitCoupling": true,
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- "functional": "pbesol"
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- },
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- "categories": {
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- "tier1": "pb",
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- "tier2": "qm",
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- "tier3": "dft",
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- "type": "ksdft",
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- "subtype": "gga"
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- },
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- "tags": ["density functional theory"],
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- "name": "DFT GGA PBESOL+U (SOC)",
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- "path": "/pb/qm/dft/ksdft/gga?hubbardType=u&spinOrbitCoupling=true&functional=pbesol"
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- }, {
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- "parameters": {
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- "spinOrbitCoupling": true,
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- "functional": "pbesol"
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- },
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- "categories": {
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- "tier1": "pb",
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- "tier2": "qm",
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- "tier3": "dft",
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- "type": "ksdft",
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- "subtype": "gga"
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- },
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- "tags": ["density functional theory"],
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- "name": "DFT GGA PBESOL (SOC)",
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- "path": "/pb/qm/dft/ksdft/gga?spinOrbitCoupling=true&functional=pbesol"
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- }, {
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- "parameters": {
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- "spinPolarization": "collinear",
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- "hubbardType": "u",
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- "functional": "pbesol"
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- },
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- "categories": {
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- "tier1": "pb",
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- "tier2": "qm",
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- "tier3": "dft",
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- "type": "ksdft",
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- "subtype": "gga"
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- },
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- "tags": ["density functional theory"],
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- "name": "DFT GGA PBESOL+U (collinear)",
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- "path": "/pb/qm/dft/ksdft/gga?spinPolarization=collinear&hubbardType=u&functional=pbesol"
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- }, {
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- "parameters": {
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- "hubbardType": "u",
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- "functional": "pbesol"
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- },
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- "categories": {
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- "tier1": "pb",
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- "tier2": "qm",
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- "tier3": "dft",
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- "type": "ksdft",
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- "subtype": "gga"
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- },
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- "tags": ["density functional theory"],
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- "name": "DFT GGA PBESOL+U",
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- "path": "/pb/qm/dft/ksdft/gga?hubbardType=u&functional=pbesol"
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- }, {
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- "parameters": {
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- "spinPolarization": "collinear",
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- "functional": "pbesol"
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- },
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- "categories": {
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- "tier1": "pb",
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- "tier2": "qm",
