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python module to json files #69

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2d57152
clear away python module framework
loriab Mar 3, 2020
ff79030
first generated from qcel
loriab Mar 3, 2020
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437 changes: 437 additions & 0 deletions qcschema/AtomicInput.json
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1,098 changes: 1,098 additions & 0 deletions qcschema/AtomicResult.json
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190 changes: 190 additions & 0 deletions qcschema/AtomicResultProperties.json
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{
"title": "AtomicResultProperties",
"description": "Named properties of quantum chemistry computations following the MolSSI QCSchema.\n\n\nParameters\n----------\ncalcinfo_nbasis : int, Optional\n The number of basis functions for the computation.\ncalcinfo_nmo : int, Optional\n The number of molecular orbitals for the computation.\ncalcinfo_nalpha : int, Optional\n The number of alpha electrons in the computation.\ncalcinfo_nbeta : int, Optional\n The number of beta electrons in the computation.\ncalcinfo_natom : int, Optional\n The number of atoms in the computation.\nnuclear_repulsion_energy : float, Optional\n The nuclear repulsion energy energy.\nreturn_energy : float, Optional\n The energy of the requested method, identical to `return_value` for energy computations.\nscf_one_electron_energy : float, Optional\n The one-electron (core Hamiltonian) energy contribution to the total SCF energy.\nscf_two_electron_energy : float, Optional\n The two-electron energy contribution to the total SCF energy.\nscf_vv10_energy : float, Optional\n The VV10 functional energy contribution to the total SCF energy.\nscf_xc_energy : float, Optional\n The functional (XC) energy contribution to the total SCF energy.\nscf_dispersion_correction_energy : float, Optional\n The dispersion correction appended to an underlying functional when a DFT-D method is requested.\nscf_dipole_moment : List[float], Optional\n The X, Y, and Z dipole components.\nscf_total_energy : float, Optional\n The total electronic energy of the SCF stage of the calculation.\nscf_iterations : int, Optional\n The number of SCF iterations taken before convergence.\nmp2_same_spin_correlation_energy : float, Optional\n The portion of MP2 doubles correlation energy from same-spin (i.e. triplet) correlations.\nmp2_opposite_spin_correlation_energy : float, Optional\n The portion of MP2 doubles correlation energy from opposite-spin (i.e. singlet) correlations.\nmp2_singles_energy : float, Optional\n The singles portion of the MP2 correlation energy. Zero except in ROHF.\nmp2_doubles_energy : float, Optional\n The doubles portion of the MP2 correlation energy including same-spin and opposite-spin correlations.\nmp2_total_correlation_energy : float, Optional\n The MP2 correlation energy.\nmp2_correlation_energy : float, Optional\n The MP2 correlation energy.\nmp2_total_energy : float, Optional\n The total MP2 energy (MP2 correlation energy + HF energy).\nmp2_dipole_moment : List[float], Optional\n The MP2 X, Y, and Z dipole components.\nccsd_same_spin_correlation_energy : float, Optional\n The portion of CCSD doubles correlation energy from same-spin (i.e. triplet) correlations.\nccsd_opposite_spin_correlation_energy : float, Optional\n The portion of CCSD doubles correlation energy from opposite-spin (i.e. singlet) correlations\nccsd_singles_energy : float, Optional\n The singles portion of the CCSD correlation energy. Zero except in ROHF.\nccsd_doubles_energy : float, Optional\n The doubles portion of the CCSD correlation energy including same-spin and opposite-spin correlations.\nccsd_correlation_energy : float, Optional\n The CCSD correlation energy.\nccsd_total_energy : float, Optional\n The total CCSD energy (CCSD correlation energy + HF energy).\nccsd_dipole_moment : List[float], Optional\n The CCSD X, Y, and Z dipole components.\nccsd_iterations : int, Optional\n The number of CCSD iterations taken before convergence.\nccsd_prt_pr_correlation_energy : float, Optional\n The CCSD(T) correlation energy.\nccsd_prt_pr_total_energy : float, Optional\n The total CCSD(T) energy (CCSD(T) correlation energy + HF energy).\nccsd_prt_pr_dipole_moment : List[float], Optional\n The CCSD(T) X, Y, and Z dipole components.",
"type": "object",
"properties": {
"calcinfo_nbasis": {
"title": "Calcinfo Nbasis",
"description": "The number of basis functions for the computation.",
"type": "integer"
},
"calcinfo_nmo": {
"title": "Calcinfo Nmo",
"description": "The number of molecular orbitals for the computation.",
"type": "integer"
},
