@mat3ra/esse 2024.2.6-0 → 2024.2.19-1

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

@@ -0,0 +1,181 @@
+{
+    "$id": "3pse/file/applications/espresso/7.2/pw.x/control",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "control schema",
+    "type": "object",
+    "additionalProperties": false,
+    "properties": {
+        "calculation": {
+            "description": "A string describing the task to be performed",
+            "type": "string",
+            "enum": [
+                "scf",
+                "nscf",
+                "bands",
+                "relax",
+                "md",
+                "vc-relax",
+                "vc-md"
+            ],
+            "default": "scf"
+        },
+        "title": {
+            "description": "reprinted on output.",
+            "type": "string",
+            "default": ""
+        },
+        "verbosity": {
+            "description": "Currently two verbosity levels are implemented: high, low. 'debug' and 'medium' have the same effect as 'high'; 'default' and 'minimal' as 'low'",
+            "type": "string",
+            "enum": [
+                "high",
+                "low",
+                "debug",
+                "medium",
+                "minimal",
+                "default"
+            ],
+            "default": "low"
+        },
+        "restart_mode": {
+            "type": "string",
+            "enum": [
+                "from_scratch",
+                "restart"
+            ],
+            "default": "from_scratch"
+        },
+        "wf_collect": {
+            "type": "boolean",
+            "description": "OBSOLETE - NO LONGER IMPLEMENTED"
+        },
+        "nstep": {
+            "description": "Default: 1 if calculation == 'scf', 'nscf', 'bands'; 50 for the other cases; Number of molecular-dynamics or structural optimization steps performed in this run. If set to 0, the code performs a quick \"dry run\", stopping just after initialization. This is useful to check for input correctness and to have the summary printed. NOTE: in MD calculations, the code will perform \"nstep\" steps even if restarting from a previously interrupted calculation.",
+            "type": "number",
+            "default": 1
+        },
+        "iprint": {
+            "description": "band energies are written every iprint iterations",
+            "type": "number"
+        },
+        "tstress": {
+            "type": "boolean",
+            "default": false,
+            "description": "calculate stress. It is set to .TRUE. automatically if calculation == 'vc-md' or 'vc-relax'"
+        },
+        "tprnfor": {
+            "type": "boolean",
+            "description": "calculate forces. It is set to .TRUE. automatically if calculation == 'relax','md','vc-md'"
+        },
+        "dt": {
+            "type": "number",
+            "description": "time step for molecular dynamics, in Rydberg atomic units (1 a.u.=4.8378 * 10^-17 s : beware, the CP code uses Hartree atomic units, half that much!!!)",
+            "default": 20
+        },
+        "outdir": {
+            "type": "string",
+            "description": "input, temporary, output files are found in this directory, see also wfcdir"
+        },
+        "wfcdir": {
+            "type": "string",
+            "description": "This directory specifies where to store files generated by each processor (*.wfc{N}, *.igk{N}, etc.). Useful for machines without a parallel file system: set wfcdir to a local file system, while outdir should be a parallel or network file system, visible to all processors. Beware: in order to restart from interrupted runs, or to perform further calculations using the produced data files, you may need to copy files to outdir. Works only for pw.x."
+        },
+        "prefix": {
+            "type": "string",
+            "description": "prepended to input/output filenames: prefix.wfc, prefix.rho, etc.",
+            "default": "pwscf"
+        },
+        "lkpoint_dir": {
+            "type": "boolean",
+            "description": "OBSOLETE - NO LONGER IMPLEMENTED"
+        },
+        "max_seconds": {
+            "type": "number",
+            "default": 10000000,
+            "description": "Jobs stops after max_seconds CPU time. Use this option in conjunction with option restart_mode if you need to split a job too long to complete into shorter jobs that fit into your batch queues."
+        },
+        "etot_conv_thr": {
+            "type": "number",
+            "default": 0.0001,
+            "description": "Convergence threshold on total energy (a.u) for ionic minimization: the convergence criterion is satisfied when the total energy changes less than etot_conv_thr between two consecutive scf steps. Note that etot_conv_thr is extensive, like the total energy. See also forc_conv_thr - both criteria must be satisfied"
+        },
+        "forc_conv_thr": {
+            "type": "number",
+            "default": 0.001,
+            "description": "Convergence threshold on forces (a.u) for ionic minimization: the convergence criterion is satisfied when all components of all forces are smaller than forc_conv_thr. See also etot_conv_thr - both criteria must be satisfied"
+        },
+        "disk_io": {
+            "type": "string",
+            "enum": [
+                "high",
+                "medium",
+                "low",
+                "nowf",
+                "none"
+            ],
+            "description": "Specifies the amount of disk I/O activity: (only for binary files and xml data file in data directory; other files printed at each molecular dynamics / structural optimization step are not controlled by this option )"