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- "tier3": "dft",
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- "type": "ksdft",
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- "subtype": "gga"
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- },
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- "tags": ["density functional theory"],
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- "name": "DFT GGA PBESOL (collinear)",
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- "path": "/pb/qm/dft/ksdft/gga?spinPolarization=collinear&functional=pbesol"
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- }, {
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- "parameters": {
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- "functional": "pbesol"
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- },
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- "categories": {
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- "tier1": "pb",
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- "tier2": "qm",
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- "tier3": "dft",
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- "type": "ksdft",
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- "subtype": "gga"
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- },
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- "tags": ["density functional theory"],
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- "name": "DFT GGA PBESOL",
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- "path": "/pb/qm/dft/ksdft/gga?functional=pbesol"
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- }, {
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- "parameters": {
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- "functional": "pbe",
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- "require": "pb/qm/dft/ksdft/gga?functional=pbe"
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- },
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- "categories": {
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- "subtype": "g0w0",
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- "tier1": "pb",
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- "tier2": "qm",
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- "tier3": "abin",
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- "type": "gw"
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- },
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- "name": "G0W0@PBE",
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- "path": "/pb/qm/abin/gw/g0w0?functional=pbe&require=pb%2Fqm%2Fdft%2Fksdft%2Fgga%3Ffunctional%3Dpbe"
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- }, {
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- "parameters": {
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- "functional": "pbesol",
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- "require": "pb/qm/dft/ksdft/gga?functional=pbe"
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- },
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- "categories": {
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- "subtype": "g0w0",
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- "tier1": "pb",
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- "tier2": "qm",
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- "tier3": "abin",
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- "type": "gw"
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- },
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- "name": "G0W0@pbesol",
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- "path": "/pb/qm/abin/gw/g0w0?functional=pbesol&require=pb%2Fqm%2Fdft%2Fksdft%2Fgga%3Ffunctional%3Dpbe"
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- }, {
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- "parameters": {
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- "functional": "pbe",
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- "require": "pb/qm/dft/ksdft/gga?functional=pbe"
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- },
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- "categories": {
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- "subtype": "evgw0",
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- "tier1": "pb",
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- "tier2": "qm",
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- "tier3": "abin",
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- "type": "gw"
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- },
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- "name": "evGW0@PBE",
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- "path": "/pb/qm/abin/gw/evgw0?functional=pbe&require=pb%2Fqm%2Fdft%2Fksdft%2Fgga%3Ffunctional%3Dpbe"
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- }, {
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- "parameters": {
