Quantum ESPRESSO Input#

`pwscf_input.py`#

nexus.pwscf_input.NamelistType: TypeAlias = type[nexus.pwscf_input_defs.CellDefinitions] | type[nexus.pwscf_input_defs.ControlDefinitions] | type[nexus.pwscf_input_defs.ElectronsDefinitions] | type[nexus.pwscf_input_defs.FcpDefinitions] | type[nexus.pwscf_input_defs.IonsDefinitions] | type[nexus.pwscf_input_defs.RismDefinitions] | type[nexus.pwscf_input_defs.SystemDefinitions]#: Tuple of all of the namelist definition enums.

nexus.pwscf_input.read_str(sv)[source]#

nexus.pwscf_input.read_int(sv)[source]#

nexus.pwscf_input.read_float(sv)[source]#

nexus.pwscf_input.read_bool(sv)[source]#

nexus.pwscf_input.write_str(val)[source]#

nexus.pwscf_input.write_int(val)[source]#

nexus.pwscf_input.write_float(val)[source]#

nexus.pwscf_input.write_bool(val)[source]#

nexus.pwscf_input.write_scalar(var, val)[source]#

nexus.pwscf_input.noconv(v)[source]#

nexus.pwscf_input.array_from_lines(lines)[source]#

nexus.pwscf_input.array_to_string(a, pad=' ', format='{0:16.8f}', converter=<function noconv>, rowsep='\n')[source]#

class nexus.pwscf_input.PwscfInputBase[source]#

Bases: DevBaseNexus

Methods

`copy`()
`save`([filepath])

clear
error
items
keys
load
nxs_print
update
values
warn

ints = frozenset({'bfgs_ndim', 'dftd3_version', 'diago_cg_maxiter', 'diago_david_ndim', 'diago_gs_nblock', 'diago_ppcg_maxiter', 'diago_rmm_ndim', 'edir', 'electron_maxstep', 'esm_nfit', 'exx_maxstep', 'fcp_ndiis', 'fcp_nraise', 'fire_nmin', 'gdir', 'ibrav', 'iprint', 'laue_nfit', 'lda_plus_u_kind', 'mdiis1d_size', 'mdiis3d_size', 'mixing_fixed_ns', 'mixing_ndim', 'nat', 'nberrycyc', 'nbnd', 'nbnd_cond', 'ndega', 'nextffield', 'nhgrp', 'nhpcl', 'nhptyp', 'nppstr', 'nqx1', 'nqx2', 'nqx3', 'nr1', 'nr1s', 'nr2', 'nr2s', 'nr3', 'nr3s', 'nraise', 'nsolv', 'nspin', 'nstep', 'ntyp', 'origin_choice', 'report', 'rism1d_maxstep', 'rism1d_nproc', 'rism3d_maxstep', 'space_group'})#

floats = frozenset({'a', 'angle1', 'angle2', 'b', 'block_1', 'block_2', 'block_height', 'c', 'cell_factor', 'celldm', 'conv_thr', 'conv_thr_init', 'conv_thr_multi', 'cosab', 'cosac', 'cosbc', 'degauss', 'degauss_cond', 'delta_t', 'diago_thr_init', 'dt', 'eamp', 'ecfixed', 'ecutfock', 'ecutrho', 'ecutsolv', 'ecutvcut', 'ecutwfc', 'efield', 'efield_cart', 'emaxpos', 'eopreg', 'esm_efield', 'esm_w', 'etot_conv_thr', 'exx_fraction', 'fcp_conv_thr', 'fcp_delta_t', 'fcp_mass', 'fcp_mu', 'fcp_tempw', 'fcp_tolp', 'fcp_velocity', 'fire_alpha_init', 'fire_dtmax', 'fire_f_dec', 'fire_f_inc', 'fire_falpha', 'fixed_magnetization', 'fnhscl', 'fnosep', 'forc_conv_thr', 'gcscf_beta', 'gcscf_conv_thr', 'gcscf_mu', 'hubbard_alpha', 'hubbard_beta', 'hubbard_j', 'hubbard_j0', 'hubbard_occ', 'hubbard_u', 'hubbard_v', 'lambda_', 'laue_buffer_left', 'laue_buffer_right', 'laue_expand_left', 'laue_expand_right', 'laue_starting_left', 'laue_starting_right', 'laue_wall_epsilon', 'laue_wall_rho', 'laue_wall_sigma', 'laue_wall_z', 'localization_thr', 'london_c6', 'london_rcut', 'london_rvdw', 'london_s6', 'max_seconds', 'mdiis1d_step', 'mdiis3d_step', 'mixing_beta', 'nelec_cond', 'press', 'press_conv_thr', 'q2sigma', 'qcutz', 'rism1d_bond_width', 'rism1d_conv_thr', 'rism1d_dielectric', 'rism1d_molesize', 'rism3d_conv_level', 'rism3d_conv_thr', 'sci_cb', 'sci_vb', 'screening_parameter', 'sic_gamma', 'smear1d', 'smear3d', 'solute_epsilon', 'solute_sigma', 'starting_charge', 'starting_magnetization', 'starting_ns_eigenvalue', 'tempv', 'tempw', 'tolp', 'tot_charge', 'tot_magnetization', 'trust_radius_ini', 'trust_radius_max', 'trust_radius_min', 'ts_vdw_econv_thr', 'upscale', 'w_1', 'w_2', 'wmass', 'xdm_a1', 'xdm_a2', 'zgate'})#

strs = frozenset({'assume_isolated', 'calculation', 'cell_dofree', 'cell_dynamics', 'closure', 'constrained_magnetization', 'diagonalization', 'disk_io', 'dmft_prefix', 'efield_phase', 'esm_bc', 'exx_type', 'exxdiv_treatment', 'fcp_dynamics', 'fcp_temperature', 'hubbard_parameters', 'input_dft', 'ion_dynamics', 'ion_positions', 'ion_temperature', 'ion_velocities', 'laue_wall', 'mixing_mode', 'occupations', 'outdir', 'pol_type', 'pot_extrapolation', 'prefix', 'pseudo_dir', 'restart_mode', 'smearing', 'solute_lj', 'starting1d', 'starting3d', 'startingpot', 'startingwfc', 'title', 'u_projection_type', 'vdw_corr', 'verbosity', 'wfc_extrapolation', 'wfcdir'})#

bools = frozenset({'ace', 'adaptive_thr', 'block', 'dftd3_threebody', 'diago_full_acc', 'diago_rmm_conv', 'dipfield', 'dmft', 'ensemble_energies', 'force_symmorphic', 'freeze_all_atoms', 'gate', 'laue_both_hands', 'laue_wall_lj6', 'lberry', 'lda_plus_u', 'lelfield', 'lfcp', 'lforcet', 'lgcscf', 'lkpoint_dir', 'london', 'lorbm', 'lspinorb', 'no_t_rev', 'noinv', 'noncolin', 'nosym', 'nosym_evc', 'one_atom_occupations', 'real_space', 'refold_pos', 'relaxz', 'remove_rigid_rot', 'rhombohedral', 'rism3d_planar_average', 'scf_must_converge', 'sic_energy', 'starting_spin_angle', 'tefield', 'tgdiis_step', 'tprnfor', 'tqr', 'trism', 'ts_vdw_isolated', 'tstress', 'twochem', 'uniqueb', 'use_all_frac', 'wf_collect', 'x_gamma_extrapolation', 'xdm'})#

real_arrays = frozenset({'angle1', 'angle2', 'celldm', 'efield_cart', 'fixed_magnetization', 'fnhscl', 'hubbard_alpha', 'hubbard_beta', 'hubbard_j', 'hubbard_j0', 'hubbard_occ', 'hubbard_u', 'hubbard_v', 'london_c6', 'london_rvdw', 'nhgrp', 'solute_epsilon', 'solute_lj', 'solute_sigma', 'starting_charge', 'starting_magnetization', 'starting_ns_eigenvalue'})#

species_arrays = frozenset({'angle1', 'angle2', 'fnhscl', 'hubbard_alpha', 'hubbard_beta', 'hubbard_j', 'hubbard_j0', 'hubbard_occ', 'hubbard_u', 'hubbard_v', 'london_c6', 'london_rvdw', 'nhgrp', 'solute_epsilon', 'solute_lj', 'solute_sigma', 'starting_charge', 'starting_magnetization', 'starting_ns_eigenvalue'})#

multidimensional_arrays = frozenset({'hubbard_j', 'hubbard_occ', 'hubbard_v', 'starting_ns_eigenvalue'})#

