@mat3ra/esse 2024.3.20-0 → 2024.3.25-0

package/lib/js/schema/3pse/file/applications/espresso/7.2/pw.x/electrons.json

@@ -1,163 +0,0 @@
-{
-    "$id": "3pse/file/applications/espresso/7.2/pw.x/electrons",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "electrons schema",
-    "type": "object",
-    "additionalProperties": false,
-    "properties": {
-        "electron_maxstep": {
-            "type": "integer",
-            "default": 100,
-            "description": "maximum number of iterations in a scf step. If exact exchange is active, this will affect the inner loops."
-        },
-        "exx_maxstep": {
-            "type": "integer",
-            "default": 100,
-            "description": "maximum number of outer iterations in a scf calculation with exact exchange."
-        },
-        "scf_must_converge": {
-            "type": "boolean",
-            "default": true,
-            "description": "If .false. do not stop molecular dynamics or ionic relaxation when electron_maxstep is reached. Use with care."
-        },
-        "conv_thr": {
-            "type": "number"
-        },
-        "adaptive_thr": {
-            "type": "boolean",
-            "default": false,
-            "description": "If .TRUE. this turns on the use of an adaptive conv_thr for the inner scf loops when using EXX."
-        },
-        "conv_thr_init": {
-            "type": "number",
-            "description": "When adaptive_thr = .TRUE. this is the convergence threshold used for the first scf cycle."
-        },
-        "conv_thr_multi": {
-            "type": "number",
-            "description": "When adaptive_thr = .TRUE. the convergence threshold for each scf cycle is given by: max( conv_thr, conv_thr_multi * dexx )"
-        },
-        "mixing_mode": {
-            "type": "string",
-            "enum": [
-                "plain",
-                "TF",
-                "local-TF"
-            ],
-            "default": "plain"
-        },
-        "mixing_beta": {
-            "type": "number",
-            "description": "mixing factor for self-consistency"
-        },
-        "mixing_ndim": {
-            "type": "integer",
-            "default": 8,
-            "description": "number of iterations used in mixing scheme"
-        },
-        "mixing_fixed_ns": {
-            "type": "integer",
-            "default": 0,
-            "description": "For DFT+U : number of iterations with fixed ns ( ns is the atomic density appearing in the Hubbard term )."
-        },
-        "diagonalization": {
-            "type": "string",
-            "enum": [
-                "david",
-                "cg",
-                "ppcg",
-                "paro",
-                "ParO",
-                "rmm-davidson",
-                "rmm-paro"
-            ],
-            "default": "david"
-        },
-        "diago_thr_init": {
-            "type": "number",
-            "description": "Convergence threshold (ethr) for iterative diagonalization (the check is on eigenvalue convergence)."
-        },
-        "diago_cg_maxiter": {
-            "type": "integer",
-            "description": "For conjugate gradient diagonalization:  max number of iterations"
-        },
-        "diago_ppcg_maxiter": {
-            "type": "integer",
-            "description": "For ppcg diagonalization:  max number of iterations"
-        },
-        "diago_david_ndim": {
-            "type": "integer",
-            "default": 2,
-            "description": "For Davidson diagonalization: dimension of workspace (number of wavefunction packets, at least 2 needed)."
-        },
-        "diago_rmm_ndim": {
-            "type": "integer",
-            "default": 4,
-            "description": "For RMM-DIIS diagonalization: dimension of workspace (number of wavefunction packets, at least 2 needed)."
-        },
-        "diago_rmm_conv": {
-            "type": "boolean",
-            "default": false,
-            "description": "If .TRUE., RMM-DIIS is performed up to converge. If .FALSE., RMM-DIIS is performed only once."
-        },
-        "diago_gs_nblock": {
-            "type": "integer",
-            "default": 16,
-            "description": "For RMM-DIIS diagonalization: blocking size of Gram-Schmidt orthogonalization"
-        },
-        "diago_full_acc": {
-            "type": "boolean",
-            "default": false,
-            "description": "If .TRUE. all the empty states are diagonalized at the same level of accuracy of the occupied ones. Otherwise the empty states are diagonalized using a larger threshold (this should not affect total energy, forces, and other ground-state properties)."
-        },
-        "efield": {
-            "type": "number",
-            "description": "Amplitude of the finite electric field (in Ry a.u.; 1 a.u. = 36.3609*10^10 V/m). Used only if lelfield==.TRUE. and if k-points (K_POINTS card) are not automatic."
