mat3ra-esse 2025.6.14.post0__py3-none-any.whl → 2025.7.1.post0__py3-none-any.whl

mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/control.py

@@ -1,169 +0,0 @@
-# generated by datamodel-codegen:
-#   filename:  3pse/file/applications/espresso/7.2/pw.x/control.json
-#   version:   0.28.5
-
-from __future__ import annotations
-
-from enum import Enum
-from typing import Optional
-
-from pydantic import BaseModel, ConfigDict
-
-
-class Calculation(Enum):
-    scf = "scf"
-    nscf = "nscf"
-    bands = "bands"
-    relax = "relax"
-    md = "md"
-    vc_relax = "vc-relax"
-    vc_md = "vc-md"
-
-
-class Verbosity(Enum):
-    high = "high"
-    low = "low"
-    debug = "debug"
-    medium = "medium"
-    minimal = "minimal"
-    default = "default"
-
-
-class RestartMode(Enum):
-    from_scratch = "from_scratch"
-    restart = "restart"
-
-
-class DiskIo(Enum):
-    high = "high"
-    medium = "medium"
-    low = "low"
-    nowf = "nowf"
-    none = "none"
-
-
-class ControlSchema(BaseModel):
-    model_config = ConfigDict(
-        extra="forbid",
-    )
-    calculation: Optional[Calculation] = "scf"
-    """
-    A string describing the task to be performed
-    """
-    title: Optional[str] = ""
-    """
-    reprinted on output.
-    """
-    verbosity: Optional[Verbosity] = "low"
-    """
-    Currently two verbosity levels are implemented: high, low. 'debug' and 'medium' have the same effect as 'high'; 'default' and 'minimal' as 'low'
-    """
-    restart_mode: Optional[RestartMode] = "from_scratch"
-    wf_collect: Optional[bool] = None
-    """
-    OBSOLETE - NO LONGER IMPLEMENTED
-    """
-    nstep: Optional[float] = 1
-    """
-    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.
-    """
-    iprint: Optional[float] = None
-    """
-    band energies are written every iprint iterations
-    """
-    tstress: Optional[bool] = False
-    """
-    calculate stress. It is set to .TRUE. automatically if calculation == 'vc-md' or 'vc-relax'
-    """
-    tprnfor: Optional[bool] = None
-    """
-    calculate forces. It is set to .TRUE. automatically if calculation == 'relax','md','vc-md'
-    """
-    dt: Optional[float] = 20
-    """
-    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!!!)
-    """
-    outdir: Optional[str] = None
-    """
-    input, temporary, output files are found in this directory, see also wfcdir
-    """
-    wfcdir: Optional[str] = None
-    """
-    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: Optional[str] = "pwscf"
-    """
-    prepended to input/output filenames: prefix.wfc, prefix.rho, etc.
-    """
-    lkpoint_dir: Optional[bool] = None
-    """
-    OBSOLETE - NO LONGER IMPLEMENTED
-    """
-    max_seconds: Optional[float] = 10000000
-    """
-    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: Optional[float] = 0.0001
-    """
-    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: Optional[float] = 0.001
-    """
-    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: Optional[DiskIo] = None
-    """
-    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: Optional[str] = None
-    """
-    directory containing pseudopotential files. Default: value of the $ESPRESSO_PSEUDO environment variable if set; '$HOME/espresso/pseudo/' otherwise
-    """
-    tefield: Optional[bool] = False
-    """
-    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: Optional[bool] = False
-    """
-    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: Optional[bool] = False
-    """
-    If .TRUE. a homogeneous finite electric field described through the modern theory of the polarization is applied. This is different from tefield == .true. !
-    """
-    nberrycyc: Optional[int] = 1
-    """
-    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: Optional[bool] = False
-    """
-    If .TRUE. perform orbital magnetization calculation.
-    """
-    lberry: Optional[bool] = False
-    """
-    If .TRUE. perform a Berry phase calculation. See the header of PW/src/bp_c_phase.f90 for documentation
-    """
-    gdir: Optional[float] = None
-    """
-    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: Optional[float] = None
-    """
-    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: Optional[bool] = False
-    """
-    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: Optional[bool] = False
-    """
-    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: Optional[bool] = False
-    """
-    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: Optional[bool] = False
-    """
-    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. .
-    """

mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/electrons.py

@@ -1,139 +0,0 @@
-# generated by datamodel-codegen:
-#   filename:  3pse/file/applications/espresso/7.2/pw.x/electrons.json
-#   version:   0.28.5
-
-from __future__ import annotations
-
-from enum import Enum
-from typing import List, Optional
-
-from pydantic import BaseModel, ConfigDict, Field
-
-
-class MixingMode(Enum):
-    plain = "plain"
-    TF = "TF"
-    local_TF = "local-TF"
-
-
-class Diagonalization(Enum):
-    david = "david"
-    cg = "cg"
-    ppcg = "ppcg"
-    paro = "paro"
-    ParO = "ParO"
-    rmm_davidson = "rmm-davidson"
-    rmm_paro = "rmm-paro"
-
-
-class EfieldPhase(Enum):
-    read = "read"
-    write = "write"
-    none = "none"
-
-
-class Startingpot(Enum):
-    atomic = "atomic"
-    file = "file"
-
-
-class Startingwfc(Enum):
-    atomic = "atomic"
-    atomic_random = "atomic+random"
-    random = "random"
-    file = "file"
-
-
-class ElectronsSchema(BaseModel):
-    model_config = ConfigDict(
-        extra="forbid",
-    )
-    electron_maxstep: Optional[int] = 100
-    """
-    maximum number of iterations in a scf step. If exact exchange is active, this will affect the inner loops.
-    """
-    exx_maxstep: Optional[int] = 100
-    """
-    maximum number of outer iterations in a scf calculation with exact exchange.
-    """
-    scf_must_converge: Optional[bool] = True
-    """
-    If .false. do not stop molecular dynamics or ionic relaxation when electron_maxstep is reached. Use with care.
-    """
-    conv_thr: Optional[float] = None
-    adaptive_thr: Optional[bool] = False
-    """
-    If .TRUE. this turns on the use of an adaptive conv_thr for the inner scf loops when using EXX.
-    """
-    conv_thr_init: Optional[float] = None
-    """
-    When adaptive_thr = .TRUE. this is the convergence threshold used for the first scf cycle.
-    """
-    conv_thr_multi: Optional[float] = None
-    """
-    When adaptive_thr = .TRUE. the convergence threshold for each scf cycle is given by: max( conv_thr, conv_thr_multi * dexx )
-    """
-    mixing_mode: Optional[MixingMode] = "plain"
-    mixing_beta: Optional[float] = None
-    """
-    mixing factor for self-consistency
-    """
-    mixing_ndim: Optional[int] = 8
-    """
-    number of iterations used in mixing scheme
-    """
-    mixing_fixed_ns: Optional[int] = 0
-    """
-    For DFT+U : number of iterations with fixed ns ( ns is the atomic density appearing in the Hubbard term ).
-    """
-    diagonalization: Optional[Diagonalization] = "david"
-    diago_thr_init: Optional[float] = None
-    """
-    Convergence threshold (ethr) for iterative diagonalization (the check is on eigenvalue convergence).
-    """
-    diago_cg_maxiter: Optional[int] = None
-    """
-    For conjugate gradient diagonalization:  max number of iterations
-    """
-    diago_ppcg_maxiter: Optional[int] = None
-    """
-    For ppcg diagonalization:  max number of iterations
-    """
-    diago_david_ndim: Optional[int] = 2
-    """
-    For Davidson diagonalization: dimension of workspace (number of wavefunction packets, at least 2 needed).
-    """
-    diago_rmm_ndim: Optional[int] = 4
-    """
-    For RMM-DIIS diagonalization: dimension of workspace (number of wavefunction packets, at least 2 needed).
-    """
-    diago_rmm_conv: Optional[bool] = False
-    """
-    If .TRUE., RMM-DIIS is performed up to converge. If .FALSE., RMM-DIIS is performed only once.
-    """
-    diago_gs_nblock: Optional[int] = 16
-    """
-    For RMM-DIIS diagonalization: blocking size of Gram-Schmidt orthogonalization
-    """
-    diago_full_acc: Optional[bool] = False
-    """
-    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: Optional[float] = None
-    """
-    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: Optional[List[float]] = Field(
-        None, max_length=3, min_length=3, title="array of 3 number elements schema"
-    )
-    efield_phase: Optional[EfieldPhase] = "none"
-    startingpot: Optional[Startingpot] = None
-    startingwfc: Optional[Startingwfc] = "atomic+random"
-    tqr: Optional[bool] = False
-    """
-    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: Optional[bool] = False
-    """
-    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!
-    """

mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/hubbard.py

@@ -1,194 +0,0 @@
-# generated by datamodel-codegen:
-#   filename:  3pse/file/applications/espresso/7.2/pw.x/hubbard.json
-#   version:   0.28.5
-
-from __future__ import annotations
-
-from enum import Enum
-from typing import List, Optional, Union
-
-from pydantic import BaseModel, ConfigDict, Field
-
-
-class CardOption(Enum):
-    atomic = "atomic"
-    ortho_atomic = "ortho-atomic"
-    norm_atomic = "norm-atomic"
-    wf = "wf"
-    pseudo = "pseudo"
-
-
-class U(Enum):
-    U = "U"
-
-
-class Values(BaseModel):
-    model_config = ConfigDict(
-        extra="forbid",
-    )
-    U_1: Optional[U] = Field(None, alias="U")
-    """
-    string constant "U"; indicates the specs for the U parameter will be given
-    """
-    label: Optional[str] = None
-    """
-    label of the atom (as defined in ATOMIC_SPECIES)
-    """
-    manifold: Optional[str] = None
-    """
-    specs of the manifold (e.g., 3d, 2p...)
-    """
-    u_val: Optional[float] = None
-    """
-    value of the U parameter (in eV)
-    """
-
-
-class J0(Enum):
-    J0 = "J0"
-
-
-class Values2(BaseModel):
-    model_config = ConfigDict(
-        extra="forbid",
-    )
-    J0_1: Optional[J0] = Field(None, alias="J0")
-    """
-    string constant "J0"; indicates the specs for the J0 parameter will be given
-    """
-    label: Optional[str] = None
-    """
-    label of the atom (as defined in ATOMIC_SPECIES)
-    """
-    manifold: Optional[str] = None
-    """
-    specs of the manifold (e.g., 3d, 2p...)
-    """
-    j0_val: Optional[float] = None
-    """
-    value of the J0 parameter (in eV)
-    """
-
-
-class ParamType(Enum):
-    U = "U"
-    J = "J"
-    B = "B"
-    E2 = "E2"
-    E3 = "E3"
-
-
-class Value(BaseModel):
-    model_config = ConfigDict(
-        extra="forbid",
-    )
-    paramType: Optional[ParamType] = None
-    """
-    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: Optional[str] = None
-    """
-    label of the atom (as defined in ATOMIC_SPECIES)
-    """
-    manifold: Optional[str] = None
-    """
-    specs of the manifold (e.g., 3d, 2p...)
-    """
-    paramValue: Optional[float] = None
-    """
-    value of the J0 parameter (in eV)
-    """
-
-
-class Values3(BaseModel):
-    model_config = ConfigDict(
-        extra="forbid",
-    )
-    U_1: Optional[U] = Field(None, alias="U")
-    """
-    string constant "U"; indicates the specs for the U parameter will be given
-    """
-    label: Optional[str] = None
-    """
-    label of the atom (as defined in ATOMIC_SPECIES)
-    """
-    manifold: Optional[str] = None
-    """
-    specs of the manifold (e.g., 3d, 2p...)
-    """
-    u_val: Optional[float] = None
-    """
-    value of the U parameter (in eV)
-    """
-
-
-class Values4(BaseModel):
-    model_config = ConfigDict(
-        extra="forbid",
-    )
-    J0_1: Optional[J0] = Field(None, alias="J0")
-    """
-    string constant "J0"; indicates the specs for the J0 parameter will be given
-    """
-    label: Optional[str] = None
-    """
-    label of the atom (as defined in ATOMIC_SPECIES)
-    """
-    manifold: Optional[str] = None
-    """
-    specs of the manifold (e.g., 3d, 2p...)
-    """
-    j0_val: Optional[float] = None
-    """
-    value of the J0 parameter (in eV)
-    """
-
-
-class V(Enum):
-    V = "V"
-
-
-class Values5(BaseModel):
-    model_config = ConfigDict(
-        extra="forbid",
-    )
-    V_1: Optional[V] = Field(None, alias="V")
-    """
-    string constant "V"; indicates the specs for the V parameter will be given
-    """
-    label_I_: Optional[str] = Field(None, alias="label(I)")
-    """
-    label of the atom I (as defined in ATOMIC_SPECIES)
-    """
-    manifold_I_: Optional[str] = Field(None, alias="manifold(I)")
-    """
-    specs of the manifold for atom I (e.g., 3d, 2p...)
-    """
-    label_J_: Optional[str] = Field(None, alias="label(J)")
-    """
-    label of the atom J (as defined in ATOMIC_SPECIES)
-    """
-    manifold_J_: Optional[str] = Field(None, alias="manifold(J)")
-    """
-    specs of the manifold for atom J (e.g., 3d, 2p...)
-    """
-    I: Optional[int] = None
-    """
-    index of the atom I
-    """
-    J: Optional[int] = None
-    """
-    index of the atom J
-    """
-    v_val_I_J_: Optional[float] = Field(None, alias="v_val(I,J)")
-    """
-    value of the V parameter for the atom pair I,J (in eV)
-    """
-
-
-class HubbardSchema(BaseModel):
-    model_config = ConfigDict(
-        extra="forbid",
-    )
-    card_option: Optional[CardOption] = None
-    values: Optional[Union[List[Union[Values, Values2]], List[Value], List[Union[Values3, Values4, Values5]]]] = None