species_array_indices = hubbard_j int starting_ns_eigenvalue int #

all_variables = frozenset({'a', 'ace', 'adaptive_thr', 'angle1', 'angle2', 'assume_isolated', 'b', 'bfgs_ndim', 'block', 'block_1', 'block_2', 'block_height', 'c', 'calculation', 'cell_dofree', 'cell_dynamics', 'cell_factor', 'celldm', 'closure', 'constrained_magnetization', 'conv_thr', 'conv_thr_init', 'conv_thr_multi', 'cosab', 'cosac', 'cosbc', 'degauss', 'degauss_cond', 'delta_t', 'dftd3_threebody', 'dftd3_version', 'diago_cg_maxiter', 'diago_david_ndim', 'diago_full_acc', 'diago_gs_nblock', 'diago_ppcg_maxiter', 'diago_rmm_conv', 'diago_rmm_ndim', 'diago_thr_init', 'diagonalization', 'dipfield', 'disk_io', 'dmft', 'dmft_prefix', 'dt', 'eamp', 'ecfixed', 'ecutfock', 'ecutrho', 'ecutsolv', 'ecutvcut', 'ecutwfc', 'edir', 'efield', 'efield_cart', 'efield_phase', 'electron_maxstep', 'emaxpos', 'ensemble_energies', 'eopreg', 'esm_bc', 'esm_efield', 'esm_nfit', 'esm_w', 'etot_conv_thr', 'exx_fraction', 'exx_maxstep', 'exx_type', 'exxdiv_treatment', 'fcp_conv_thr', 'fcp_delta_t', 'fcp_dynamics', 'fcp_mass', 'fcp_mu', 'fcp_ndiis', 'fcp_nraise', 'fcp_temperature', 'fcp_tempw', 'fcp_tolp', 'fcp_velocity', 'fire_alpha_init', 'fire_dtmax', 'fire_f_dec', 'fire_f_inc', 'fire_falpha', 'fire_nmin', 'fixed_magnetization', 'fnhscl', 'fnosep', 'forc_conv_thr', 'force_symmorphic', 'freeze_all_atoms', 'gate', 'gcscf_beta', 'gcscf_conv_thr', 'gcscf_mu', 'gdir', 'hubbard_alpha', 'hubbard_beta', 'hubbard_j', 'hubbard_j0', 'hubbard_occ', 'hubbard_parameters', 'hubbard_u', 'hubbard_v', 'ibrav', 'input_dft', 'ion_dynamics', 'ion_positions', 'ion_temperature', 'ion_velocities', 'iprint', 'lambda_', 'laue_both_hands', 'laue_buffer_left', 'laue_buffer_right', 'laue_expand_left', 'laue_expand_right', 'laue_nfit', 'laue_starting_left', 'laue_starting_right', 'laue_wall', 'laue_wall_epsilon', 'laue_wall_lj6', 'laue_wall_rho', 'laue_wall_sigma', 'laue_wall_z', 'lberry', 'lda_plus_u', 'lda_plus_u_kind', 'lelfield', 'lfcp', 'lforcet', 'lgcscf', 'lkpoint_dir', 'localization_thr', 'london', 'london_c6', 'london_rcut', 'london_rvdw', 'london_s6', 'lorbm', 'lspinorb', 'max_seconds', 'mdiis1d_size', 'mdiis1d_step', 'mdiis3d_size', 'mdiis3d_step', 'mixing_beta', 'mixing_fixed_ns', 'mixing_mode', 'mixing_ndim', 'nat', 'nberrycyc', 'nbnd', 'nbnd_cond', 'ndega', 'nelec_cond', 'nextffield', 'nhgrp', 'nhpcl', 'nhptyp', 'no_t_rev', 'noinv', 'noncolin', 'nosym', 'nosym_evc', 'nppstr', 'nqx1', 'nqx2', 'nqx3', 'nr1', 'nr1s', 'nr2', 'nr2s', 'nr3', 'nr3s', 'nraise', 'nsolv', 'nspin', 'nstep', 'ntyp', 'occupations', 'one_atom_occupations', 'origin_choice', 'outdir', 'pol_type', 'pot_extrapolation', 'prefix', 'press', 'press_conv_thr', 'pseudo_dir', 'q2sigma', 'qcutz', 'real_space', 'refold_pos', 'relaxz', 'remove_rigid_rot', 'report', 'restart_mode', 'rhombohedral', 'rism1d_bond_width', 'rism1d_conv_thr', 'rism1d_dielectric', 'rism1d_maxstep', 'rism1d_molesize', 'rism1d_nproc', 'rism3d_conv_level', 'rism3d_conv_thr', 'rism3d_maxstep', 'rism3d_planar_average', 'scf_must_converge', 'sci_cb', 'sci_vb', 'screening_parameter', 'sic_energy', 'sic_gamma', 'smear1d', 'smear3d', 'smearing', 'solute_epsilon', 'solute_lj', 'solute_sigma', 'space_group', 'starting1d', 'starting3d', 'starting_charge', 'starting_magnetization', 'starting_ns_eigenvalue', 'starting_spin_angle', 'startingpot', 'startingwfc', 'tefield', 'tempv', 'tempw', 'tgdiis_step', 'title', 'tolp', 'tot_charge', 'tot_magnetization', 'tprnfor', 'tqr', 'trism', 'trust_radius_ini', 'trust_radius_max', 'trust_radius_min', 'ts_vdw_econv_thr', 'ts_vdw_isolated', 'tstress', 'twochem', 'u_projection_type', 'uniqueb', 'upscale', 'use_all_frac', 'vdw_corr', 'verbosity', 'w_1', 'w_2', 'wf_collect', 'wfc_extrapolation', 'wfcdir', 'wmass', 'x_gamma_extrapolation', 'xdm', 'xdm_a1', 'xdm_a2', 'zgate'})#

section_aliases = mappingproxy({'celldm1': 'celldm(1)', 'celldm2': 'celldm(2)', 'celldm3': 'celldm(3)', 'celldm4': 'celldm(4)', 'celldm5': 'celldm(5)', 'celldm6': 'celldm(6)'})#

var_types: MappingProxyType = mappingproxy({'ndega': <class 'int'>, 'bfgs_ndim': <class 'int'>, 'diago_rmm_ndim': <class 'int'>, 'diago_ppcg_maxiter': <class 'int'>, 'lda_plus_u_kind': <class 'int'>, 'nppstr': <class 'int'>, 'nspin': <class 'int'>, 'nr1': <class 'int'>, 'mixing_ndim': <class 'int'>, 'nhpcl': <class 'int'>, 'rism1d_maxstep': <class 'int'>, 'nbnd': <class 'int'>, 'nberrycyc': <class 'int'>, 'ntyp': <class 'int'>, 'rism3d_maxstep': <class 'int'>, 'nsolv': <class 'int'>, 'nqx3': <class 'int'>, 'space_group': <class 'int'>, 'esm_nfit': <class 'int'>, 'edir': <class 'int'>, 'diago_gs_nblock': <class 'int'>, 'nqx1': <class 'int'>, 'fcp_ndiis': <class 'int'>, 'iprint': <class 'int'>, 'fcp_nraise': <class 'int'>, 'nr2': <class 'int'>, 'mdiis3d_size': <class 'int'>, 'laue_nfit': <class 'int'>, 'mdiis1d_size': <class 'int'>, 'nstep': <class 'int'>, 'nr1s': <class 'int'>, 'electron_maxstep': <class 'int'>, 'nbnd_cond': <class 'int'>, 'nextffield': <class 'int'>, 'ibrav': <class 'int'>, 'nr3': <class 'int'>, 'rism1d_nproc': <class 'int'>, 'nr3s': <class 'int'>, 'diago_cg_maxiter': <class 'int'>, 'origin_choice': <class 'int'>, 'nr2s': <class 'int'>, 'mixing_fixed_ns': <class 'int'>, 'report': <class 'int'>, 'diago_david_ndim': <class 'int'>, 'nraise': <class 'int'>, 'exx_maxstep': <class 'int'>, 'nhgrp': <class 'int'>, 'fire_nmin': <class 'int'>, 'nqx2': <class 'int'>, 'dftd3_version': <class 'int'>, 'nat': <class 'int'>, 'gdir': <class 'int'>, 'nhptyp': <class 'int'>, 'fire_alpha_init': <class 'float'>, 'laue_starting_right': <class 'float'>, 'conv_thr_init': <class 'float'>, 'fire_falpha': <class 'float'>, 'fcp_mu': <class 'float'>, 'tempw': <class 'float'>, 'fnhscl': <class 'float'>, 'smear1d': <class 'float'>, 'fire_f_inc': <class 'float'>, 'nelec_cond': <class 'float'>, 'celldm': <class 'float'>, 'hubbard_beta': <class 'float'>, 'hubbard_u': <class 'float'>, 'angle2': <class 'float'>, 'mixing_beta': <class 'float'>, 'block_height': <class 'float'>, 'lambda_': <class 'float'>, 'starting_magnetization': <class 'float'>, 'tot_charge': <class 'float'>, 'xdm_a1': <class 'float'>, 'efield': <class 'float'>, 'fcp_mass': <class 'float'>, 'tempv': <class 'float'>, 'diago_thr_init': <class 'float'>, 'gcscf_mu': <class 'float'>, 'starting_ns_eigenvalue': <class 'float'>, 'solute_epsilon': <class 'float'>, 'ecutvcut': <class 'float'>, 'trust_radius_min': <class 'float'>, 'press': <class 'float'>, 'emaxpos': <class 'float'>, 'wmass': <class 'float'>, 'cosbc': <class 'float'>, 'conv_thr': <class 'float'>, 'degauss': <class 'float'>, 'delta_t': <class 'float'>, 'rism3d_conv_thr': <class 'float'>, 'fcp_delta_t': <class 'float'>, 'london_rcut': <class 'float'>, 'london_s6': <class 'float'>, 'laue_expand_right': <class 'float'>, 'rism1d_molesize': <class 'float'>, 'eopreg': <class 'float'>, 'rism1d_conv_thr': <class 'float'>, 'efield_cart': <class 'float'>, 'cosac': <class 'float'>, 'esm_efield': <class 'float'>, 'w_2': <class 'float'>, 'block_2': <class 'float'>, 'exx_fraction': <class 'float'>, 'fixed_magnetization': <class 'float'>, 'trust_radius_ini': <class 'float'>, 'hubbard_v': <class 'float'>, 'starting_charge': <class 'float'>, 'rism1d_bond_width': <class 'float'>, 'trust_radius_max': <class 'float'>, 'zgate': <class 'float'>, 'angle1': <class 'float'>, 'rism3d_conv_level': <class 'float'>, 'fire_f_dec': <class 'float'>, 'cosab': <class 'float'>, 'mdiis3d_step': <class 'float'>, 'press_conv_thr': <class 'float'>, 'fcp_conv_thr': <class 'float'>, 'laue_buffer_left': <class 'float'>, 'solute_sigma': <class 'float'>, 'sci_vb': <class 'float'>, 'sic_gamma': <class 'float'>, 'sci_cb': <class 'float'>, 'esm_w': <class 'float'>, 'gcscf_conv_thr': <class 'float'>, 'hubbard_occ': <class 'float'>, 'fcp_tempw': <class 'float'>, 'degauss_cond': <class 'float'>, 'london_c6': <class 'float'>, 'fnosep': <class 'float'>, 'hubbard_j0': <class 'float'>, 'fcp_tolp': <class 'float'>, 'laue_wall_epsilon': <class 'float'>, 'ecutfock': <class 'float'>, 'london_rvdw': <class 'float'>, 'ecutwfc': <class 'float'>, 'w_1': <class 'float'>, 'max_seconds': <class 'float'>, 'ts_vdw_econv_thr': <class 'float'>, 'hubbard_alpha': <class 'float'>, 'a': <class 'float'>, 'laue_expand_left': <class 'float'>, 'ecutsolv': <class 'float'>, 'tolp': <class 'float'>, 'cell_factor': <class 'float'>, 'eamp': <class 'float'>, 'rism1d_dielectric': <class 'float'>, 'b': <class 'float'>, 'hubbard_j': <class 'float'>, 'c': <class 'float'>, 'etot_conv_thr': <class 'float'>, 'smear3d': <class 'float'>, 'ecfixed': <class 'float'>, 'block_1': <class 'float'>, 'fire_dtmax': <class 'float'>, 'forc_conv_thr': <class 'float'>, 'ecutrho': <class 'float'>, 'q2sigma': <class 'float'>, 'conv_thr_multi': <class 'float'>, 'localization_thr': <class 'float'>, 'laue_wall_z': <class 'float'>, 'laue_wall_sigma': <class 'float'>, 'fcp_velocity': <class 'float'>, 'qcutz': <class 'float'>, 'screening_parameter': <class 'float'>, 'tot_magnetization': <class 'float'>, 'upscale': <class 'float'>, 'xdm_a2': <class 'float'>, 'dt': <class 'float'>, 'mdiis1d_step': <class 'float'>, 'gcscf_beta': <class 'float'>, 'laue_starting_left': <class 'float'>, 'laue_buffer_right': <class 'float'>, 'laue_wall_rho': <class 'float'>, 'laue_wall': <class 'str'>, 'title': <class 'str'>, 'exx_type': <class 'str'>, 'ion_positions': <class 'str'>, 'prefix': <class 'str'>, 'starting3d': <class 'str'>, 'pol_type': <class 'str'>, 'outdir': <class 'str'>, 'ion_dynamics': <class 'str'>, 'ion_velocities': <class 'str'>, 'closure': <class 'str'>, 'dmft_prefix': <class 'str'>, 'wfcdir': <class 'str'>, 'verbosity': <class 'str'>, 'calculation': <class 'str'>, 'cell_dofree': <class 'str'>, 'ion_temperature': <class 'str'>, 'startingpot': <class 'str'>, 'solute_lj': <class 'str'>, 'disk_io': <class 'str'>, 'cell_dynamics': <class 'str'>, 'efield_phase': <class 'str'>, 'mixing_mode': <class 'str'>, 'hubbard_parameters': <class 'str'>, 'starting1d': <class 'str'>, 'restart_mode': <class 'str'>, 'wfc_extrapolation': <class 'str'>, 'startingwfc': <class 'str'>, 'pseudo_dir': <class 'str'>, 'fcp_dynamics': <class 'str'>, 'constrained_magnetization': <class 'str'>, 'occupations': <class 'str'>, 'vdw_corr': <class 'str'>, 'fcp_temperature': <class 'str'>, 'assume_isolated': <class 'str'>, 'smearing': <class 'str'>, 'esm_bc': <class 'str'>, 'diagonalization': <class 'str'>, 'pot_extrapolation': <class 'str'>, 'exxdiv_treatment': <class 'str'>, 'u_projection_type': <class 'str'>, 'input_dft': <class 'str'>, 'tprnfor': <class 'bool'>, 'noinv': <class 'bool'>, 'ts_vdw_isolated': <class 'bool'>, 'diago_full_acc': <class 'bool'>, 'lkpoint_dir': <class 'bool'>, 'x_gamma_extrapolation': <class 'bool'>, 'relaxz': <class 'bool'>, 'no_t_rev': <class 'bool'>, 'lda_plus_u': <class 'bool'>, 'lfcp': <class 'bool'>, 'rhombohedral': <class 'bool'>, 'one_atom_occupations': <class 'bool'>, 'diago_rmm_conv': <class 'bool'>, 'lberry': <class 'bool'>, 'refold_pos': <class 'bool'>, 'use_all_frac': <class 'bool'>, 'block': <class 'bool'>, 'nosym_evc': <class 'bool'>, 'lorbm': <class 'bool'>, 'dftd3_threebody': <class 'bool'>, 'uniqueb': <class 'bool'>, 'freeze_all_atoms': <class 'bool'>, 'trism': <class 'bool'>, 'xdm': <class 'bool'>, 'laue_wall_lj6': <class 'bool'>, 'tqr': <class 'bool'>, 'tgdiis_step': <class 'bool'>, 'adaptive_thr': <class 'bool'>, 'gate': <class 'bool'>, 'lspinorb': <class 'bool'>, 'rism3d_planar_average': <class 'bool'>, 'tefield': <class 'bool'>, 'starting_spin_angle': <class 'bool'>, 'ace': <class 'bool'>, 'real_space': <class 'bool'>, 'noncolin': <class 'bool'>, 'london': <class 'bool'>, 'ensemble_energies': <class 'bool'>, 'dipfield': <class 'bool'>, 'remove_rigid_rot': <class 'bool'>, 'sic_energy': <class 'bool'>, 'tstress': <class 'bool'>, 'force_symmorphic': <class 'bool'>, 'twochem': <class 'bool'>, 'scf_must_converge': <class 'bool'>, 'lforcet': <class 'bool'>, 'lelfield': <class 'bool'>, 'lgcscf': <class 'bool'>, 'wf_collect': <class 'bool'>, 'laue_both_hands': <class 'bool'>, 'dmft': <class 'bool'>, 'nosym': <class 'bool'>})#