-        },
-        "efield_cart": {
-            "$schema": "http://json-schema.org/draft-07/schema#",
-            "title": "array of 3 number elements schema",
-            "type": "array",
-            "minItems": 3,
-            "maxItems": 3,
-            "items": {
-                "type": "number"
-            }
-        },
-        "efield_phase": {
-            "type": "string",
-            "enum": [
-                "read",
-                "write",
-                "none"
-            ],
-            "default": "none"
-        },
-        "startingpot": {
-            "type": "string",
-            "enum": [
-                "atomic",
-                "file"
-            ]
-        },
-        "startingwfc": {
-            "type": "string",
-            "enum": [
-                "atomic",
-                "atomic+random",
-                "random",
-                "file"
-            ],
-            "default": "atomic+random"
-        },
-        "tqr": {
-            "type": "boolean",
-            "default": false,
-            "description": "If .true., use a real-space algorithm for augmentation charges of ultrasoft pseudopotentials and PAWsets. Faster but numerically less accurate than the default G-space algorithm. Use with care and after testing!"
-        },
-        "real_space": {
-            "type": "boolean",
-            "default": false,
-            "description": "If .true., exploit real-space localization to compute matrix elements for nonlocal projectors. Faster and in principle better scaling than the default G-space algorithm, but numerically less accurate, may lead to some loss of translational invariance. Use with care and after testing!"
-        }
-    }
-}

package/lib/js/schema/3pse/file/applications/espresso/7.2/pw.x/hubbard.json

@@ -1,219 +0,0 @@
-{
-    "$id": "3pse/file/applications/espresso/7.2/pw.x/hubbard",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "hubbard schema",
-    "type": "object",
-    "additionalProperties": false,
-    "properties": {
-        "card_option": {
-            "type": "string",
-            "enum": [
-                "atomic",
-                "ortho-atomic",
-                "norm-atomic",
-                "wf",
-                "pseudo"
-            ]
-        },
-        "values": {
-            "oneOf": [
-                {
-                    "description": "IF DFT+U",
-                    "type": "array",
-                    "items": {
-                        "oneOf": [
-                            {
-                                "type": "object",
-                                "description": "https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1764",
-                                "additionalProperties": false,
-                                "properties": {
-                                    "U": {
-                                        "type": "string",
-                                        "enum": [
-                                            "U"
-                                        ],
-                                        "description": "string constant \"U\"; indicates the specs for the U parameter will be given"
-                                    },
-                                    "label": {
-                                        "type": "string",
-                                        "description": "label of the atom (as defined in ATOMIC_SPECIES)"
-                                    },
-                                    "manifold": {
-                                        "type": "string",
-                                        "description": "specs of the manifold (e.g., 3d, 2p...)"
-                                    },
-                                    "u_val": {
-                                        "type": "number",
-                                        "description": "value of the U parameter (in eV)"
-                                    }
-                                }
-                            },
-                            {
-                                "type": "object",
-                                "description": "https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1784",
-                                "additionalProperties": false,
-                                "properties": {
-                                    "J0": {
-                                        "type": "string",
-                                        "enum": [
-                                            "J0"
-                                        ],
-                                        "description": "string constant \"J0\"; indicates the specs for the J0 parameter will be given"
-                                    },
-                                    "label": {
-                                        "type": "string",
-                                        "description": "label of the atom (as defined in ATOMIC_SPECIES)"
-                                    },
-                                    "manifold": {
-                                        "type": "string",
-                                        "description": "specs of the manifold (e.g., 3d, 2p...)"
-                                    },
-                                    "j0_val": {
-                                        "type": "number",
-                                        "description": "value of the J0 parameter (in eV)"
-                                    }
-                                }
-                            }
-                        ]
-                    }
-                },
-                {
-                    "description": "IF DFT+U+J",
-                    "type": "array",
-                    "items": {
-                        "type": "object",
-                        "description": "https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1817",
-                        "additionalProperties": false,
-                        "properties": {
-                            "paramType": {
-                                "type": "string",
-                                "enum": [
-                                    "U",
-                                    "J",
-                                    "B",
-                                    "E2",
-                                    "E3"
-                                ],
-                                "description": "character describing the type of Hubbard parameter allowed values: U, J and either B (for d-orbitals) or E2 and E3 (for f-orbitals)"
-                            },
-                            "label": {
-                                "type": "string",
-                                "description": "label of the atom (as defined in ATOMIC_SPECIES)"
-                            },
-                            "manifold": {
-                                "type": "string",
-                                "description": "specs of the manifold (e.g., 3d, 2p...)"
