@mat3ra/mode 2025.11.3-0 → 2025.11.5-0

This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
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/method_list.js DELETED
@@ -1,1132 +0,0 @@
1
- "use strict";
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-
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- /* eslint-disable */
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- module.exports = {
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- allMethods: [{
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- "units": [{
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- "categories": {
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- "subtype": "us",
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- "tier1": "qm",
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- "tier2": "wf",
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- "type": "psp"
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- },
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- "tags": ["pseudopotential"],
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- "name": "Ultra-soft Pseudopotential",
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- "path": "/qm/wf/none/psp/us"
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- }, {
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- "categories": {
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- "subtype": "nc",
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- "tier1": "qm",
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- "tier2": "wf",
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- "type": "psp"
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- },
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- "tags": ["pseudopotential"],
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- "name": "Norm-conserving Pseudopotential",
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- "path": "/qm/wf/none/psp/nc"
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- }, {
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- "categories": {
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- "subtype": "nc-fr",
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- "tier1": "qm",
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- "tier2": "wf",
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- "type": "psp"
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- },
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- "tags": ["pseudopotential"],
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- "name": "Norm-conserving Fully-relativistic Pseudopotential",
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- "path": "/qm/wf/none/psp/nc-fr"
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- }, {
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- "categories": {
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- "subtype": "paw",
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- "tier1": "qm",
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- "tier2": "wf",
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- "type": "psp"
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- },
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- "tags": ["pseudopotential"],
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- "name": "Projector-augmented wave Pseudopotential",
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- "path": "/qm/wf/none/psp/paw"
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- }, {
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- "categories": {
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- "tier1": "qm",
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- "tier2": "wf",
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- "type": "pw"
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- },
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- "tags": ["plane wave"],
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- "name": "Wave function: Plane wave",
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- "path": "/qm/wf/none/pw/none"
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- }],
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- "name": "Any Plane-wave Pseudopotential Method",
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- "path": "/qm/wf/none/psp/us::/qm/wf/none/psp/nc::/qm/wf/none/psp/nc-fr::/qm/wf/none/psp/paw::/qm/wf/none/pw/none"
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- }, {
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- "units": [{
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- "categories": {
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- "subtype": "least_squares",
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- "type": "linear"
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- },
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- "tags": ["exabyteML"],
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- "name": "Linear least squares regression",
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- "path": "/none/none/none/linear/least_squares"
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- }],
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- "name": "Linear least squares regression",
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- "path": "/none/none/none/linear/least_squares"
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- }, {
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- "units": [{
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- "categories": {
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- "subtype": "ridge",
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- "type": "linear"
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- },
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- "tags": ["exabyteML"],
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- "name": "Linear ridge regression",
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- "path": "/none/none/none/linear/ridge"
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- }],
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- "name": "Linear ridge regression",
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- "path": "/none/none/none/linear/ridge"
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- }, {
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- "units": [{
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- "categories": {
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- "type": "kernel_ridge",
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- "subtype": "least_squares"
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- },
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- "tags": ["exabyteML"],
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- "name": "Kernel Ridge least squares regression",
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- "path": "/none/none/none/kernel_ridge/least_squares"
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- }],
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- "name": "Kernel Ridge least squares regression",
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- "path": "/none/none/none/kernel_ridge/least_squares"
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- }, {
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- "units": [{
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- "parameters": {
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- "basisSlug": "6-31G"
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- },
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- "categories": {
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- "tier1": "qm",
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- "tier2": "wf",
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- "type": "ao",
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- "subtype": "pople"