v = 'nosym'#

class nexus.pwscf_input.Element[source]#

Bases: PwscfInputBase

Attributes:

name

Methods

`copy`()
`save`([filepath])

add
clear
error
items
keys
load
nxs_print
post_process_read
read
update
values
warn
write

name = None#

add(**variables)[source]#

read(lines)[source]#

write(parent)[source]#

post_process_read(parent)[source]#

class nexus.pwscf_input.Section[source]#

Bases: Element

Attributes:

name

Methods

`copy`()
`save`([filepath])

add
assign
class_init
clear
error
items
keys
load
nxs_print
post_process_read
read
update
values
warn
write

defs: ClassVar[type[CellDefinitions] | type[ControlDefinitions] | type[ElectronsDefinitions] | type[FcpDefinitions] | type[IonsDefinitions] | type[RismDefinitions] | type[SystemDefinitions]]#

classmethod class_init()[source]#

assign(**variables)[source]#

read(lines)[source]#

write(parent)[source]#

class nexus.pwscf_input.Card[source]#

Bases: Element

Attributes:

name

Methods

`copy`()
`save`([filepath])

add
change_option
change_specifier
clear
error
get_specifier
items
keys
load
nxs_print
post_process_read
read
read_text
update
values
warn
write
write_text

get_specifier(line)[source]#

read(lines)[source]#

write(parent)[source]#

read_text(lines)[source]#

write_text()[source]#

change_specifier(new_specifier)[source]#

change_option(*args, **kwargs)[source]#

class nexus.pwscf_input.control[source]#

Bases: Section

Methods

`copy`()
`defs`
`save`([filepath])

add
assign
class_init
clear
error
items
keys
load
nxs_print
post_process_read
read
update
values
warn
write

name = 'control'#

defs#: alias of ControlDefinitions

case_map = {'calculation': 'calculation', 'dipfield': 'dipfield', 'disk_io': 'disk_io', 'dt': 'dt', 'etot_conv_thr': 'etot_conv_thr', 'forc_conv_thr': 'forc_conv_thr', 'gate': 'gate', 'gdir': 'gdir', 'iprint': 'iprint', 'lberry': 'lberry', 'lelfield': 'lelfield', 'lfcp': 'lfcp', 'lkpoint_dir': 'lkpoint_dir', 'lorbm': 'lorbm', 'max_seconds': 'max_seconds', 'nberrycyc': 'nberrycyc', 'nppstr': 'nppstr', 'nstep': 'nstep', 'outdir': 'outdir', 'prefix': 'prefix', 'pseudo_dir': 'pseudo_dir', 'restart_mode': 'restart_mode', 'tefield': 'tefield', 'title': 'title', 'tprnfor': 'tprnfor', 'trism': 'trism', 'tstress': 'tstress', 'twochem': 'twochem', 'verbosity': 'verbosity', 'wf_collect': 'wf_collect', 'wfcdir': 'wfcdir'}#

variables = frozenset({'calculation', 'dipfield', 'disk_io', 'dt', 'etot_conv_thr', 'forc_conv_thr', 'gate', 'gdir', 'iprint', 'lberry', 'lelfield', 'lfcp', 'lkpoint_dir', 'lorbm', 'max_seconds', 'nberrycyc', 'nppstr', 'nstep', 'outdir', 'prefix', 'pseudo_dir', 'restart_mode', 'tefield', 'title', 'tprnfor', 'trism', 'tstress', 'twochem', 'verbosity', 'wf_collect', 'wfcdir'})#

class nexus.pwscf_input.system[source]#

Bases: Section

Methods

`copy`()
`defs`
`post_process_read`(parent)
`save`([filepath])
`write_old`(parent)

add
assign
class_init
clear
error
items
keys
load
nxs_print
read
update
values
warn
write

name = 'system'#

defs#: alias of SystemDefinitions

atomic_variables = angle1 str angle2 str hubbard_j str hubbard_u str start_mag str #

post_process_read(parent)[source]#

write_old(parent)[source]#

case_map = {'a': 'A', 'ace': 'ace', 'angle1': 'angle1', 'angle2': 'angle2', 'assume_isolated': 'assume_isolated', 'b': 'B', 'block': 'block', 'block_1': 'block_1', 'block_2': 'block_2', 'block_height': 'block_height', 'c': 'C', 'celldm': 'celldm', 'constrained_magnetization': 'constrained_magnetization', 'cosab': 'cosAB', 'cosac': 'cosAC', 'cosbc': 'cosBC', 'degauss': 'degauss', 'degauss_cond': 'degauss_cond', 'dftd3_threebody': 'dftd3_threebody', 'dftd3_version': 'dftd3_version', 'dmft': 'dmft', 'dmft_prefix': 'dmft_prefix', 'eamp': 'eamp', 'ecfixed': 'ecfixed', 'ecutfock': 'ecutfock', 'ecutrho': 'ecutrho', 'ecutvcut': 'ecutvcut', 'ecutwfc': 'ecutwfc', 'edir': 'edir', 'emaxpos': 'emaxpos', 'ensemble_energies': 'ensemble_energies', 'eopreg': 'eopreg', 'esm_bc': 'esm_bc', 'esm_efield': 'esm_efield', 'esm_nfit': 'esm_nfit', 'esm_w': 'esm_w', 'exx_fraction': 'exx_fraction', 'exx_type': 'exx_type', 'exxdiv_treatment': 'exxdiv_treatment', 'fixed_magnetization': 'fixed_magnetization', 'force_symmorphic': 'force_symmorphic', 'gcscf_beta': 'gcscf_beta', 'gcscf_conv_thr': 'gcscf_conv_thr', 'gcscf_mu': 'gcscf_mu', 'hubbard_alpha': 'Hubbard_alpha', 'hubbard_beta': 'Hubbard_beta', 'hubbard_j': 'Hubbard_J', 'hubbard_j0': 'Hubbard_J0', 'hubbard_occ': 'Hubbard_occ', 'hubbard_parameters': 'Hubbard_parameters', 'hubbard_u': 'Hubbard_U', 'hubbard_v': 'Hubbard_V', 'ibrav': 'ibrav', 'input_dft': 'input_dft', 'lambda_': 'lambda', 'lda_plus_u': 'lda_plus_u', 'lda_plus_u_kind': 'lda_plus_u_kind', 'lforcet': 'lforcet', 'lgcscf': 'lgcscf', 'localization_thr': 'localization_thr', 'london': 'london', 'london_c6': 'london_c6', 'london_rcut': 'london_rcut', 'london_rvdw': 'london_rvdw', 'london_s6': 'london_s6', 'lspinorb': 'lspinorb', 'nat': 'nat', 'nbnd': 'nbnd', 'nbnd_cond': 'nbnd_cond', 'nelec_cond': 'nelec_cond', 'nextffield': 'nextffield', 'no_t_rev': 'no_t_rev', 'noinv': 'noinv', 'noncolin': 'noncolin', 'nosym': 'nosym', 'nosym_evc': 'nosym_evc', 'nqx1': 'nqx1', 'nqx2': 'nqx2', 'nqx3': 'nqx3', 'nr1': 'nr1', 'nr1s': 'nr1s', 'nr2': 'nr2', 'nr2s': 'nr2s', 'nr3': 'nr3', 'nr3s': 'nr3s', 'nspin': 'nspin', 'ntyp': 'ntyp', 'occupations': 'occupations', 'one_atom_occupations': 'one_atom_occupations', 'origin_choice': 'origin_choice', 'pol_type': 'pol_type', 'q2sigma': 'q2sigma', 'qcutz': 'qcutz', 'relaxz': 'relaxz', 'report': 'report', 'rhombohedral': 'rhombohedral', 'sci_cb': 'sci_cb', 'sci_vb': 'sci_vb', 'screening_parameter': 'screening_parameter', 'sic_energy': 'sic_energy', 'sic_gamma': 'sic_gamma', 'smearing': 'smearing', 'space_group': 'space_group', 'starting_charge': 'starting_charge', 'starting_magnetization': 'starting_magnetization', 'starting_ns_eigenvalue': 'starting_ns_eigenvalue', 'starting_spin_angle': 'starting_spin_angle', 'tot_charge': 'tot_charge', 'tot_magnetization': 'tot_magnetization', 'ts_vdw_econv_thr': 'ts_vdw_econv_thr', 'ts_vdw_isolated': 'ts_vdw_isolated', 'u_projection_type': 'U_projection_type', 'uniqueb': 'uniqueb', 'use_all_frac': 'use_all_frac', 'vdw_corr': 'vdw_corr', 'x_gamma_extrapolation': 'x_gamma_extrapolation', 'xdm': 'xdm', 'xdm_a1': 'xdm_a1', 'xdm_a2': 'xdm_a2', 'zgate': 'zgate'}#