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- "functional": "pbesol",
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- "require": "pb/qm/dft/ksdft/gga?functional=pbe"
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- },
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- "categories": {
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- "subtype": "evgw0",
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- "tier1": "pb",
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- "tier2": "qm",
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- "tier3": "abin",
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- "type": "gw"
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- },
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- "name": "evGW0@pbesol",
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- "path": "/pb/qm/abin/gw/evgw0?functional=pbesol&require=pb%2Fqm%2Fdft%2Fksdft%2Fgga%3Ffunctional%3Dpbe"
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- }, {
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- "parameters": {
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- "functional": "pbe",
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- "require": "pb/qm/dft/ksdft/gga?functional=pbe"
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- },
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- "categories": {
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- "subtype": "evgw",
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- "tier1": "pb",
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- "tier2": "qm",
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- "tier3": "abin",
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- "type": "gw"
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- },
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- "name": "evGW@PBE",
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- "path": "/pb/qm/abin/gw/evgw?functional=pbe&require=pb%2Fqm%2Fdft%2Fksdft%2Fgga%3Ffunctional%3Dpbe"
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- }, {
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- "parameters": {
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- "functional": "pbesol",
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- "require": "pb/qm/dft/ksdft/gga?functional=pbe"
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- },
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- "categories": {
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- "subtype": "evgw",
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- "tier1": "pb",
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- "tier2": "qm",
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- "tier3": "abin",
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- "type": "gw"
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- },
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- "name": "evGW@pbesol",
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- "path": "/pb/qm/abin/gw/evgw?functional=pbesol&require=pb%2Fqm%2Fdft%2Fksdft%2Fgga%3Ffunctional%3Dpbe"
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- }, {
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- "parameters": {
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- "spinOrbitCoupling": true,
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- "functional": "pbe",
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- "require": "pb/qm/dft/ksdft/gga?functional=pbe&spinOrbitCoupling=true"
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- },
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- "categories": {
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- "subtype": "g0w0",
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- "tier1": "pb",
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- "tier2": "qm",
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- "tier3": "abin",
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- "type": "gw"
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- },
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- "name": "G0W0@PBE (SOC)",
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- "path": "/pb/qm/abin/gw/g0w0?spinOrbitCoupling=true&functional=pbe&require=pb%2Fqm%2Fdft%2Fksdft%2Fgga%3Ffunctional%3Dpbe%26spinOrbitCoupling%3Dtrue"
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- }, {
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- "parameters": {
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- "spinOrbitCoupling": true,
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- "functional": "pbesol",
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- "require": "pb/qm/dft/ksdft/gga?functional=pbe&spinOrbitCoupling=true"
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- },
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- "categories": {
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- "subtype": "g0w0",
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- "tier1": "pb",