-                            },
-                            "paramValue": {
-                                "type": "number",
-                                "description": "value of the J0 parameter (in eV)"
-                            }
-                        }
-                    }
-                },
-                {
-                    "description": "IF DFT+U+V",
-                    "type": "array",
-                    "items": {
-                        "oneOf": [
-                            {
-                                "type": "object",
-                                "description": "https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1847",
-                                "additionalProperties": false,
-                                "properties": {
-                                    "U": {
-                                        "type": "string",
-                                        "enum": [
-                                            "U"
-                                        ],
-                                        "description": "string constant \"U\"; indicates the specs for the U parameter will be given"
-                                    },
-                                    "label": {
-                                        "type": "string",
-                                        "description": "label of the atom (as defined in ATOMIC_SPECIES)"
-                                    },
-                                    "manifold": {
-                                        "type": "string",
-                                        "description": "specs of the manifold (e.g., 3d, 2p...)"
-                                    },
-                                    "u_val": {
-                                        "type": "number",
-                                        "description": "value of the U parameter (in eV)"
-                                    }
-                                }
-                            },
-                            {
-                                "type": "object",
-                                "description": "https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1865",
-                                "additionalProperties": false,
-                                "properties": {
-                                    "J0": {
-                                        "type": "string",
-                                        "enum": [
-                                            "J0"
-                                        ],
-                                        "description": "string constant \"J0\"; indicates the specs for the J0 parameter will be given"
-                                    },
-                                    "label": {
-                                        "type": "string",
-                                        "description": "label of the atom (as defined in ATOMIC_SPECIES)"
-                                    },
-                                    "manifold": {
-                                        "type": "string",
-                                        "description": "specs of the manifold (e.g., 3d, 2p...)"
-                                    },
-                                    "j0_val": {
-                                        "type": "number",
-                                        "description": "value of the J0 parameter (in eV)"
-                                    }
-                                }
-                            },
-                            {
-                                "type": "object",
-                                "description": "https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1884",
-                                "additionalProperties": false,
-                                "properties": {
-                                    "V": {
-                                        "type": "string",
-                                        "enum": [
-                                            "V"
-                                        ],
-                                        "description": "string constant \"V\"; indicates the specs for the V parameter will be given"
-                                    },
-                                    "label(I)": {
-                                        "type": "string",
-                                        "description": "label of the atom I (as defined in ATOMIC_SPECIES)"
-                                    },
-                                    "manifold(I)": {
-                                        "type": "string",
-                                        "description": "specs of the manifold for atom I (e.g., 3d, 2p...)"
-                                    },
-                                    "label(J)": {
-                                        "type": "string",
-                                        "description": "label of the atom J (as defined in ATOMIC_SPECIES)"
-                                    },
-                                    "manifold(J)": {
-                                        "type": "string",
-                                        "description": "specs of the manifold for atom J (e.g., 3d, 2p...)"
-                                    },
-                                    "I": {
-                                        "type": "integer",
-                                        "description": "index of the atom I"
-                                    },
-                                    "J": {
-                                        "type": "integer",
-                                        "description": "index of the atom J"
-                                    },
-                                    "v_val(I,J)": {
-                                        "type": "number",
-                                        "description": "value of the V parameter for the atom pair I,J (in eV)"
-                                    }
-                                }
-                            }
-                        ]
-                    }
-                }
-            ]
-        }
-    }
-}

package/lib/js/schema/3pse/file/applications/espresso/7.2/pw.x/ions.json

@@ -1,216 +0,0 @@
-{
-    "$id": "3pse/file/applications/espresso/7.2/pw.x/ions",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "ions schema",
-    "type": "object",
-    "oneOf": [
-        {
-            "type": "object",
-            "additionalProperties": false,
-            "properties": {
-                "ion_dynamics": {
-                    "type": "string",
-                    "enum": [
-                        "bfgs",
-                        "damp",
-                        "fire"
-                    ],
-                    "default": "bfgs",
-                    "description": "CASE: calculation == 'relax'"
-                }
-            }
-        },
-        {
-            "type": "object",
-            "additionalProperties": false,
-            "properties": {
-                "ion_dynamics": {
-                    "type": "string",
-                    "enum": [
-                        "verlet",
-                        "langevin",
-                        "langevin-smc"
-                    ],
-                    "default": "verlet",
-                    "description": "CASE: calculation == 'md'"
-                }
-            }
-        },
-        {
-            "type": "object",
-            "additionalProperties": false,
-            "properties": {
-                "ion_dynamics": {
-                    "type": "string",
-                    "enum": [
-                        "bfgs",
-                        "damp"
-                    ],
-                    "default": "bfgs",
-                    "description": "CASE: calculation == 'vc-relax'"
-                }
-            }
-        },
-        {
-            "type": "object",
-            "additionalProperties": false,
-            "properties": {
-                "ion_dynamics": {
-                    "type": "string",
-                    "enum": [
-                        "beeman"
-                    ],
-                    "default": "beeman",
-                    "description": "CASE: calculation == 'vc-md'"
-                }
-            }
-        }
-    ],
-    "additionalProperties": false,
-    "properties": {
-        "ion_positions": {
-            "type": "string",
-            "enum": [
-                "default",
-                "from_input"
-            ],
-            "default": "default"
-        },
-        "ion_velocities": {
-            "type": "string",
-            "enum": [
-                "default",
-                "from_input"
-            ],
-            "default": "default"
-        },
-        "pot_extrapolation": {
-            "type": "string",
-            "enum": [
-                "none",
-                "atomic",
-                "first_order",
-                "second_order"
-            ],
-            "default": "atomic",
-            "description": "Used to extrapolate the potential from preceding ionic steps."