variables = frozenset({'a', 'ace', 'angle1', 'angle2', 'assume_isolated', 'b', 'block', 'block_1', 'block_2', 'block_height', 'c', 'celldm', 'constrained_magnetization', 'cosab', 'cosac', 'cosbc', 'degauss', 'degauss_cond', 'dftd3_threebody', 'dftd3_version', 'dmft', 'dmft_prefix', 'eamp', 'ecfixed', 'ecutfock', 'ecutrho', 'ecutvcut', 'ecutwfc', 'edir', 'emaxpos', 'ensemble_energies', 'eopreg', 'esm_bc', 'esm_efield', 'esm_nfit', 'esm_w', 'exx_fraction', 'exx_type', 'exxdiv_treatment', 'fixed_magnetization', 'force_symmorphic', 'gcscf_beta', 'gcscf_conv_thr', 'gcscf_mu', 'hubbard_alpha', 'hubbard_beta', 'hubbard_j', 'hubbard_j0', 'hubbard_occ', 'hubbard_parameters', 'hubbard_u', 'hubbard_v', 'ibrav', 'input_dft', 'lambda_', 'lda_plus_u', 'lda_plus_u_kind', 'lforcet', 'lgcscf', 'localization_thr', 'london', 'london_c6', 'london_rcut', 'london_rvdw', 'london_s6', 'lspinorb', 'nat', 'nbnd', 'nbnd_cond', 'nelec_cond', 'nextffield', 'no_t_rev', 'noinv', 'noncolin', 'nosym', 'nosym_evc', 'nqx1', 'nqx2', 'nqx3', 'nr1', 'nr1s', 'nr2', 'nr2s', 'nr3', 'nr3s', 'nspin', 'ntyp', 'occupations', 'one_atom_occupations', 'origin_choice', 'pol_type', 'q2sigma', 'qcutz', 'relaxz', 'report', 'rhombohedral', 'sci_cb', 'sci_vb', 'screening_parameter', 'sic_energy', 'sic_gamma', 'smearing', 'space_group', 'starting_charge', 'starting_magnetization', 'starting_ns_eigenvalue', 'starting_spin_angle', 'tot_charge', 'tot_magnetization', 'ts_vdw_econv_thr', 'ts_vdw_isolated', 'u_projection_type', 'uniqueb', 'use_all_frac', 'vdw_corr', 'x_gamma_extrapolation', 'xdm', 'xdm_a1', 'xdm_a2', 'zgate'})#

class nexus.pwscf_input.electrons[source]#

Bases: Section

Methods

`copy`()
`defs`
`save`([filepath])

add
assign
class_init
clear
error
items
keys
load
nxs_print
post_process_read
read
update
values
warn
write

name = 'electrons'#

defs#: alias of ElectronsDefinitions

case_map = {'adaptive_thr': 'adaptive_thr', 'conv_thr': 'conv_thr', 'conv_thr_init': 'conv_thr_init', 'conv_thr_multi': 'conv_thr_multi', 'diago_cg_maxiter': 'diago_cg_maxiter', 'diago_david_ndim': 'diago_david_ndim', 'diago_full_acc': 'diago_full_acc', 'diago_gs_nblock': 'diago_gs_nblock', 'diago_ppcg_maxiter': 'diago_ppcg_maxiter', 'diago_rmm_conv': 'diago_rmm_conv', 'diago_rmm_ndim': 'diago_rmm_ndim', 'diago_thr_init': 'diago_thr_init', 'diagonalization': 'diagonalization', 'efield': 'efield', 'efield_cart': 'efield_cart', 'efield_phase': 'efield_phase', 'electron_maxstep': 'electron_maxstep', 'exx_maxstep': 'exx_maxstep', 'mixing_beta': 'mixing_beta', 'mixing_fixed_ns': 'mixing_fixed_ns', 'mixing_mode': 'mixing_mode', 'mixing_ndim': 'mixing_ndim', 'real_space': 'real_space', 'scf_must_converge': 'scf_must_converge', 'startingpot': 'startingpot', 'startingwfc': 'startingwfc', 'tqr': 'tqr'}#

variables = frozenset({'adaptive_thr', 'conv_thr', 'conv_thr_init', 'conv_thr_multi', 'diago_cg_maxiter', 'diago_david_ndim', 'diago_full_acc', 'diago_gs_nblock', 'diago_ppcg_maxiter', 'diago_rmm_conv', 'diago_rmm_ndim', 'diago_thr_init', 'diagonalization', 'efield', 'efield_cart', 'efield_phase', 'electron_maxstep', 'exx_maxstep', 'mixing_beta', 'mixing_fixed_ns', 'mixing_mode', 'mixing_ndim', 'real_space', 'scf_must_converge', 'startingpot', 'startingwfc', 'tqr'})#

class nexus.pwscf_input.ions[source]#

Bases: Section

Methods

`copy`()
`defs`
`save`([filepath])

add
assign
class_init
clear
error
items
keys
load
nxs_print
post_process_read
read
update
values
warn
write

name = 'ions'#

defs#: alias of IonsDefinitions

case_map = {'bfgs_ndim': 'bfgs_ndim', 'delta_t': 'delta_t', 'fire_alpha_init': 'fire_alpha_init', 'fire_dtmax': 'fire_dtmax', 'fire_f_dec': 'fire_f_dec', 'fire_f_inc': 'fire_f_inc', 'fire_falpha': 'fire_falpha', 'fire_nmin': 'fire_nmin', 'fnhscl': 'fnhscl', 'fnosep': 'fnosep', 'ion_dynamics': 'ion_dynamics', 'ion_positions': 'ion_positions', 'ion_temperature': 'ion_temperature', 'ion_velocities': 'ion_velocities', 'ndega': 'ndega', 'nhgrp': 'nhgrp', 'nhpcl': 'nhpcl', 'nhptyp': 'nhptyp', 'nraise': 'nraise', 'pot_extrapolation': 'pot_extrapolation', 'refold_pos': 'refold_pos', 'remove_rigid_rot': 'remove_rigid_rot', 'tempw': 'tempw', 'tgdiis_step': 'tgdiis_step', 'tolp': 'tolp', 'trust_radius_ini': 'trust_radius_ini', 'trust_radius_max': 'trust_radius_max', 'trust_radius_min': 'trust_radius_min', 'upscale': 'upscale', 'w_1': 'w_1', 'w_2': 'w_2', 'wfc_extrapolation': 'wfc_extrapolation'}#

variables = frozenset({'bfgs_ndim', 'delta_t', 'fire_alpha_init', 'fire_dtmax', 'fire_f_dec', 'fire_f_inc', 'fire_falpha', 'fire_nmin', 'fnhscl', 'fnosep', 'ion_dynamics', 'ion_positions', 'ion_temperature', 'ion_velocities', 'ndega', 'nhgrp', 'nhpcl', 'nhptyp', 'nraise', 'pot_extrapolation', 'refold_pos', 'remove_rigid_rot', 'tempw', 'tgdiis_step', 'tolp', 'trust_radius_ini', 'trust_radius_max', 'trust_radius_min', 'upscale', 'w_1', 'w_2', 'wfc_extrapolation'})#

class nexus.pwscf_input.cell[source]#

Bases: Section

Methods

`copy`()
`defs`
`save`([filepath])

add
assign
class_init
clear
error
items
keys
load
nxs_print
post_process_read
read
update
values
warn
write

name = 'cell'#

defs#: alias of CellDefinitions

case_map = {'cell_dofree': 'cell_dofree', 'cell_dynamics': 'cell_dynamics', 'cell_factor': 'cell_factor', 'press': 'press', 'press_conv_thr': 'press_conv_thr', 'wmass': 'wmass'}#

variables = frozenset({'cell_dofree', 'cell_dynamics', 'cell_factor', 'press', 'press_conv_thr', 'wmass'})#

class nexus.pwscf_input.fcp[source]#

Bases: Section

Methods

`copy`()
`defs`
`save`([filepath])

add
assign
class_init
clear
error
items
keys
load
nxs_print
post_process_read
read
update
values
warn
write

name = 'fcp'#

defs#: alias of FcpDefinitions

case_map = {'fcp_conv_thr': 'fcp_conv_thr', 'fcp_delta_t': 'fcp_delta_t', 'fcp_dynamics': 'fcp_dynamics', 'fcp_mass': 'fcp_mass', 'fcp_mu': 'fcp_mu', 'fcp_ndiis': 'fcp_ndiis', 'fcp_nraise': 'fcp_nraise', 'fcp_temperature': 'fcp_temperature', 'fcp_tempw': 'fcp_tempw', 'fcp_tolp': 'fcp_tolp', 'fcp_velocity': 'fcp_velocity', 'freeze_all_atoms': 'freeze_all_atoms'}#

variables = frozenset({'fcp_conv_thr', 'fcp_delta_t', 'fcp_dynamics', 'fcp_mass', 'fcp_mu', 'fcp_ndiis', 'fcp_nraise', 'fcp_temperature', 'fcp_tempw', 'fcp_tolp', 'fcp_velocity', 'freeze_all_atoms'})#

class nexus.pwscf_input.rism[source]#

Bases: Section

Methods

`copy`()
`defs`
`save`([filepath])

add
assign
class_init
clear
error
items
keys
load
nxs_print
post_process_read
read
update
values
warn
write