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- },
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- "tags": ["atomic orbital"],
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- "name": "Wave function: LCAO - Pople basis set (6-31G)",
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- "path": "/qm/wf/none/ao/pople?basisSlug=6-31G"
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- }],
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- "name": "Wave function: LCAO - Pople basis set (6-31G)",
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- "path": "/qm/wf/none/ao/pople?basisSlug=6-31G"
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- }, {
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- "units": [{
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- "categories": {
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- "subtype": "gaussian",
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- "tier1": "qm",
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- "tier2": "wf",
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- "type": "smearing"
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- },
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- "tags": ["occupation number"],
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- "name": "Gaussian Smearing",
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- "path": "/qm/wf/none/smearing/gaussian"
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- }, {
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- "categories": {
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- "tier1": "opt",
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- "tier2": "diff",
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- "tier3": "ordern",
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- "type": "cg"
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- },
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- "tags": ["diagonalization"],
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- "name": "Conjugate Gradient Diagonalization",
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- "path": "/opt/diff/ordern/cg/none"
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- }, {
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- "categories": {
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- "subtype": "us",
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- "tier1": "qm",
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- "tier2": "wf",
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- "type": "psp"
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- },
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- "tags": ["pseudopotential"],
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- "name": "Ultra-soft Pseudopotential",
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- "path": "/qm/wf/none/psp/us"
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- }, {
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- "categories": {
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- "tier1": "qm",
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- "tier2": "wf",
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- "type": "pw"
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- },
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- "tags": ["plane wave"],
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- "name": "Wave function: Plane wave",
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- "path": "/qm/wf/none/pw/none"
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- }],
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- "name": "Plane-wave Ultra-soft Pseudopotential (Conjugate Gradient Diagonalization, Gaussian Smearing)",
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- "path": "/qm/wf/none/smearing/gaussian::/opt/diff/ordern/cg/none::/qm/wf/none/psp/us::/qm/wf/none/pw/none"
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- }, {
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- "units": [{
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- "categories": {
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- "subtype": "methfessel-paxton",
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- "tier1": "qm",
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- "tier2": "wf",
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- "type": "smearing"
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- },
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- "tags": ["occupation number"],
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- "name": "Methfessel-Paxton Smearing",
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- "path": "/qm/wf/none/smearing/methfessel-paxton"
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- }, {
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- "categories": {
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- "tier1": "opt",
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- "tier2": "diff",
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- "tier3": "ordern",
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- "type": "cg"
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- },
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- "tags": ["diagonalization"],
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- "name": "Conjugate Gradient Diagonalization",
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- "path": "/opt/diff/ordern/cg/none"
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- }, {
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- "categories": {
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- "subtype": "us",
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- "tier1": "qm",
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- "tier2": "wf",
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- "type": "psp"
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- },
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- "tags": ["pseudopotential"],
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- "name": "Ultra-soft Pseudopotential",
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- "path": "/qm/wf/none/psp/us"
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- }, {
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- "categories": {
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- "tier1": "qm",
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- "tier2": "wf",
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- "type": "pw"
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- },
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- "tags": ["plane wave"],
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- "name": "Wave function: Plane wave",
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- "path": "/qm/wf/none/pw/none"
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- }],
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- "name": "Plane-wave Ultra-soft Pseudopotential (Conjugate Gradient Diagonalization, Methfessel-paxton Smearing)",
196
- "path": "/qm/wf/none/smearing/methfessel-paxton::/opt/diff/ordern/cg/none::/qm/wf/none/psp/us::/qm/wf/none/pw/none"
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- }, {
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- "units": [{
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- "categories": {
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- "subtype": "linear",
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- "tier1": "qm",
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- "tier2": "wf",
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- "type": "tetrahedron"
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- },
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- "tags": ["occupation number"],
206
- "name": "Linear Tetrahedron Method",
207