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- "tier2": "qm",
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- "tier3": "abin",
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- "type": "gw"
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- },
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- "name": "G0W0@pbesol (SOC)",
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- "path": "/pb/qm/abin/gw/g0w0?spinOrbitCoupling=true&functional=pbesol&require=pb%2Fqm%2Fdft%2Fksdft%2Fgga%3Ffunctional%3Dpbe%26spinOrbitCoupling%3Dtrue"
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- }, {
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- "parameters": {
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- "spinOrbitCoupling": true,
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- "functional": "pbe",
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- "require": "pb/qm/dft/ksdft/gga?functional=pbe&spinOrbitCoupling=true"
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- },
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- "categories": {
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- "subtype": "evgw0",
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- "tier1": "pb",
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- "tier2": "qm",
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- "tier3": "abin",
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- "type": "gw"
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- },
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- "name": "evGW0@PBE (SOC)",
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- "path": "/pb/qm/abin/gw/evgw0?spinOrbitCoupling=true&functional=pbe&require=pb%2Fqm%2Fdft%2Fksdft%2Fgga%3Ffunctional%3Dpbe%26spinOrbitCoupling%3Dtrue"
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- }, {
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- "parameters": {
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- "spinOrbitCoupling": true,
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- "functional": "pbesol",
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- "require": "pb/qm/dft/ksdft/gga?functional=pbe&spinOrbitCoupling=true"
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- },
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- "categories": {
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- "subtype": "evgw0",
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- "tier1": "pb",
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- "tier2": "qm",
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- "tier3": "abin",
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- "type": "gw"
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- },
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- "name": "evGW0@pbesol (SOC)",
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- "path": "/pb/qm/abin/gw/evgw0?spinOrbitCoupling=true&functional=pbesol&require=pb%2Fqm%2Fdft%2Fksdft%2Fgga%3Ffunctional%3Dpbe%26spinOrbitCoupling%3Dtrue"
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- }, {
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- "parameters": {
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- "spinOrbitCoupling": true,
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- "functional": "pbe",
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- "require": "pb/qm/dft/ksdft/gga?functional=pbe&spinOrbitCoupling=true"
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- },
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- "categories": {
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- "subtype": "evgw",
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- "tier1": "pb",
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- "tier2": "qm",
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- "tier3": "abin",
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- "type": "gw"
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- },
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- "name": "evGW@PBE (SOC)",
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- "path": "/pb/qm/abin/gw/evgw?spinOrbitCoupling=true&functional=pbe&require=pb%2Fqm%2Fdft%2Fksdft%2Fgga%3Ffunctional%3Dpbe%26spinOrbitCoupling%3Dtrue"
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- }, {
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- "parameters": {
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- "spinOrbitCoupling": true,
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- "functional": "pbesol",
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- "require": "pb/qm/dft/ksdft/gga?functional=pbe&spinOrbitCoupling=true"
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- },
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- "categories": {
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- "subtype": "evgw",
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- "tier1": "pb",