name = 'rism'#

defs#: alias of RismDefinitions

case_map = {'closure': 'closure', 'ecutsolv': 'ecutsolv', 'laue_both_hands': 'laue_both_hands', 'laue_buffer_left': 'laue_buffer_left', 'laue_buffer_right': 'laue_buffer_right', 'laue_expand_left': 'laue_expand_left', 'laue_expand_right': 'laue_expand_right', 'laue_nfit': 'laue_nfit', 'laue_starting_left': 'laue_starting_left', 'laue_starting_right': 'laue_starting_right', 'laue_wall': 'laue_wall', 'laue_wall_epsilon': 'laue_wall_epsilon', 'laue_wall_lj6': 'laue_wall_lj6', 'laue_wall_rho': 'laue_wall_rho', 'laue_wall_sigma': 'laue_wall_sigma', 'laue_wall_z': 'laue_wall_z', 'mdiis1d_size': 'mdiis1d_size', 'mdiis1d_step': 'mdiis1d_step', 'mdiis3d_size': 'mdiis3d_size', 'mdiis3d_step': 'mdiis3d_step', 'nsolv': 'nsolv', 'rism1d_bond_width': 'rism1d_bond_width', 'rism1d_conv_thr': 'rism1d_conv_thr', 'rism1d_dielectric': 'rism1d_dielectric', 'rism1d_maxstep': 'rism1d_maxstep', 'rism1d_molesize': 'rism1d_molesize', 'rism1d_nproc': 'rism1d_nproc', 'rism3d_conv_level': 'rism3d_conv_level', 'rism3d_conv_thr': 'rism3d_conv_thr', 'rism3d_maxstep': 'rism3d_maxstep', 'rism3d_planar_average': 'rism3d_planar_average', 'smear1d': 'smear1d', 'smear3d': 'smear3d', 'solute_epsilon': 'solute_epsilon', 'solute_lj': 'solute_lj', 'solute_sigma': 'solute_sigma', 'starting1d': 'starting1d', 'starting3d': 'starting3d', 'tempv': 'tempv'}#

variables = frozenset({'closure', 'ecutsolv', 'laue_both_hands', 'laue_buffer_left', 'laue_buffer_right', 'laue_expand_left', 'laue_expand_right', 'laue_nfit', 'laue_starting_left', 'laue_starting_right', 'laue_wall', 'laue_wall_epsilon', 'laue_wall_lj6', 'laue_wall_rho', 'laue_wall_sigma', 'laue_wall_z', 'mdiis1d_size', 'mdiis1d_step', 'mdiis3d_size', 'mdiis3d_step', 'nsolv', 'rism1d_bond_width', 'rism1d_conv_thr', 'rism1d_dielectric', 'rism1d_maxstep', 'rism1d_molesize', 'rism1d_nproc', 'rism3d_conv_level', 'rism3d_conv_thr', 'rism3d_maxstep', 'rism3d_planar_average', 'smear1d', 'smear3d', 'solute_epsilon', 'solute_lj', 'solute_sigma', 'starting1d', 'starting3d', 'tempv'})#

nexus.pwscf_input.check_section_classes(*, exit=True)[source]#

class nexus.pwscf_input.atomic_species[source]#

Bases: Card

Methods

`copy`()
`save`([filepath])

add
change_option
change_specifier
clear
error
get_specifier
items
keys
load
nxs_print
post_process_read
read
read_text
update
values
warn
write
write_text

name = 'atomic_species'#

read_text(lines)[source]#

write_text()[source]#

class nexus.pwscf_input.atomic_positions[source]#

Bases: Card

Methods

`copy`()
`save`([filepath])

add
change_option
change_specifier
clear
error
get_specifier
items
keys
load
nxs_print
post_process_read
read
read_text
update
values
warn
write
write_text

name = 'atomic_positions'#

read_text(lines)[source]#

write_text()[source]#

change_specifier(new_specifier, pwi)[source]#

class nexus.pwscf_input.atomic_forces[source]#

Bases: Card

Methods

`copy`()
`save`([filepath])

add
change_option
change_specifier
clear
error
get_specifier
items
keys
load
nxs_print
post_process_read
read
read_text
update
values
warn
write
write_text

name = 'atomic_forces'#

read_text(lines)[source]#

write_text()[source]#

class nexus.pwscf_input.k_points[source]#

Bases: Card

Methods

`copy`()
`save`([filepath])

add
change_option
change_specifier
clear
error
get_specifier
items
keys
load
nxs_print
post_process_read
read
read_text
update
values
warn
write
write_text

name = 'k_points'#

read_text(lines)[source]#

write_text()[source]#

change_specifier(new_specifier, pwi)[source]#

class nexus.pwscf_input.cell_parameters[source]#

Bases: Card

Methods

`copy`()
`save`([filepath])

add
change_option
change_specifier
clear
error
get_specifier
items
keys
load
nxs_print
post_process_read
read
read_text
update
values
warn
write
write_text

name = 'cell_parameters'#

read_text(lines)[source]#

write_text()[source]#

change_specifier(new_specifier, pwi)[source]#

class nexus.pwscf_input.climbing_images[source]#

Bases: Card

Methods

`copy`()
`save`([filepath])

add
change_option
change_specifier
clear
error
get_specifier
items
keys
load
nxs_print
post_process_read
read
read_text
update
values
warn
write
write_text

name = 'climbing_images'#

read_text(lines)[source]#

write_text()[source]#

class nexus.pwscf_input.constraints[source]#

Bases: Card

Methods

`copy`()
`save`([filepath])

add
change_option
change_specifier
clear
error
get_specifier
items
keys
load
nxs_print
post_process_read
read
read_text
update
values
warn
write
write_text

name = 'constraints'#

read_text(lines)[source]#

write_text()[source]#

class nexus.pwscf_input.collective_vars[source]#

Bases: Card

Methods

`copy`()
`save`([filepath])

add
change_option
change_specifier
clear
error
get_specifier
items
keys
load
nxs_print
post_process_read
read
read_text
update
values
warn
write
write_text

name = 'collective_vars'#

read_text(lines)[source]#

write_text()[source]#

class nexus.pwscf_input.occupations[source]#

Bases: Card

Methods

`copy`()
`save`([filepath])

add
change_option
change_specifier
clear
error
get_specifier
items
keys
load
nxs_print
post_process_read
read
read_text
update
values
warn
write
write_text

name = 'occupations'#

read_text(lines)[source]#

write_text()[source]#

class nexus.pwscf_input.hubbard[source]#

Bases: Card

Attributes:

system

Methods

`copy`()
`save`([filepath])

add
change_option
change_specifier
clear
error
get_specifier
items
keys
load
nxs_print
post_process_read
read
read_text
update
values
warn
write
write_text

name = 'hubbard'#

available_specifiers = ('atomic', 'ortho-atomic', 'norm-atomic', 'wf', 'pseudo')#

default_specifier = 'atomic'#

system = None#

read_text(lines)[source]#

write_text()[source]#

class nexus.pwscf_input.PwscfInput(*elements)[source]#

Bases: SimulationInput

Attributes:

working_directory

Methods

`copy`()
`enter`(directory, *[, changedir, msg])	Have Nexus enter a directory and change its current working directory.
`nxs_print`(*texts[, n, progress])	Write text to standard output.
`return_system`(*[, structure_only])
`save`([filepath])

clear
error
get_common_vars
incorporate_hubbard
incorporate_system
incorporate_system_old
is_valid
items
keys
leave
load
mem_usage
read
read_file_text
read_text
return_structure
standardize_types
update
values
warn
write
write_file_text
write_text

sections = ('control', 'system', 'electrons', 'ions', 'cell', 'fcp', 'rism')#

cards = ('atomic_species', 'atomic_positions', 'atomic_forces', 'k_points', 'cell_parameters', 'climbing_images', 'constraints', 'collective_vars', 'occupations', 'hubbard')#

section_types = cell type control type electrons type fcp type ions type rism type system type #

card_types = atomic_forces type atomic_positions type atomic_species type cell_parameters type climbing_images type collective_vars type constraints type hubbard type k_points type occupations type #

element_types = atomic_forces type atomic_positions type atomic_species type cell type cell_parameters type climbing_images type collective_vars type constraints type control type electrons type fcp type hubbard type ions type k_points type occupations type rism type system type #

required_elements = ('control', 'system', 'electrons', 'atomic_species', 'atomic_positions', 'k_points')#

read_text(contents, filepath=None)[source]#

write_text(filepath=None)[source]#

get_common_vars(*vars)[source]#

incorporate_hubbard(hubbard_result)[source]#

incorporate_system(system, elem_order=None)[source]#

incorporate_system_old(system, spin_polarized=None)[source]#

return_system(*, structure_only=False, **valency)[source]#

standardize_types()[source]#

nexus.pwscf_input.generate_pwscf_input(selector, **kwargs)[source]#

nexus.pwscf_input.generate_any_pwscf_input(**kwargs)[source]#

nexus.pwscf_input.generate_scf_input(*, prefix='pwscf', outdir='pwscf_output', input_dft=None, exx_fraction=None, exxdiv_treatment=None, ecut=200.0, ecutrho=None, ecutfock=None, occupations='smearing', smearing='fermi-dirac', degauss=0.0001, nosym=False, spin_polarized=None, assume_isolated=None, wf_collect=True, hubbard_u=None, start_mag=None, restart_mode='from_scratch', tstress=True, tprnfor=True, disk_io='low', verbosity='high', ibrav=0, conv_thr=1e-10, electron_maxstep=1000, mixing_mode='plain', mixing_beta=0.7, diagonalization='david', kgrid=None, kshift=None, pseudos=None, system=None, use_folded=True, group_atoms=False, la2F=None, nbnd=None, lspinorb=False, noncolin=False)[source]#

nexus.pwscf_input.generate_nscf_input(**kwargs)[source]#

nexus.pwscf_input.generate_relax_input(*, prefix='pwscf', outdir='pwscf_output', input_dft=None, exx_fraction=None, ecut=50.0, ecutrho=None, ecutfock=None, conv_thr=1e-06, mixing_mode='plain', mixing_beta=0.7, diagonalization='david', occupations='smearing', smearing='fermi-dirac', degauss=0.0001, nosym=True, spin_polarized=None, assume_isolated=None, upscale=100, pot_extrapolation='second_order', wfc_extrapolation='second_order', hubbard_u=None, start_mag=None, restart_mode='from_scratch', kgrid=None, kshift=None, pseudos=None, system=None, use_folded=False, group_atoms=False, forc_conv_thr=None, disk_io='low', wf_collect=False, verbosity='high')[source]#

nexus.pwscf_input.sec#: alias of rism

nexus.pwscf_input.generate_vcrelax_input(press=None, cell_factor=None, cell_dofree=None, forc_conv_thr=None, ion_dynamics=None, press_conv_thr=None, **kwargs)[source]#

`pwscf_input_defs.py`#

Module for storing input parameters for Quantum ESPRESSO.

The code in this module was auto-generated by a Python script that uses the intermediate XML representation of QE’s INPUT_PW.def files.

The script is at qmcpack/nexus/dev_utils/gen_pwscf_input_data.py.

This module’s code was autogenerated on Fri 07 Aug 2026, 11:37AM

The supported QE versions are v7.0.0 - v7.6.0

Bases: object

Base class for all namelist variables.