-        },
-        "wfc_extrapolation": {
-            "type": "string",
-            "enum": [
-                "none",
-                "first_order",
-                "second_order"
-            ],
-            "default": "none",
-            "description": "Used to extrapolate the wavefunctions from preceding ionic steps."
-        },
-        "remove_rigid_rot": {
-            "type": "boolean",
-            "default": false,
-            "description": "This keyword is useful when simulating the dynamics and/or the thermodynamics of an isolated system. If set to true the total torque of the internal forces is set to zero by adding new forces that compensate the spurious interaction with the periodic images. This allows for the use of smaller supercells."
-        },
-        "ion_temperature": {
-            "type": "string",
-            "enum": [
-                "rescaling",
-                "rescale-v",
-                "rescale-T",
-                "reduce-T",
-                "berendsen",
-                "andersen",
-                "svr",
-                "initial",
-                "not_controlled"
-            ],
-            "default": "not_controlled"
-        },
-        "tempw": {
-            "type": "number",
-            "description": "Starting temperature (Kelvin) in MD runs target temperature for most thermostats.",
-            "default": 300
-        },
-        "tolp": {
-            "type": "number",
-            "description": "Tolerance for velocity rescaling. Velocities are rescaled if the run-averaged and target temperature differ more than tolp.",
-            "default": 100
-        },
-        "delta_t": {
-            "type": "number",
-            "default": 1
-        },
-        "nraise": {
-            "type": "integer",
-            "default": 1
-        },
-        "refold_pos": {
-            "type": "boolean",
-            "default": false,
-            "description": "This keyword applies only in the case of molecular dynamics or damped dynamics. If true the ions are refolded at each step into the supercell."
-        },
-        "upscale": {
-            "type": "number",
-            "description": "Max reduction factor for conv_thr during structural optimization conv_thr is automatically reduced when the relaxation approaches convergence so that forces are still accurate, but conv_thr will not be reduced to less that conv_thr / upscale.",
-            "default": 100
-        },
-        "bfgs_ndim": {
-            "type": "integer",
-            "default": 1,
-            "description": "Number of old forces and displacements vectors used in the PULAY mixing of the residual vectors obtained on the basis of the inverse hessian matrix given by the BFGS algorithm."
-        },
-        "trust_radius_max": {
-            "type": "number",
-            "description": "Maximum ionic displacement in the structural relaxation. (bfgs only)",
-            "default": 0.8
-        },
-        "trust_radius_min": {
-            "type": "number",
-            "description": "Minimum ionic displacement in the structural relaxation BFGS is reset when trust_radius < trust_radius_min. (bfgs only)",
-            "default": 0.001
-        },
-        "trust_radius_ini": {
-            "type": "number",
-            "description": "Initial ionic displacement in the structural relaxation. (bfgs only)",
-            "default": 0.5
-        },
-        "w_1": {
-            "type": "number",
-            "default": 0.01
-        },
-        "w_2": {
-            "type": "number",
-            "description": "Parameters used in line search based on the Wolfe conditions. (bfgs only)",
-            "default": 0.5
-        },
-        "fire_alpha_init": {
-            "type": "number",
-            "description": "Initial value of the alpha mixing factor in the FIRE minimization scheme; recommended values are between 0.1 and 0.3",
-            "default": 0.2
-        },
-        "fire_falpha": {
-            "type": "number",
-            "description": "Scaling of the alpha mixing parameter for steps with P > 0;",
-            "default": 0.99
-        },
-        "fire_nmin": {
-            "type": "integer",
-            "default": 5,
-            "description": "Minimum number of steps with P > 0 before increase of dt"
-        },
-        "fire_f_inc": {
-            "type": "number",
-            "description": "Factor for increasing dt",
-            "default": 1.1
-        },
-        "fire_f_dec": {
-            "type": "number",
-            "description": "Factor for decreasing dt",
-            "default": 0.5
-        },
-        "fire_dtmax": {
-            "type": "number",
-            "description": "Determines the maximum value of dt in the FIRE minimization; dtmax = fire_dtmax*dt",
-            "default": 10
-        }
-    }
-}