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- "tier2": "qm",
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- "tier3": "abin",
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- "type": "gw"
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- },
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- "name": "evGW@pbesol (SOC)",
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- "path": "/pb/qm/abin/gw/evgw?spinOrbitCoupling=true&functional=pbesol&require=pb%2Fqm%2Fdft%2Fksdft%2Fgga%3Ffunctional%3Dpbe%26spinOrbitCoupling%3Dtrue"
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- }, {
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- "parameters": {
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- "spinOrbitCoupling": true,
458
- "dispersionCorrection": "dft-d3",
459
- "functional": "hse06"
460
- },
461
- "categories": {
462
- "tier1": "pb",
463
- "tier2": "qm",
464
- "tier3": "dft",
465
- "type": "ksdft",
466
- "subtype": "hybrid"
467
- },
468
- "tags": ["density functional theory"],
469
- "name": "DFT Hybrid HSE-D3 (SOC)",
470
- "path": "/pb/qm/dft/ksdft/hybrid?spinOrbitCoupling=true&dispersionCorrection=dft-d3&functional=hse06"
471
- }, {
472
- "parameters": {
473
- "spinPolarization": "collinear",
474
- "dispersionCorrection": "dft-d3",
475
- "functional": "hse06"
476
- },
477
- "categories": {
478
- "tier1": "pb",
479
- "tier2": "qm",
480
- "tier3": "dft",
481
- "type": "ksdft",
482
- "subtype": "hybrid"
483
- },
484
- "tags": ["density functional theory"],
485
- "name": "DFT Hybrid HSE-D3 (collinear)",
486
- "path": "/pb/qm/dft/ksdft/hybrid?spinPolarization=collinear&dispersionCorrection=dft-d3&functional=hse06"
487
- }, {
488
- "parameters": {
489
- "dispersionCorrection": "dft-d3",
490
- "functional": "hse06"
491
- },
492
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493
- "tier1": "pb",
494
- "tier2": "qm",
495
- "tier3": "dft",
496
- "type": "ksdft",
497
- "subtype": "hybrid"
498
- },
499
- "tags": ["density functional theory"],
500
- "name": "DFT Hybrid HSE-D3",
501
- "path": "/pb/qm/dft/ksdft/hybrid?dispersionCorrection=dft-d3&functional=hse06"
502
- }, {
503
- "parameters": {
504
- "spinOrbitCoupling": true,
505
- "functional": "hse06"
506
- },
507
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508
- "tier1": "pb",
509
- "tier2": "qm",
510
- "tier3": "dft",
511
- "type": "ksdft",
512
- "subtype": "hybrid"
513
- },
514
- "tags": ["density functional theory"],
515
- "name": "DFT Hybrid HSE (SOC)",
516
- "path": "/pb/qm/dft/ksdft/hybrid?spinOrbitCoupling=true&functional=hse06"
517
- }, {
518
- "parameters": {
519
- "spinPolarization": "collinear",
520
- "functional": "hse06"
521
- },
522
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523
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524
- "tier2": "qm",
525
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526
- "type": "ksdft",
527
- "subtype": "hybrid"
528
- },
529
- "tags": ["density functional theory"],
530
- "name": "DFT Hybrid HSE (collinear)",
531
- "path": "/pb/qm/dft/ksdft/hybrid?spinPolarization=collinear&functional=hse06"
532
- }, {
533
- "parameters": {
534
- "functional": "hse06"
535
- },
536
- "categories": {
537
- "tier1": "pb",
538
- "tier2": "qm",
539
- "tier3": "dft",
540
- "type": "ksdft",
541
- "subtype": "hybrid"
542
- },
543
- "tags": ["density functional theory"],
544
- "name": "DFT Hybrid HSE",
545
- "path": "/pb/qm/dft/ksdft/hybrid?functional=hse06"
546
- }, {
547
- "parameters": {
548
- "spinOrbitCoupling": true,
549
- "dispersionCorrection": "dft-d3",
550
- "functional": "b3lyp"
551
- },
552
- "categories": {
553
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554
- "tier2": "qm",
555
- "tier3": "dft",
556
- "type": "ksdft",
557
- "subtype": "hybrid"
558
- },
559
- "tags": ["density functional theory"],
560
- "name": "DFT Hybrid B3LYP-D3 (SOC)",
561
- "path": "/pb/qm/dft/ksdft/hybrid?spinOrbitCoupling=true&dispersionCorrection=dft-d3&functional=b3lyp"
562
- }, {
563
- "parameters": {
564
- "spinPolarization": "collinear",
565
- "dispersionCorrection": "dft-d3",
566
- "functional": "b3lyp"
567
- },
568
- "categories": {
569
- "tier1": "pb",
570
- "tier2": "qm",
571
- "tier3": "dft",
572
- "type": "ksdft",
573
- "subtype": "hybrid"
574
- },
575
- "tags": ["density functional theory"],
576
- "name": "DFT Hybrid B3LYP-D3 (collinear)",
577
- "path": "/pb/qm/dft/ksdft/hybrid?spinPolarization=collinear&dispersionCorrection=dft-d3&functional=b3lyp"
578
- }, {
579
- "parameters": {
580
- "dispersionCorrection": "dft-d3",
581
- "functional": "b3lyp"
582
- },
583
- "categories": {
584
- "tier1": "pb",
585
- "tier2": "qm",
586
- "tier3": "dft",
587
- "type": "ksdft",
588
- "subtype": "hybrid"
589
- },
590
- "tags": ["density functional theory"],
591
- "name": "DFT Hybrid B3LYP-D3",
592
- "path": "/pb/qm/dft/ksdft/hybrid?dispersionCorrection=dft-d3&functional=b3lyp"
593
- }, {
594
- "parameters": {
595
- "spinOrbitCoupling": true,
596
- "functional": "b3lyp"
597
- },
598
- "categories": {
599