Attributes:

allowed_values
shape
version_added
version_removed

input_name: str#

datatype: type[str | bool | int | float | Sequence | Mapping]#

required: bool#

shape: tuple | None = None#

allowed_values: tuple[str | bool | int | float | Sequence | Mapping] | None = None#

version_added: str | None = None#

version_removed: str | None = None#

class nexus.pwscf_input_defs.NamelistEnumBase(new_class_name, /, names, *, module=None, qualname=None, type=None, start=1, boundary=None)[source]#

Bases: NamelistParamDefinition, Enum

Abstract base class for the namelist enumerations.

Provides the __new__ method for the enums.

Attributes:

allowed_values
shape
version_added
version_removed

class nexus.pwscf_input_defs.ControlDefinitions(*values)[source]#

Bases: NamelistEnumBase

All variables belonging to the &CONTROL input namelist for pw.x.

Attributes:

allowed_values
shape
version_added
version_removed

calculation = NamelistParamDefinition(input_name='calculation', datatype=<class 'str'>, required=False, shape=None, allowed_values=('scf', 'nscf', 'bands', 'relax', 'md', 'vc-relax', 'vc-md'), version_added=None, version_removed=None)#

title = NamelistParamDefinition(input_name='title', datatype=<class 'str'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

verbosity = NamelistParamDefinition(input_name='verbosity', datatype=<class 'str'>, required=False, shape=None, allowed_values=('high', 'low'), version_added=None, version_removed=None)#

restart_mode = NamelistParamDefinition(input_name='restart_mode', datatype=<class 'str'>, required=False, shape=None, allowed_values=('from_scratch', 'restart'), version_added=None, version_removed=None)#

wf_collect = NamelistParamDefinition(input_name='wf_collect', datatype=<class 'bool'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

nstep = NamelistParamDefinition(input_name='nstep', datatype=<class 'int'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

iprint = NamelistParamDefinition(input_name='iprint', datatype=<class 'int'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

tstress = NamelistParamDefinition(input_name='tstress', datatype=<class 'bool'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

tprnfor = NamelistParamDefinition(input_name='tprnfor', datatype=<class 'bool'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

dt = NamelistParamDefinition(input_name='dt', datatype=<class 'float'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

outdir = NamelistParamDefinition(input_name='outdir', datatype=<class 'str'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

wfcdir = NamelistParamDefinition(input_name='wfcdir', datatype=<class 'str'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

prefix = NamelistParamDefinition(input_name='prefix', datatype=<class 'str'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

lkpoint_dir = NamelistParamDefinition(input_name='lkpoint_dir', datatype=<class 'bool'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

max_seconds = NamelistParamDefinition(input_name='max_seconds', datatype=<class 'float'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

etot_conv_thr = NamelistParamDefinition(input_name='etot_conv_thr', datatype=<class 'float'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

forc_conv_thr = NamelistParamDefinition(input_name='forc_conv_thr', datatype=<class 'float'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

disk_io = NamelistParamDefinition(input_name='disk_io', datatype=<class 'str'>, required=False, shape=None, allowed_values=('default', 'high', 'medium', 'low', 'nowf', 'minimal', 'none'), version_added=None, version_removed=None)#

pseudo_dir = NamelistParamDefinition(input_name='pseudo_dir', datatype=<class 'str'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

tefield = NamelistParamDefinition(input_name='tefield', datatype=<class 'bool'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

dipfield = NamelistParamDefinition(input_name='dipfield', datatype=<class 'bool'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

lelfield = NamelistParamDefinition(input_name='lelfield', datatype=<class 'bool'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

nberrycyc = NamelistParamDefinition(input_name='nberrycyc', datatype=<class 'int'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

lorbm = NamelistParamDefinition(input_name='lorbm', datatype=<class 'bool'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

lberry = NamelistParamDefinition(input_name='lberry', datatype=<class 'bool'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

gdir = NamelistParamDefinition(input_name='gdir', datatype=<class 'int'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

nppstr = NamelistParamDefinition(input_name='nppstr', datatype=<class 'int'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

gate = NamelistParamDefinition(input_name='gate', datatype=<class 'bool'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

twochem = NamelistParamDefinition(input_name='twochem', datatype=<class 'bool'>, required=False, shape=None, allowed_values=None, version_added='7.2.0', version_removed=None)#

lfcp = NamelistParamDefinition(input_name='lfcp', datatype=<class 'bool'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

trism = NamelistParamDefinition(input_name='trism', datatype=<class 'bool'>, required=False, shape=None, allowed_values=None, version_added='7.1.0', version_removed=None)#

class nexus.pwscf_input_defs.SystemDefinitions(*values)[source]#

Bases: NamelistEnumBase

All variables belonging to the &SYSTEM input namelist for pw.x.

Attributes:

allowed_values
shape
version_added
version_removed

ibrav = NamelistParamDefinition(input_name='ibrav', datatype=<class 'int'>, required=True, shape=None, allowed_values=None, version_added=None, version_removed=None)#

nat = NamelistParamDefinition(input_name='nat', datatype=<class 'int'>, required=True, shape=None, allowed_values=None, version_added=None, version_removed=None)#

ntyp = NamelistParamDefinition(input_name='ntyp', datatype=<class 'int'>, required=True, shape=None, allowed_values=None, version_added=None, version_removed=None)#

nbnd = NamelistParamDefinition(input_name='nbnd', datatype=<class 'int'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

nbnd_cond = NamelistParamDefinition(input_name='nbnd_cond', datatype=<class 'int'>, required=False, shape=None, allowed_values=None, version_added='7.2.0', version_removed=None)#

tot_charge = NamelistParamDefinition(input_name='tot_charge', datatype=<class 'float'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

tot_magnetization = NamelistParamDefinition(input_name='tot_magnetization', datatype=<class 'float'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

ecutwfc = NamelistParamDefinition(input_name='ecutwfc', datatype=<class 'float'>, required=True, shape=None, allowed_values=None, version_added=None, version_removed=None)#

ecutrho = NamelistParamDefinition(input_name='ecutrho', datatype=<class 'float'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

ecutfock = NamelistParamDefinition(input_name='ecutfock', datatype=<class 'float'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

nosym = NamelistParamDefinition(input_name='nosym', datatype=<class 'bool'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

nosym_evc = NamelistParamDefinition(input_name='nosym_evc', datatype=<class 'bool'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

noinv = NamelistParamDefinition(input_name='noinv', datatype=<class 'bool'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

no_t_rev = NamelistParamDefinition(input_name='no_t_rev', datatype=<class 'bool'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

force_symmorphic = NamelistParamDefinition(input_name='force_symmorphic', datatype=<class 'bool'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

use_all_frac = NamelistParamDefinition(input_name='use_all_frac', datatype=<class 'bool'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

occupations = NamelistParamDefinition(input_name='occupations', datatype=<class 'str'>, required=False, shape=None, allowed_values=('smearing', 'tetrahedra', 'tetrahedra_lin', 'tetrahedra_opt', 'fixed', 'from_input'), version_added=None, version_removed=None)#

one_atom_occupations = NamelistParamDefinition(input_name='one_atom_occupations', datatype=<class 'bool'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

starting_spin_angle = NamelistParamDefinition(input_name='starting_spin_angle', datatype=<class 'bool'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

degauss_cond = NamelistParamDefinition(input_name='degauss_cond', datatype=<class 'float'>, required=False, shape=None, allowed_values=None, version_added='7.2.0', version_removed=None)#

nelec_cond = NamelistParamDefinition(input_name='nelec_cond', datatype=<class 'float'>, required=False, shape=None, allowed_values=None, version_added='7.2.0', version_removed=None)#

degauss = NamelistParamDefinition(input_name='degauss', datatype=<class 'float'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

smearing = NamelistParamDefinition(input_name='smearing', datatype=<class 'str'>, required=False, shape=None, allowed_values=('gaussian', 'methfessel-paxton', 'marzari-vanderbilt', 'fermi-dirac', 'gauss', 'm-p', 'mp', 'cold', 'm-v', 'mv', 'f-d', 'fd'), version_added=None, version_removed=None)#

nspin = NamelistParamDefinition(input_name='nspin', datatype=<class 'int'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

sic_gamma = NamelistParamDefinition(input_name='sic_gamma', datatype=<class 'float'>, required=False, shape=None, allowed_values=None, version_added='7.2.0', version_removed=None)#

pol_type = NamelistParamDefinition(input_name='pol_type', datatype=<class 'str'>, required=False, shape=None, allowed_values=('none', 'e', 'h'), version_added='7.2.0', version_removed=None)#

sic_energy = NamelistParamDefinition(input_name='sic_energy', datatype=<class 'bool'>, required=False, shape=None, allowed_values=None, version_added='7.2.0', version_removed=None)#

sci_vb = NamelistParamDefinition(input_name='sci_vb', datatype=<class 'float'>, required=False, shape=None, allowed_values=None, version_added='7.2.0', version_removed=None)#

sci_cb = NamelistParamDefinition(input_name='sci_cb', datatype=<class 'float'>, required=False, shape=None, allowed_values=None, version_added='7.2.0', version_removed=None)#

noncolin = NamelistParamDefinition(input_name='noncolin', datatype=<class 'bool'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

ecfixed = NamelistParamDefinition(input_name='ecfixed', datatype=<class 'float'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

qcutz = NamelistParamDefinition(input_name='qcutz', datatype=<class 'float'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

q2sigma = NamelistParamDefinition(input_name='q2sigma', datatype=<class 'float'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

input_dft = NamelistParamDefinition(input_name='input_dft', datatype=<class 'str'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

ace = NamelistParamDefinition(input_name='ace', datatype=<class 'bool'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

exx_fraction = NamelistParamDefinition(input_name='exx_fraction', datatype=<class 'float'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

screening_parameter = NamelistParamDefinition(input_name='screening_parameter', datatype=<class 'float'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

exxdiv_treatment = NamelistParamDefinition(input_name='exxdiv_treatment', datatype=<class 'str'>, required=False, shape=None, allowed_values=('gygi-baldereschi', 'vcut_spherical', 'vcut_ws', 'none'), version_added=None, version_removed=None)#

exx_type = NamelistParamDefinition(input_name='exx_type', datatype=<class 'str'>, required=False, shape=None, allowed_values=('bands', 'band_pairs'), version_added='7.6.0', version_removed=None)#

x_gamma_extrapolation = NamelistParamDefinition(input_name='x_gamma_extrapolation', datatype=<class 'bool'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

ecutvcut = NamelistParamDefinition(input_name='ecutvcut', datatype=<class 'float'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

localization_thr = NamelistParamDefinition(input_name='localization_thr', datatype=<class 'float'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

dmft = NamelistParamDefinition(input_name='dmft', datatype=<class 'bool'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

dmft_prefix = NamelistParamDefinition(input_name='dmft_prefix', datatype=<class 'str'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

ensemble_energies = NamelistParamDefinition(input_name='ensemble_energies', datatype=<class 'bool'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

edir = NamelistParamDefinition(input_name='edir', datatype=<class 'int'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

emaxpos = NamelistParamDefinition(input_name='emaxpos', datatype=<class 'float'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