"calcinfo_nalpha": {
"title": "Calcinfo Nalpha",
"description": "The number of alpha electrons in the computation.",
"type": "integer"
},
"calcinfo_nbeta": {
"title": "Calcinfo Nbeta",
"description": "The number of beta electrons in the computation.",
"type": "integer"
},
"calcinfo_natom": {
"title": "Calcinfo Natom",
"description": "The number of atoms in the computation.",
"type": "integer"
},
"nuclear_repulsion_energy": {
"title": "Nuclear Repulsion Energy",
"description": "The nuclear repulsion energy energy.",
"type": "number"
},
"return_energy": {
"title": "Return Energy",
"description": "The energy of the requested method, identical to `return_value` for energy computations.",
"type": "number"
},
"scf_one_electron_energy": {
"title": "Scf One Electron Energy",
"description": "The one-electron (core Hamiltonian) energy contribution to the total SCF energy.",
"type": "number"
},
"scf_two_electron_energy": {
"title": "Scf Two Electron Energy",
"description": "The two-electron energy contribution to the total SCF energy.",
"type": "number"
},
"scf_vv10_energy": {
"title": "Scf Vv10 Energy",
"description": "The VV10 functional energy contribution to the total SCF energy.",
"type": "number"
},
"scf_xc_energy": {
"title": "Scf Xc Energy",
"description": "The functional (XC) energy contribution to the total SCF energy.",
"type": "number"
},
"scf_dispersion_correction_energy": {
"title": "Scf Dispersion Correction Energy",
"description": "The dispersion correction appended to an underlying functional when a DFT-D method is requested.",
"type": "number"
},
"scf_dipole_moment": {
"title": "Scf Dipole Moment",
"description": "The X, Y, and Z dipole components.",
"type": "array",
"items": {
"type": "number"
}
},
"scf_total_energy": {
"title": "Scf Total Energy",
"description": "The total electronic energy of the SCF stage of the calculation.",
"type": "number"
},
"scf_iterations": {
"title": "Scf Iterations",
"description": "The number of SCF iterations taken before convergence.",
"type": "integer"
},
"mp2_same_spin_correlation_energy": {
"title": "Mp2 Same Spin Correlation Energy",
"description": "The portion of MP2 doubles correlation energy from same-spin (i.e. triplet) correlations.",
"type": "number"
},
"mp2_opposite_spin_correlation_energy": {
"title": "Mp2 Opposite Spin Correlation Energy",
"description": "The portion of MP2 doubles correlation energy from opposite-spin (i.e. singlet) correlations.",
"type": "number"
},
"mp2_singles_energy": {
"title": "Mp2 Singles Energy",
"description": "The singles portion of the MP2 correlation energy. Zero except in ROHF.",
"type": "number"
},
"mp2_doubles_energy": {
"title": "Mp2 Doubles Energy",
"description": "The doubles portion of the MP2 correlation energy including same-spin and opposite-spin correlations.",
"type": "number"
},
"mp2_total_correlation_energy": {
"title": "Mp2 Total Correlation Energy",
"description": "The MP2 correlation energy.",
"type": "number"
},
"mp2_correlation_energy": {
"title": "Mp2 Correlation Energy",
"description": "The MP2 correlation energy.",
"type": "number"
},
"mp2_total_energy": {
"title": "Mp2 Total Energy",
"description": "The total MP2 energy (MP2 correlation energy + HF energy).",
"type": "number"
},
"mp2_dipole_moment": {
"title": "Mp2 Dipole Moment",
"description": "The MP2 X, Y, and Z dipole components.",
"type": "array",
"items": {
"type": "number"
}
},
"ccsd_same_spin_correlation_energy": {
"title": "Ccsd Same Spin Correlation Energy",
"description": "The portion of CCSD doubles correlation energy from same-spin (i.e. triplet) correlations.",
"type": "number"
},
"ccsd_opposite_spin_correlation_energy": {
"title": "Ccsd Opposite Spin Correlation Energy",
"description": "The portion of CCSD doubles correlation energy from opposite-spin (i.e. singlet) correlations",
"type": "number"
},
"ccsd_singles_energy": {
"title": "Ccsd Singles Energy",
"description": "The singles portion of the CCSD correlation energy. Zero except in ROHF.",
"type": "number"
},
"ccsd_doubles_energy": {
"title": "Ccsd Doubles Energy",
"description": "The doubles portion of the CCSD correlation energy including same-spin and opposite-spin correlations.",
"type": "number"
},
"ccsd_correlation_energy": {
"title": "Ccsd Correlation Energy",
"description": "The CCSD correlation energy.",
"type": "number"
},
"ccsd_total_energy": {
"title": "Ccsd Total Energy",
"description": "The total CCSD energy (CCSD correlation energy + HF energy).",
"type": "number"
},
"ccsd_dipole_moment": {
"title": "Ccsd Dipole Moment",
"description": "The CCSD X, Y, and Z dipole components.",
"type": "array",
"items": {
"type": "number"
}
},
"ccsd_iterations": {
"title": "Ccsd Iterations",