- "path": "/qm/wf/none/tetrahedron/linear"
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- }, {
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- "categories": {
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- "tier1": "opt",
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- "tier2": "diff",
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- "tier3": "ordern",
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- "type": "cg"
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- },
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- "tags": ["diagonalization"],
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- "name": "Conjugate Gradient Diagonalization",
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- "path": "/opt/diff/ordern/cg/none"
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- }, {
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- "categories": {
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- "subtype": "us",
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- "tier1": "qm",
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- "tier2": "wf",
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- "type": "psp"
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- },
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- "tags": ["pseudopotential"],
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- "name": "Ultra-soft Pseudopotential",
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- "path": "/qm/wf/none/psp/us"
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- }, {
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- "categories": {
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- "tier1": "qm",
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- "tier2": "wf",
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- "type": "pw"
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- },
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- "tags": ["plane wave"],
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- "name": "Wave function: Plane wave",
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- "path": "/qm/wf/none/pw/none"
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- }],
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- "name": "Plane-wave Ultra-soft Pseudopotential (Conjugate Gradient Diagonalization, Linear Tetrahedron Method)",
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- "path": "/qm/wf/none/tetrahedron/linear::/opt/diff/ordern/cg/none::/qm/wf/none/psp/us::/qm/wf/none/pw/none"
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- }, {
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- "units": [{
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- "categories": {
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- "subtype": "gaussian",
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- "tier1": "qm",
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- "tier2": "wf",
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- "type": "smearing"
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- },
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- "tags": ["occupation number"],
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- "name": "Gaussian Smearing",
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- "path": "/qm/wf/none/smearing/gaussian"
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- }, {
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- "categories": {
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- "tier1": "linalg",
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- "tier2": "diag",
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- "type": "davidson"
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- },
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- "tags": ["diagonalization"],
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- "name": "Davidson Diagonalization",
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- "path": "/linalg/diag/none/davidson/none"
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- }, {
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- "categories": {
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- "subtype": "us",
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- "tier1": "qm",
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- "tier2": "wf",
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- "type": "psp"
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- },
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- "tags": ["pseudopotential"],
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- "name": "Ultra-soft Pseudopotential",
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- "path": "/qm/wf/none/psp/us"
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- }, {
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- "categories": {
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- "tier1": "qm",
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- "tier2": "wf",
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- "type": "pw"
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- },
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- "tags": ["plane wave"],
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- "name": "Wave function: Plane wave",
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- "path": "/qm/wf/none/pw/none"
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- }],
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- "name": "Plane-wave Ultra-soft Pseudopotential (Davidson Diagonalization, Gaussian Smearing)",
281
- "path": "/qm/wf/none/smearing/gaussian::/linalg/diag/none/davidson/none::/qm/wf/none/psp/us::/qm/wf/none/pw/none"
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- }, {
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- "units": [{
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- "categories": {
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- "subtype": "methfessel-paxton",
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- "tier1": "qm",
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- "tier2": "wf",
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- "type": "smearing"
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- },
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- "tags": ["occupation number"],
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- "name": "Methfessel-Paxton Smearing",
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- "path": "/qm/wf/none/smearing/methfessel-paxton"
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- }, {
294
- "categories": {
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- "tier1": "linalg",
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- "tier2": "diag",
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- "type": "davidson"
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- },
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- "tags": ["diagonalization"],
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- "name": "Davidson Diagonalization",
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- "path": "/linalg/diag/none/davidson/none"
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- }, {
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- "categories": {
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- "subtype": "us",
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- "tier1": "qm",
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- "tier2": "wf",
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- "type": "psp"
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- },
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- "tags": ["pseudopotential"],
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- "name": "Ultra-soft Pseudopotential",
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- "path": "/qm/wf/none/psp/us"