eopreg = NamelistParamDefinition(input_name='eopreg', datatype=<class 'float'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

eamp = NamelistParamDefinition(input_name='eamp', datatype=<class 'float'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

lforcet = NamelistParamDefinition(input_name='lforcet', datatype=<class 'bool'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

constrained_magnetization = NamelistParamDefinition(input_name='constrained_magnetization', datatype=<class 'str'>, required=False, shape=None, allowed_values=('none', 'total', 'atomic', 'total direction', 'atomic direction'), version_added=None, version_removed=None)#

lambda_ = NamelistParamDefinition(input_name='lambda', datatype=<class 'float'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

report = NamelistParamDefinition(input_name='report', datatype=<class 'int'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

lspinorb = NamelistParamDefinition(input_name='lspinorb', datatype=<class 'bool'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

assume_isolated = NamelistParamDefinition(input_name='assume_isolated', datatype=<class 'str'>, required=False, shape=None, allowed_values=('none', 'makov-payne', 'martyna-tuckerman', 'esm', '2D', 'm-p', 'mp', 'm-t', 'mt'), version_added=None, version_removed=None)#

esm_bc = NamelistParamDefinition(input_name='esm_bc', datatype=<class 'str'>, required=False, shape=None, allowed_values=('pbc', 'bc1', 'bc2', 'bc3'), version_added=None, version_removed=None)#

esm_w = NamelistParamDefinition(input_name='esm_w', datatype=<class 'float'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

esm_efield = NamelistParamDefinition(input_name='esm_efield', datatype=<class 'float'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

esm_nfit = NamelistParamDefinition(input_name='esm_nfit', datatype=<class 'int'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

lgcscf = NamelistParamDefinition(input_name='lgcscf', datatype=<class 'bool'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

gcscf_mu = NamelistParamDefinition(input_name='gcscf_mu', datatype=<class 'float'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

gcscf_conv_thr = NamelistParamDefinition(input_name='gcscf_conv_thr', datatype=<class 'float'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

gcscf_beta = NamelistParamDefinition(input_name='gcscf_beta', datatype=<class 'float'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

vdw_corr = NamelistParamDefinition(input_name='vdw_corr', datatype=<class 'str'>, required=False, shape=None, allowed_values=('none', 'grimme-d2', 'grimme-d3', 'tkatchenko-scheffler', 'many-body-dispersion', 'XDM', 'Grimme-D2', 'DFT-D', 'dft-d', 'Grimme-D3', 'DFT-D3', 'dft-d3', 'TS', 'ts', 'ts-vdw', 'ts-vdW', 'MBD', 'mbd', 'mbd_vdw', 'xdm', 'many-body dispersion'), version_added=None, version_removed=None)#

london = NamelistParamDefinition(input_name='london', datatype=<class 'bool'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

london_s6 = NamelistParamDefinition(input_name='london_s6', datatype=<class 'float'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

london_rcut = NamelistParamDefinition(input_name='london_rcut', datatype=<class 'float'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

dftd3_version = NamelistParamDefinition(input_name='dftd3_version', datatype=<class 'int'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

dftd3_threebody = NamelistParamDefinition(input_name='dftd3_threebody', datatype=<class 'bool'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

ts_vdw_econv_thr = NamelistParamDefinition(input_name='ts_vdw_econv_thr', datatype=<class 'float'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

ts_vdw_isolated = NamelistParamDefinition(input_name='ts_vdw_isolated', datatype=<class 'bool'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

xdm = NamelistParamDefinition(input_name='xdm', datatype=<class 'bool'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

xdm_a1 = NamelistParamDefinition(input_name='xdm_a1', datatype=<class 'float'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

xdm_a2 = NamelistParamDefinition(input_name='xdm_a2', datatype=<class 'float'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

space_group = NamelistParamDefinition(input_name='space_group', datatype=<class 'int'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

uniqueb = NamelistParamDefinition(input_name='uniqueb', datatype=<class 'bool'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

origin_choice = NamelistParamDefinition(input_name='origin_choice', datatype=<class 'int'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

rhombohedral = NamelistParamDefinition(input_name='rhombohedral', datatype=<class 'bool'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

nextffield = NamelistParamDefinition(input_name='nextffield', datatype=<class 'int'>, required=False, shape=None, allowed_values=None, version_added='7.2.0', version_removed=None)#

celldm = NamelistParamDefinition(input_name='celldm', datatype=<class 'float'>, required=False, shape=(1, 6), allowed_values=None, version_added=None, version_removed=None)#

a = NamelistParamDefinition(input_name='A', datatype=<class 'float'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

b = NamelistParamDefinition(input_name='B', datatype=<class 'float'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

c = NamelistParamDefinition(input_name='C', datatype=<class 'float'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

cosab = NamelistParamDefinition(input_name='cosAB', datatype=<class 'float'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

cosac = NamelistParamDefinition(input_name='cosAC', datatype=<class 'float'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

cosbc = NamelistParamDefinition(input_name='cosBC', datatype=<class 'float'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

zgate = NamelistParamDefinition(input_name='zgate', datatype=<class 'float'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

relaxz = NamelistParamDefinition(input_name='relaxz', datatype=<class 'bool'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

block = NamelistParamDefinition(input_name='block', datatype=<class 'bool'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

block_1 = NamelistParamDefinition(input_name='block_1', datatype=<class 'float'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

block_2 = NamelistParamDefinition(input_name='block_2', datatype=<class 'float'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

block_height = NamelistParamDefinition(input_name='block_height', datatype=<class 'float'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

starting_charge = NamelistParamDefinition(input_name='starting_charge', datatype=<class 'float'>, required=False, shape=(1, 'ntyp'), allowed_values=None, version_added=None, version_removed=None)#

starting_magnetization = NamelistParamDefinition(input_name='starting_magnetization', datatype=<class 'float'>, required=False, shape=(1, 'ntyp'), allowed_values=None, version_added=None, version_removed=None)#

hubbard_beta = NamelistParamDefinition(input_name='Hubbard_beta', datatype=<class 'float'>, required=False, shape=(1, 'ntyp'), allowed_values=None, version_added=None, version_removed=None)#

angle1 = NamelistParamDefinition(input_name='angle1', datatype=<class 'float'>, required=False, shape=(1, 'ntyp'), allowed_values=None, version_added=None, version_removed=None)#

angle2 = NamelistParamDefinition(input_name='angle2', datatype=<class 'float'>, required=False, shape=(1, 'ntyp'), allowed_values=None, version_added=None, version_removed=None)#

fixed_magnetization = NamelistParamDefinition(input_name='fixed_magnetization', datatype=<class 'float'>, required=False, shape=(1, 3), allowed_values=None, version_added=None, version_removed=None)#

london_c6 = NamelistParamDefinition(input_name='london_c6', datatype=<class 'float'>, required=False, shape=(1, 'ntyp'), allowed_values=None, version_added=None, version_removed=None)#

london_rvdw = NamelistParamDefinition(input_name='london_rvdw', datatype=<class 'float'>, required=False, shape=(1, 'ntyp'), allowed_values=None, version_added=None, version_removed=None)#

nr1 = NamelistParamDefinition(input_name='nr1', datatype=<class 'int'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

nr2 = NamelistParamDefinition(input_name='nr2', datatype=<class 'int'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

nr3 = NamelistParamDefinition(input_name='nr3', datatype=<class 'int'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

nr1s = NamelistParamDefinition(input_name='nr1s', datatype=<class 'int'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

nr2s = NamelistParamDefinition(input_name='nr2s', datatype=<class 'int'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

nr3s = NamelistParamDefinition(input_name='nr3s', datatype=<class 'int'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

nqx1 = NamelistParamDefinition(input_name='nqx1', datatype=<class 'int'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

nqx2 = NamelistParamDefinition(input_name='nqx2', datatype=<class 'int'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

nqx3 = NamelistParamDefinition(input_name='nqx3', datatype=<class 'int'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

hubbard_occ = NamelistParamDefinition(input_name='Hubbard_occ', datatype=<class 'float'>, required=False, shape=((1, 1), ('ntyp', 3)), allowed_values=None, version_added='7.1.0', version_removed=None)#

starting_ns_eigenvalue = NamelistParamDefinition(input_name='starting_ns_eigenvalue', datatype=<class 'float'>, required=False, shape=((1, 1, 1), ('2*lmax+1', 'nspin or npol', 'ntyp')), allowed_values=None, version_added=None, version_removed=None)#

hubbard_alpha = NamelistParamDefinition(input_name='Hubbard_alpha', datatype=<class 'float'>, required=False, shape=(1, 'ntyp'), allowed_values=None, version_added=None, version_removed='7.5.0')#

lda_plus_u = NamelistParamDefinition(input_name='lda_plus_u', datatype=<class 'bool'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed='7.1.0')#

lda_plus_u_kind = NamelistParamDefinition(input_name='lda_plus_u_kind', datatype=<class 'int'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed='7.1.0')#

u_projection_type = NamelistParamDefinition(input_name='U_projection_type', datatype=<class 'str'>, required=False, shape=None, allowed_values=('atomic', 'ortho-atomic', 'norm-atomic', 'file', 'pseudo'), version_added=None, version_removed='7.1.0')#

hubbard_parameters = NamelistParamDefinition(input_name='Hubbard_parameters', datatype=<class 'str'>, required=False, shape=None, allowed_values=('input', 'file'), version_added=None, version_removed='7.1.0')#

hubbard_u = NamelistParamDefinition(input_name='Hubbard_U', datatype=<class 'float'>, required=False, shape=(1, 'ntyp'), allowed_values=None, version_added=None, version_removed='7.1.0')#

hubbard_j0 = NamelistParamDefinition(input_name='Hubbard_J0', datatype=<class 'float'>, required=False, shape=(1, 'ntype'), allowed_values=None, version_added=None, version_removed='7.1.0')#

hubbard_v = NamelistParamDefinition(input_name='Hubbard_V', datatype=<class 'float'>, required=False, shape=((1, 1, 1), ('natx', '27*natx', 4)), allowed_values=None, version_added=None, version_removed='7.1.0')#

hubbard_j = NamelistParamDefinition(input_name='Hubbard_J', datatype=<class 'float'>, required=False, shape=((1, 1), (3, 'ntyp')), allowed_values=None, version_added=None, version_removed='7.1.0')#

class nexus.pwscf_input_defs.ElectronsDefinitions(*values)[source]#

Bases: NamelistEnumBase

All variables belonging to the &ELECTRONS input namelist for pw.x.