"description": "The number of CCSD iterations taken before convergence.",
"type": "integer"
},
"ccsd_prt_pr_correlation_energy": {
"title": "Ccsd Prt Pr Correlation Energy",
"description": "The CCSD(T) correlation energy.",
"type": "number"
},
"ccsd_prt_pr_total_energy": {
"title": "Ccsd Prt Pr Total Energy",
"description": "The total CCSD(T) energy (CCSD(T) correlation energy + HF energy).",
"type": "number"
},
"ccsd_prt_pr_dipole_moment": {
"title": "Ccsd Prt Pr Dipole Moment",
"description": "The CCSD(T) X, Y, and Z dipole components.",
"type": "array",
"items": {
"type": "number"
}
}
},
"additionalProperties": false
}
144 changes: 144 additions & 0 deletions qcschema/BasisCenter.json
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{
"title": "BasisCenter",
"description": "Data for a single atom/center in a basis set.\n\n\nParameters\n----------\nelectron_shells : :class:`ElectronShell`\n Electronic shells for this center.\necp_electrons : int, Default: 0\n Number of electrons replace by ECP potentials.\necp_potentials : :class:`ECPPotential`, Optional\n ECPs for this center.",
"type": "object",
"properties": {
"electron_shells": {
"title": "Electron Shells",
"description": "Electronic shells for this center.",
"type": "array",
"items": {
"$ref": "#/definitions/ElectronShell"
}
},
"ecp_electrons": {
"title": "Ecp Electrons",
"description": "Number of electrons replace by ECP potentials.",
"default": 0,
"type": "integer"
},
"ecp_potentials": {
"title": "Ecp Potentials",
"description": "ECPs for this center.",
"type": "array",
"items": {
"$ref": "#/definitions/ECPPotential"
}
}
},
"required": [
"electron_shells"
],
"additionalProperties": false,
"definitions": {
"ElectronShell": {
"title": "ElectronShell",
"description": "Information for a single electronic shell\n\n\nParameters\n----------\nangular_momentum : List[int]\n Angular momentum for this shell.\nharmonic_type : {spherical,cartesian}\n\n The angular momentum representation of a shell.\n \nexponents : List[float]\n Exponents for this contracted shell.\ncoefficients : List[List[float]]\n General contraction coefficients for this shell, individual list components will be the individual segment contraction coefficients.",
"type": "object",
"properties": {
"angular_momentum": {
"title": "Angular Momentum",
"description": "Angular momentum for this shell.",
"type": "array",
"items": {
"type": "integer"
}
},
"harmonic_type": {
"title": "Harmonic Type",
"description": "\n The angular momentum representation of a shell.\n ",
"enum": [
"spherical",
"cartesian"
],
"type": "string"
},
"exponents": {
"title": "Exponents",
"description": "Exponents for this contracted shell.",
"type": "array",
"items": {
"type": "number"
}
},
"coefficients": {
"title": "Coefficients",
"description": "General contraction coefficients for this shell, individual list components will be the individual segment contraction coefficients.",
"type": "array",
"items": {
"type": "array",
"items": {
"type": "number"
}
}
}
},
"required": [
"angular_momentum",
"harmonic_type",
"exponents",
"coefficients"
],
"additionalProperties": false
},
"ECPPotential": {
"title": "ECPPotential",
"description": "Information for a single ECP potential.\n\n\nParameters\n----------\necp_type : {scalar,spinorbit}\n\n The type of the ECP potential.\n \nangular_momentum : List[int]\n Angular momentum for the ECPs.\nr_exponents : List[int]\n Exponents of the 'r' term.\ngaussian_exponents : List[float]\n Exponents of the 'gaussian' term.\ncoefficients : List[List[float]]\n General contraction coefficients for this shell, individual list components will be the individual segment contraction coefficients.",
"type": "object",
"properties": {
"ecp_type": {
"title": "Ecp Type",
"description": "\n The type of the ECP potential.\n ",
"enum": [
"scalar",
"spinorbit"
],
"type": "string"
},
"angular_momentum": {
"title": "Angular Momentum",
"description": "Angular momentum for the ECPs.",
"type": "array",
"items": {
"type": "integer"
}
},
"r_exponents": {
"title": "R Exponents",
"description": "Exponents of the 'r' term.",
"type": "array",
"items": {
"type": "integer"
}
},
"gaussian_exponents": {
"title": "Gaussian Exponents",
"description": "Exponents of the 'gaussian' term.",
"type": "array",
"items": {
"type": "number"
}
},
"coefficients": {
"title": "Coefficients",
"description": "General contraction coefficients for this shell, individual list components will be the individual segment contraction coefficients.",
"type": "array",
"items": {
"type": "array",
"items": {
"type": "number"
}
}
}
},
"required": [
"ecp_type",
"angular_momentum",
"r_exponents",
"gaussian_exponents",
"coefficients"
],
"additionalProperties": false
}
}
}
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