@mat3ra/mode 2025.10.2-0

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Files changed (30) hide show
  1. package/.babelrc +17 -0
  2. package/LICENSE.md +15 -0
  3. package/README.md +97 -0
  4. package/dist/data/method_list.js +1132 -0
  5. package/dist/data/model_list.js +786 -0
  6. package/dist/data/model_method_map.js +82 -0
  7. package/dist/default_methods.js +39 -0
  8. package/dist/default_models.js +14 -0
  9. package/dist/index.js +62 -0
  10. package/dist/method.js +84 -0
  11. package/dist/methods/factory.js +24 -0
  12. package/dist/methods/pseudopotential.js +100 -0
  13. package/dist/model.js +123 -0
  14. package/dist/models/dft.js +102 -0
  15. package/dist/models/factory.js +36 -0
  16. package/dist/tree.js +165 -0
  17. package/package.json +81 -0
  18. package/src/data/method_list.js +2 -0
  19. package/src/data/model_list.js +2 -0
  20. package/src/data/model_method_map.js +2 -0
  21. package/src/default_methods.js +38 -0
  22. package/src/default_models.js +9 -0
  23. package/src/index.js +32 -0
  24. package/src/method.js +77 -0
  25. package/src/methods/factory.js +17 -0
  26. package/src/methods/pseudopotential.js +99 -0
  27. package/src/model.js +127 -0
  28. package/src/models/dft.js +115 -0
  29. package/src/models/factory.js +28 -0
  30. package/src/tree.js +175 -0
package/dist/data/model_list.js ADDED
@@ -0,0 +1,786 @@
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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"
410
+ }, {
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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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+ },
416
+ "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)",
424
+ "path": "/pb/qm/abin/gw/evgw0?spinOrbitCoupling=true&functional=pbesol&require=pb%2Fqm%2Fdft%2Fksdft%2Fgga%3Ffunctional%3Dpbe%26spinOrbitCoupling%3Dtrue"
425
+ }, {
426
+ "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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+ },
438
+ "name": "evGW@PBE (SOC)",
439
+ "path": "/pb/qm/abin/gw/evgw?spinOrbitCoupling=true&functional=pbe&require=pb%2Fqm%2Fdft%2Fksdft%2Fgga%3Ffunctional%3Dpbe%26spinOrbitCoupling%3Dtrue"
440
+ }, {
441
+ "parameters": {
442
+ "spinOrbitCoupling": true,
443
+ "functional": "pbesol",
444
+ "require": "pb/qm/dft/ksdft/gga?functional=pbe&spinOrbitCoupling=true"
445
+ },
446
+ "categories": {
447
+ "subtype": "evgw",
448
+ "tier1": "pb",
449
+ "tier2": "qm",
450
+ "tier3": "abin",
451
+ "type": "gw"
452
+ },
453
+ "name": "evGW@pbesol (SOC)",
454
+ "path": "/pb/qm/abin/gw/evgw?spinOrbitCoupling=true&functional=pbesol&require=pb%2Fqm%2Fdft%2Fksdft%2Fgga%3Ffunctional%3Dpbe%26spinOrbitCoupling%3Dtrue"
455
+ }, {
456
+ "parameters": {
457
+ "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",
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+ "tier2": "qm",
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+ "tier3": "dft",
481
+ "type": "ksdft",
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531
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+ }, {
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+ "path": "/pb/qm/dft/ksdft/hybrid?spinOrbitCoupling=true&functional=b3lyp"
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+ }, {
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+ },
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+ "path": "/pb/qm/dft/ksdft/hybrid?spinPolarization=collinear&functional=b3lyp"
623
+ }, {
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+ "name": "DFT Hybrid B3LYP",
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+ "path": "/pb/qm/dft/ksdft/hybrid?functional=b3lyp"
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+ }, {
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+ },
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+ "path": "/pb/qm/dft/ksdft/lda?spinOrbitCoupling=true&dispersionCorrection=dft-d3&functional=pz"
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+ }, {
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+ }, {
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698
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+ }, {
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714
+ "path": "/pb/qm/dft/ksdft/lda?spinOrbitCoupling=true&functional=pz"
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+ }, {
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730
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+ "path": "/pb/qm/dft/ksdft/lda?spinPolarization=collinear&functional=pz"
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+ "path": "/pb/qm/dft/ksdft/lda?functional=pz"
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+ },
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+ "parameters": {},
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+ "name": "Regression",
784
+ "path": "/st/det/ml/re/none"
785
+ }]
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+ };