- "tier1": "pb",
600
- "tier2": "qm",
601
- "tier3": "dft",
602
- "type": "ksdft",
603
- "subtype": "hybrid"
604
- },
605
- "tags": ["density functional theory"],
606
- "name": "DFT Hybrid B3LYP (SOC)",
607
- "path": "/pb/qm/dft/ksdft/hybrid?spinOrbitCoupling=true&functional=b3lyp"
608
- }, {
609
- "parameters": {
610
- "spinPolarization": "collinear",
611
- "functional": "b3lyp"
612
- },
613
- "categories": {
614
- "tier1": "pb",
615
- "tier2": "qm",
616
- "tier3": "dft",
617
- "type": "ksdft",
618
- "subtype": "hybrid"
619
- },
620
- "tags": ["density functional theory"],
621
- "name": "DFT Hybrid B3LYP (collinear)",
622
- "path": "/pb/qm/dft/ksdft/hybrid?spinPolarization=collinear&functional=b3lyp"
623
- }, {
624
- "parameters": {
625
- "functional": "b3lyp"
626
- },
627
- "categories": {
628
- "tier1": "pb",
629
- "tier2": "qm",
630
- "tier3": "dft",
631
- "type": "ksdft",
632
- "subtype": "hybrid"
633
- },
634
- "tags": ["density functional theory"],
635
- "name": "DFT Hybrid B3LYP",
636
- "path": "/pb/qm/dft/ksdft/hybrid?functional=b3lyp"
637
- }, {
638
- "parameters": {
639
- "spinOrbitCoupling": true,
640
- "dispersionCorrection": "dft-d3",
641
- "functional": "pz"
642
- },
643
- "categories": {
644
- "tier1": "pb",
645
- "tier2": "qm",
646
- "tier3": "dft",
647
- "type": "ksdft",
648
- "subtype": "lda"
649
- },
650
- "tags": ["density functional theory"],
651
- "name": "DFT LDA PZ-D3 (SOC)",
652
- "path": "/pb/qm/dft/ksdft/lda?spinOrbitCoupling=true&dispersionCorrection=dft-d3&functional=pz"
653
- }, {
654
- "parameters": {
655
- "spinPolarization": "collinear",
656
- "dispersionCorrection": "dft-d3",
657
- "functional": "pz"
658
- },
659
- "categories": {
660
- "tier1": "pb",
661
- "tier2": "qm",
662
- "tier3": "dft",
663
- "type": "ksdft",
664
- "subtype": "lda"
665
- },
666
- "tags": ["density functional theory"],
667
- "name": "DFT LDA PZ-D3 (collinear)",
668
- "path": "/pb/qm/dft/ksdft/lda?spinPolarization=collinear&dispersionCorrection=dft-d3&functional=pz"
669
- }, {
670
- "parameters": {
671
- "dispersionCorrection": "dft-d3",
672
- "functional": "pz"
673
- },
674
- "categories": {
675
- "tier1": "pb",
676
- "tier2": "qm",
677
- "tier3": "dft",
678
- "type": "ksdft",
679
- "subtype": "lda"
680
- },
681
- "tags": ["density functional theory"],
682
- "name": "DFT LDA PZ-D3",
683
- "path": "/pb/qm/dft/ksdft/lda?dispersionCorrection=dft-d3&functional=pz"
684
- }, {
685
- "parameters": {
686
- "hubbardType": "u",
687
- "spinOrbitCoupling": true,
688
- "functional": "pz"
689
- },
690
- "categories": {
691
- "tier1": "pb",
692
- "tier2": "qm",
693
- "tier3": "dft",
694
- "type": "ksdft",
695
- "subtype": "lda"
696
- },
697
- "tags": ["density functional theory"],
698
- "name": "DFT LDA PZ+U (SOC)",
699
- "path": "/pb/qm/dft/ksdft/lda?hubbardType=u&spinOrbitCoupling=true&functional=pz"
700
- }, {
701
- "parameters": {
702
- "spinOrbitCoupling": true,
703
- "functional": "pz"
704
- },
705
- "categories": {
706
- "tier1": "pb",
707
- "tier2": "qm",
708
- "tier3": "dft",
709
- "type": "ksdft",
710
- "subtype": "lda"
711
- },
712
- "tags": ["density functional theory"],
713
- "name": "DFT LDA PZ (SOC)",
714
- "path": "/pb/qm/dft/ksdft/lda?spinOrbitCoupling=true&functional=pz"
715
- }, {
716
- "parameters": {
717
- "spinPolarization": "collinear",
718
- "hubbardType": "u",
719
- "functional": "pz"
720
- },
721
- "categories": {
722
- "tier1": "pb",
723
- "tier2": "qm",
724
- "tier3": "dft",
725
- "type": "ksdft",
726
- "subtype": "lda"
727
- },
728
- "tags": ["density functional theory"],
729
- "name": "DFT LDA PZ+U (collinear)",
730
- "path": "/pb/qm/dft/ksdft/lda?spinPolarization=collinear&hubbardType=u&functional=pz"
731
- }, {
732
- "parameters": {
733
- "hubbardType": "u",
734
- "functional": "pz"
735
- },
736
- "categories": {
737
- "tier1": "pb",
738
- "tier2": "qm",
739
- "tier3": "dft",
740
- "type": "ksdft",
741
- "subtype": "lda"
742
- },
743
- "tags": ["density functional theory"],
744
- "name": "DFT LDA PZ+U",
745
- "path": "/pb/qm/dft/ksdft/lda?hubbardType=u&functional=pz"
746
- }, {
747
- "parameters": {
748
- "spinPolarization": "collinear",
749
- "functional": "pz"
750
- },
751
- "categories": {
752
- "tier1": "pb",
753
- "tier2": "qm",
754
- "tier3": "dft",
755
- "type": "ksdft",
756
- "subtype": "lda"
757
- },
758
- "tags": ["density functional theory"],
759
- "name": "DFT LDA PZ (collinear)",
760
- "path": "/pb/qm/dft/ksdft/lda?spinPolarization=collinear&functional=pz"
761
- }, {
762
- "parameters": {
763
- "functional": "pz"
764
- },
765
- "categories": {
766
- "tier1": "pb",
767
- "tier2": "qm",
768
- "tier3": "dft",
769
- "type": "ksdft",
770
- "subtype": "lda"
771
- },
772
- "tags": ["density functional theory"],
773
- "name": "DFT LDA PZ",
774
- "path": "/pb/qm/dft/ksdft/lda?functional=pz"
775
- }, {
776
- "categories": {
777
- "tier1": "st",
778
- "tier2": "det",
779
- "tier3": "ml",
780
- "type": "re"
781
- },
782
- "parameters": {},
783
- "name": "Regression",
784
- "path": "/st/det/ml/re/none"
785
- }]
786
- };