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- }, {
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- "categories": {
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- "tier1": "qm",
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- "tier2": "wf",
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- "type": "pw"
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- },
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- "tags": ["plane wave"],
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- "name": "Wave function: Plane wave",
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- "path": "/qm/wf/none/pw/none"
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- }],
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- "name": "Plane-wave Ultra-soft Pseudopotential (Davidson Diagonalization, Methfessel-paxton Smearing)",
323
- "path": "/qm/wf/none/smearing/methfessel-paxton::/linalg/diag/none/davidson/none::/qm/wf/none/psp/us::/qm/wf/none/pw/none"
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- }, {
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- "units": [{
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- "categories": {
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- "subtype": "linear",
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- "tier1": "qm",
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- "tier2": "wf",
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- "type": "tetrahedron"
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- },
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- "tags": ["occupation number"],
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- "name": "Linear Tetrahedron Method",
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- "path": "/qm/wf/none/tetrahedron/linear"
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- }, {
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- "categories": {
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- "tier1": "linalg",
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- "tier2": "diag",
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- "type": "davidson"
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- },
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- "tags": ["diagonalization"],
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- "name": "Davidson Diagonalization",
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- "path": "/linalg/diag/none/davidson/none"
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- }, {
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- "categories": {
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- "subtype": "us",
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- "tier1": "qm",
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- "tier2": "wf",
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- "type": "psp"
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- },
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- "tags": ["pseudopotential"],
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- "name": "Ultra-soft Pseudopotential",
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- "path": "/qm/wf/none/psp/us"
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- }, {
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- "categories": {
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- "tier1": "qm",
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- "tier2": "wf",
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- "type": "pw"
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- },
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- "tags": ["plane wave"],
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- "name": "Wave function: Plane wave",
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- "path": "/qm/wf/none/pw/none"
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- }],
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- "name": "Plane-wave Ultra-soft Pseudopotential (Davidson Diagonalization, Linear Tetrahedron Method)",
365
- "path": "/qm/wf/none/tetrahedron/linear::/linalg/diag/none/davidson/none::/qm/wf/none/psp/us::/qm/wf/none/pw/none"
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- }, {
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- "units": [{
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- "categories": {
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- "subtype": "gaussian",
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- "tier1": "qm",
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- "tier2": "wf",
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- "type": "smearing"
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- },
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- "tags": ["occupation number"],
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- "name": "Gaussian Smearing",
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- "path": "/qm/wf/none/smearing/gaussian"
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- }, {
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- "categories": {
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- "tier1": "opt",
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- "tier2": "diff",
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- "tier3": "ordern",
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- "type": "cg"
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- },
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- "tags": ["diagonalization"],
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- "name": "Conjugate Gradient Diagonalization",
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- "path": "/opt/diff/ordern/cg/none"
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- }, {
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- "categories": {
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- "subtype": "nc",
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- "tier1": "qm",
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- "tier2": "wf",
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- "type": "psp"
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- },
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- "tags": ["pseudopotential"],
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- "name": "Norm-conserving Pseudopotential",
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- "path": "/qm/wf/none/psp/nc"
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- }, {
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- "categories": {
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- "tier1": "qm",
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- "tier2": "wf",
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- "type": "pw"
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- },
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- "tags": ["plane wave"],
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- "name": "Wave function: Plane wave",
405
- "path": "/qm/wf/none/pw/none"
406
- }],
407
- "name": "Plane-wave Norm-conserving Pseudopotential (Conjugate Gradient Diagonalization, Gaussian Smearing)",
408
- "path": "/qm/wf/none/smearing/gaussian::/opt/diff/ordern/cg/none::/qm/wf/none/psp/nc::/qm/wf/none/pw/none"
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- }, {
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- "units": [{
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- "categories": {
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- "subtype": "methfessel-paxton",
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- "tier1": "qm",
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- "tier2": "wf",
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- "type": "smearing"
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- },
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- "tags": ["occupation number"],