+        },
+        "pseudo_dir": {
+            "type": "string",
+            "description": "directory containing pseudopotential files. Default: value of the $ESPRESSO_PSEUDO environment variable if set; '$HOME/espresso/pseudo/' otherwise"
+        },
+        "tefield": {
+            "type": "boolean",
+            "default": false,
+            "description": "If .TRUE. a saw-like potential simulating an electric field is added to the bare ionic potential. See variables edir, eamp, emaxpos, eopreg for the form and size of the added potential."
+        },
+        "dipfield": {
+            "type": "boolean",
+            "default": false,
+            "description": "If .TRUE. and tefield==.TRUE. a dipole correction is also added to the bare ionic potential - implements the recipe of L. Bengtsson, PRB 59, 12301 (1999). See variables edir, emaxpos, eopreg for the form of the correction. Must be used ONLY in a slab geometry, for surface calculations, with the discontinuity FALLING IN THE EMPTY SPACE."
+        },
+        "lelfield": {
+            "type": "boolean",
+            "default": false,
+            "description": "If .TRUE. a homogeneous finite electric field described through the modern theory of the polarization is applied. This is different from tefield == .true. !"
+        },
+        "nberrycyc": {
+            "type": "integer",
+            "default": 1,
+            "description": "In the case of a finite electric field  ( lelfield == .TRUE. ) it defines the number of iterations for converging the wavefunctions in the electric field Hamiltonian, for each external iteration on the charge density"
+        },
+        "lorbm": {
+            "type": "boolean",
+            "default": false,
+            "description": "If .TRUE. perform orbital magnetization calculation."
+        },
+        "lberry": {
+            "type": "boolean",
+            "default": false,
+            "description": "If .TRUE. perform a Berry phase calculation. See the header of PW/src/bp_c_phase.f90 for documentation"
+        },
+        "gdir": {
+            "type": "number",
+            "description": "For Berry phase calculation: direction of the k-point strings in reciprocal space. Allowed values: 1, 2, 3 1=first, 2=second, 3=third reciprocal lattice vector For calculations with finite electric fields (lelfield==.true.) \"gdir\" is the direction of the field."
+        },
+        "nppstr": {
+            "type": "number",
+            "description": "For Berry phase calculation: number of k-points to be calculated along each symmetry-reduced string. The same for calculation with finite electric fields (lelfield==.true.)."
+        },
+        "gate": {
+            "type": "boolean",
+            "default": false,
+            "description": "In the case of charged cells (tot_charge .ne. 0) setting gate = .TRUE. represents the counter charge (i.e. -tot_charge) not by a homogeneous background charge but with a charged plate, which is placed at zgate (see below). Details of the gate potential can be found in T. Brumme, M. Calandra, F. Mauri; PRB 89, 245406 (2014). Note, that in systems which are not symmetric with respect to the plate, one needs to enable the dipole correction! (dipfield=.true.). Currently, symmetry can be used with gate=.true. but carefully check that no symmetry is included which maps z to -z even if in principle one could still use them for symmetric systems (i.e. no dipole correction). For nosym=.false. verbosity is set to 'high'. Note: this option was called \"monopole\" in v6.0 and 6.1 of pw.x"
+        },
+        "twochem": {
+            "type": "boolean",
+            "default": false,
+            "description": "IF .TRUE. , a two chemical potential calculation for the simulation of photoexcited systems is performed, constraining a fraction of the electrons in the conduction manifold."
+        },
+        "lfcp": {
+            "type": "boolean",
+            "default": false,
+            "description": "If .TRUE. perform a constant bias potential (constant-mu) calculation for a system with ESM method. See the header of PW/src/fcp_module.f90 for documentation. To perform the calculation, you must set a namelist FCP."
+        },
+        "trism": {
+            "type": "boolean",
+            "default": false,
+            "description": "If .TRUE. perform a 3D-RISM-SCF calculation [for details see H.Sato et al., JCP 112, 9463 (2000), doi:10.1063/1.481564]. The solvent's distributions are calculated by 3D-RISM, though solute is treated as SCF. The charge density and the atomic positions are optimized, simultaneously with the solvents. To perform the calculation, you must set a namelist RISM and a card SOLVENTS. If assume_isolated = 'esm' and esm_bc = 'bc1', Laue-RISM is calculated instead of 3D-RISM and coupled with ESM method (i.e. ESM-RISM). [for details see S.Nishihara and M.Otani, PRB 96, 115429 (2017)]. The default of mixing_beta is 0.2 for both 3D-RISM and Laue-RISM. For structural relaxation with BFGS, ignore_wolfe is always .TRUE. ."
+        }
+    }
+}

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

@@ -0,0 +1,163 @@
+{
+    "$id": "3pse/file/applications/espresso/7.2/pw.x/electrons",
+    "$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

@@ -0,0 +1,219 @@
+{
+    "$id": "3pse/file/applications/espresso/7.2/pw.x/hubbard",
+    "$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)"
+                                    }
+                                }
+                            }
+                        ]
+                    }
+                }
+            ]
+        }
+    }
+}