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- "name": "Methfessel-Paxton Smearing",
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- "path": "/qm/wf/none/smearing/methfessel-paxton"
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- }, {
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- "categories": {
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- "tier1": "opt",
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- "tier2": "diff",
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- "tier3": "ordern",
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- "type": "cg"
426
- },
427
- "tags": ["diagonalization"],
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- "name": "Conjugate Gradient Diagonalization",
429
- "path": "/opt/diff/ordern/cg/none"
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- }, {
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- "categories": {
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- "subtype": "nc",
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- "tier1": "qm",
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- "tier2": "wf",
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- "type": "psp"
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- },
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- "tags": ["pseudopotential"],
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- "name": "Norm-conserving Pseudopotential",
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- "path": "/qm/wf/none/psp/nc"
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- }, {
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- "categories": {
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- "tier1": "qm",
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- "tier2": "wf",
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- "type": "pw"
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- },
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- "tags": ["plane wave"],
447
- "name": "Wave function: Plane wave",
448
- "path": "/qm/wf/none/pw/none"
449
- }],
450
- "name": "Plane-wave Norm-conserving Pseudopotential (Conjugate Gradient Diagonalization, Methfessel-paxton Smearing)",
451
- "path": "/qm/wf/none/smearing/methfessel-paxton::/opt/diff/ordern/cg/none::/qm/wf/none/psp/nc::/qm/wf/none/pw/none"
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- }, {
453
- "units": [{
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- "categories": {
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- "subtype": "linear",
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- "tier1": "qm",
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- "tier2": "wf",
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- "type": "tetrahedron"
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- },
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- "tags": ["occupation number"],
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- "name": "Linear Tetrahedron Method",
462
- "path": "/qm/wf/none/tetrahedron/linear"
463
- }, {
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- "categories": {
465
- "tier1": "opt",
466
- "tier2": "diff",
467
- "tier3": "ordern",
468
- "type": "cg"
469
- },
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- "tags": ["diagonalization"],
471
- "name": "Conjugate Gradient Diagonalization",
472
- "path": "/opt/diff/ordern/cg/none"
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- }, {
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- "categories": {
475
- "subtype": "nc",
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- "tier1": "qm",
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- "tier2": "wf",
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- "type": "psp"
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- },
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- "tags": ["pseudopotential"],
481
- "name": "Norm-conserving Pseudopotential",
482
- "path": "/qm/wf/none/psp/nc"
483
- }, {
484
- "categories": {
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- "tier1": "qm",
486
- "tier2": "wf",
487
- "type": "pw"
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- },
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- "tags": ["plane wave"],
490
- "name": "Wave function: Plane wave",
491
- "path": "/qm/wf/none/pw/none"
492
- }],
493
- "name": "Plane-wave Norm-conserving Pseudopotential (Conjugate Gradient Diagonalization, Linear Tetrahedron Method)",
494
- "path": "/qm/wf/none/tetrahedron/linear::/opt/diff/ordern/cg/none::/qm/wf/none/psp/nc::/qm/wf/none/pw/none"
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- }, {
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- "units": [{
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- "categories": {
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- "subtype": "gaussian",
499
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1041
- "tags": ["plane wave"],
1042
- "name": "Wave function: Plane wave",
1043
- "path": "/qm/wf/none/pw/none"
1044
- }],
1045
- "name": "Plane-wave Projector-augmented Wave Pseudopotential (Davidson Diagonalization, Gaussian Smearing)",
1046
- "path": "/qm/wf/none/smearing/gaussian::/linalg/diag/none/davidson/none::/qm/wf/none/psp/paw::/qm/wf/none/pw/none"
1047
- }, {
1048
- "units": [{
1049
- "categories": {
1050
- "subtype": "methfessel-paxton",
1051
- "tier1": "qm",
1052
- "tier2": "wf",
1053
- "type": "smearing"
1054
- },
1055
- "tags": ["occupation number"],
1056
- "name": "Methfessel-Paxton Smearing",
1057
- "path": "/qm/wf/none/smearing/methfessel-paxton"
1058
- }, {
1059
- "categories": {
1060
- "tier1": "linalg",
1061
- "tier2": "diag",
1062
- "type": "davidson"
1063
- },
1064
- "tags": ["diagonalization"],
1065
- "name": "Davidson Diagonalization",
1066
- "path": "/linalg/diag/none/davidson/none"
1067
- }, {
1068
- "categories": {
1069
- "subtype": "paw",
1070
- "tier1": "qm",
1071
- "tier2": "wf",
1072
- "type": "psp"
1073
- },
1074
- "tags": ["pseudopotential"],
1075
- "name": "Projector-augmented wave Pseudopotential",
1076
- "path": "/qm/wf/none/psp/paw"
1077
- }, {
1078
- "categories": {
1079
- "tier1": "qm",
1080
- "tier2": "wf",
1081
- "type": "pw"
1082
- },
1083
- "tags": ["plane wave"],
1084
- "name": "Wave function: Plane wave",
1085
- "path": "/qm/wf/none/pw/none"
1086
- }],
1087
- "name": "Plane-wave Projector-augmented Wave Pseudopotential (Davidson Diagonalization, Methfessel-paxton Smearing)",
1088
- "path": "/qm/wf/none/smearing/methfessel-paxton::/linalg/diag/none/davidson/none::/qm/wf/none/psp/paw::/qm/wf/none/pw/none"
1089
- }, {
1090
- "units": [{
1091
- "categories": {
1092
- "subtype": "linear",
1093
- "tier1": "qm",
1094
- "tier2": "wf",
1095
- "type": "tetrahedron"
1096
- },
1097
- "tags": ["occupation number"],
1098
- "name": "Linear Tetrahedron Method",
1099
- "path": "/qm/wf/none/tetrahedron/linear"
1100
- }, {
1101
- "categories": {
1102
- "tier1": "linalg",
1103
- "tier2": "diag",
1104
- "type": "davidson"
1105
- },
1106
- "tags": ["diagonalization"],
1107
- "name": "Davidson Diagonalization",
1108
- "path": "/linalg/diag/none/davidson/none"
1109
- }, {
1110
- "categories": {
1111
- "subtype": "paw",
1112
- "tier1": "qm",
1113
- "tier2": "wf",
1114
- "type": "psp"
1115
- },
1116
- "tags": ["pseudopotential"],
1117
- "name": "Projector-augmented wave Pseudopotential",
1118
- "path": "/qm/wf/none/psp/paw"
1119
- }, {
1120
- "categories": {
1121
- "tier1": "qm",
1122
- "tier2": "wf",
1123
- "type": "pw"
1124
- },
1125
- "tags": ["plane wave"],
1126
- "name": "Wave function: Plane wave",
1127
- "path": "/qm/wf/none/pw/none"
1128
- }],
1129
- "name": "Plane-wave Projector-augmented Wave Pseudopotential (Davidson Diagonalization, Linear Tetrahedron Method)",
1130
- "path": "/qm/wf/none/tetrahedron/linear::/linalg/diag/none/davidson/none::/qm/wf/none/psp/paw::/qm/wf/none/pw/none"
1131
- }]
1132
- };