Attributes:

allowed_values
shape
version_added
version_removed

electron_maxstep = NamelistParamDefinition(input_name='electron_maxstep', datatype=<class 'int'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

exx_maxstep = NamelistParamDefinition(input_name='exx_maxstep', datatype=<class 'int'>, required=False, shape=None, allowed_values=None, version_added='7.2.0', version_removed=None)#

scf_must_converge = NamelistParamDefinition(input_name='scf_must_converge', datatype=<class 'bool'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

conv_thr = NamelistParamDefinition(input_name='conv_thr', datatype=<class 'float'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

adaptive_thr = NamelistParamDefinition(input_name='adaptive_thr', datatype=<class 'bool'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

conv_thr_init = NamelistParamDefinition(input_name='conv_thr_init', datatype=<class 'float'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

conv_thr_multi = NamelistParamDefinition(input_name='conv_thr_multi', datatype=<class 'float'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

mixing_mode = NamelistParamDefinition(input_name='mixing_mode', datatype=<class 'str'>, required=False, shape=None, allowed_values=('plain', 'TF', 'local-TF'), version_added=None, version_removed=None)#

mixing_beta = NamelistParamDefinition(input_name='mixing_beta', datatype=<class 'float'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

mixing_ndim = NamelistParamDefinition(input_name='mixing_ndim', datatype=<class 'int'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

mixing_fixed_ns = NamelistParamDefinition(input_name='mixing_fixed_ns', datatype=<class 'int'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

diagonalization = NamelistParamDefinition(input_name='diagonalization', datatype=<class 'str'>, required=False, shape=None, allowed_values=('david', 'cg', 'ppcg', 'paro', 'rmm-davidson', 'rmm-paro', 'direct', 'ParO'), version_added=None, version_removed=None)#

diago_thr_init = NamelistParamDefinition(input_name='diago_thr_init', datatype=<class 'float'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

diago_cg_maxiter = NamelistParamDefinition(input_name='diago_cg_maxiter', datatype=<class 'int'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

diago_david_ndim = NamelistParamDefinition(input_name='diago_david_ndim', datatype=<class 'int'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

diago_rmm_ndim = NamelistParamDefinition(input_name='diago_rmm_ndim', datatype=<class 'int'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

diago_rmm_conv = NamelistParamDefinition(input_name='diago_rmm_conv', datatype=<class 'bool'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

diago_gs_nblock = NamelistParamDefinition(input_name='diago_gs_nblock', datatype=<class 'int'>, required=False, shape=None, allowed_values=None, version_added='7.1.0', version_removed=None)#

diago_full_acc = NamelistParamDefinition(input_name='diago_full_acc', datatype=<class 'bool'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

efield = NamelistParamDefinition(input_name='efield', datatype=<class 'float'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

efield_phase = NamelistParamDefinition(input_name='efield_phase', datatype=<class 'str'>, required=False, shape=None, allowed_values=('read', 'write', 'none'), version_added=None, version_removed=None)#

startingpot = NamelistParamDefinition(input_name='startingpot', datatype=<class 'str'>, required=False, shape=None, allowed_values=('atomic', 'file'), version_added=None, version_removed=None)#

startingwfc = NamelistParamDefinition(input_name='startingwfc', datatype=<class 'str'>, required=False, shape=None, allowed_values=('atomic', 'atomic+random', 'random', 'file'), version_added=None, version_removed=None)#

tqr = NamelistParamDefinition(input_name='tqr', datatype=<class 'bool'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

real_space = NamelistParamDefinition(input_name='real_space', datatype=<class 'bool'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

efield_cart = NamelistParamDefinition(input_name='efield_cart', datatype=<class 'float'>, required=False, shape=(1, 3), allowed_values=None, version_added=None, version_removed=None)#

diago_ppcg_maxiter = NamelistParamDefinition(input_name='diago_ppcg_maxiter', datatype=<class 'int'>, required=False, shape=None, allowed_values=None, version_added='7.1.0', version_removed='7.5.0')#

class nexus.pwscf_input_defs.IonsDefinitions(*values)[source]#

Bases: NamelistEnumBase

All variables belonging to the &IONS input namelist for pw.x.

Attributes:

allowed_values
shape
version_added
version_removed

ion_positions = NamelistParamDefinition(input_name='ion_positions', datatype=<class 'str'>, required=False, shape=None, allowed_values=('default', 'from_input'), version_added=None, version_removed=None)#

ion_velocities = NamelistParamDefinition(input_name='ion_velocities', datatype=<class 'str'>, required=False, shape=None, allowed_values=('default', 'from_input'), version_added=None, version_removed=None)#

ion_dynamics = NamelistParamDefinition(input_name='ion_dynamics', datatype=<class 'str'>, required=False, shape=None, allowed_values=('none', 'bfgs', 'damp', 'fire', 'verlet', 'velocity-verlet', 'langevin', 'langevin-smc', 'beeman'), version_added=None, version_removed=None)#

pot_extrapolation = NamelistParamDefinition(input_name='pot_extrapolation', datatype=<class 'str'>, required=False, shape=None, allowed_values=('none', 'atomic', 'first_order', 'second_order'), version_added=None, version_removed=None)#

wfc_extrapolation = NamelistParamDefinition(input_name='wfc_extrapolation', datatype=<class 'str'>, required=False, shape=None, allowed_values=('none', 'first_order', 'second_order'), version_added=None, version_removed=None)#

remove_rigid_rot = NamelistParamDefinition(input_name='remove_rigid_rot', datatype=<class 'bool'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

ion_temperature = NamelistParamDefinition(input_name='ion_temperature', datatype=<class 'str'>, required=False, shape=None, allowed_values=('rescaling', 'rescale-v', 'rescale-T', 'reduce-T', 'nose', 'berendsen', 'andersen', 'svr', 'initial', 'not_controlled'), version_added=None, version_removed=None)#

tempw = NamelistParamDefinition(input_name='tempw', datatype=<class 'float'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

fnosep = NamelistParamDefinition(input_name='fnosep', datatype=<class 'float'>, required=False, shape=None, allowed_values=None, version_added='7.5.0', version_removed=None)#

nhpcl = NamelistParamDefinition(input_name='nhpcl', datatype=<class 'int'>, required=False, shape=None, allowed_values=None, version_added='7.5.0', version_removed=None)#

nhptyp = NamelistParamDefinition(input_name='nhptyp', datatype=<class 'int'>, required=False, shape=None, allowed_values=None, version_added='7.5.0', version_removed=None)#

ndega = NamelistParamDefinition(input_name='ndega', datatype=<class 'int'>, required=False, shape=None, allowed_values=None, version_added='7.5.0', version_removed=None)#

tolp = NamelistParamDefinition(input_name='tolp', datatype=<class 'float'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

delta_t = NamelistParamDefinition(input_name='delta_t', datatype=<class 'float'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

nraise = NamelistParamDefinition(input_name='nraise', datatype=<class 'int'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

refold_pos = NamelistParamDefinition(input_name='refold_pos', datatype=<class 'bool'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

nhgrp = NamelistParamDefinition(input_name='nhgrp', datatype=<class 'int'>, required=False, shape=(1, 'ntyp'), allowed_values=None, version_added='7.5.0', version_removed=None)#

fnhscl = NamelistParamDefinition(input_name='fnhscl', datatype=<class 'float'>, required=False, shape=(1, 'ntyp'), allowed_values=None, version_added='7.5.0', version_removed=None)#

upscale = NamelistParamDefinition(input_name='upscale', datatype=<class 'float'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

bfgs_ndim = NamelistParamDefinition(input_name='bfgs_ndim', datatype=<class 'int'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

tgdiis_step = NamelistParamDefinition(input_name='tgdiis_step', datatype=<class 'bool'>, required=False, shape=None, allowed_values=None, version_added='7.5.0', version_removed=None)#

trust_radius_max = NamelistParamDefinition(input_name='trust_radius_max', datatype=<class 'float'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

trust_radius_min = NamelistParamDefinition(input_name='trust_radius_min', datatype=<class 'float'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

trust_radius_ini = NamelistParamDefinition(input_name='trust_radius_ini', datatype=<class 'float'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

w_1 = NamelistParamDefinition(input_name='w_1', datatype=<class 'float'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

w_2 = NamelistParamDefinition(input_name='w_2', datatype=<class 'float'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

fire_alpha_init = NamelistParamDefinition(input_name='fire_alpha_init', datatype=<class 'float'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

fire_falpha = NamelistParamDefinition(input_name='fire_falpha', datatype=<class 'float'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

fire_nmin = NamelistParamDefinition(input_name='fire_nmin', datatype=<class 'int'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

fire_f_inc = NamelistParamDefinition(input_name='fire_f_inc', datatype=<class 'float'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

fire_f_dec = NamelistParamDefinition(input_name='fire_f_dec', datatype=<class 'float'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

fire_dtmax = NamelistParamDefinition(input_name='fire_dtmax', datatype=<class 'float'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

class nexus.pwscf_input_defs.CellDefinitions(*values)[source]#

Bases: NamelistEnumBase

All variables belonging to the &CELL input namelist for pw.x.

Attributes:

allowed_values
shape
version_added
version_removed

cell_dynamics = NamelistParamDefinition(input_name='cell_dynamics', datatype=<class 'str'>, required=False, shape=None, allowed_values=('none', 'sd', 'damp-pr', 'damp-w', 'bfgs', 'pr', 'w'), version_added=None, version_removed=None)#

press = NamelistParamDefinition(input_name='press', datatype=<class 'float'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

wmass = NamelistParamDefinition(input_name='wmass', datatype=<class 'float'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

cell_factor = NamelistParamDefinition(input_name='cell_factor', datatype=<class 'float'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

press_conv_thr = NamelistParamDefinition(input_name='press_conv_thr', datatype=<class 'float'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

cell_dofree = NamelistParamDefinition(input_name='cell_dofree', datatype=<class 'str'>, required=False, shape=None, allowed_values=('all', 'ibrav', 'a', 'b', 'c', 'fixa', 'fixb', 'fixc', 'x', 'y', 'z', 'xy', 'xz', 'yz', 'xyz', 'shape', 'volume', '2Dxy', '2Dshape', 'epitaxial_ab', 'epitaxial_ac', 'epitaxial_bc'), version_added=None, version_removed=None)#

class nexus.pwscf_input_defs.FcpDefinitions(*values)[source]#

Bases: NamelistEnumBase

All variables belonging to the &FCP input namelist for pw.x.

Attributes:

allowed_values
shape
version_added
version_removed

fcp_mu = NamelistParamDefinition(input_name='fcp_mu', datatype=<class 'float'>, required=True, shape=None, allowed_values=None, version_added=None, version_removed=None)#

fcp_dynamics = NamelistParamDefinition(input_name='fcp_dynamics', datatype=<class 'str'>, required=False, shape=None, allowed_values=('none', 'bfgs', 'newton', 'damp', 'lm', 'velocity-verlet', 'verlet'), version_added=None, version_removed=None)#

fcp_conv_thr = NamelistParamDefinition(input_name='fcp_conv_thr', datatype=<class 'float'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

fcp_ndiis = NamelistParamDefinition(input_name='fcp_ndiis', datatype=<class 'int'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

freeze_all_atoms = NamelistParamDefinition(input_name='freeze_all_atoms', datatype=<class 'bool'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

fcp_mass = NamelistParamDefinition(input_name='fcp_mass', datatype=<class 'float'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

fcp_velocity = NamelistParamDefinition(input_name='fcp_velocity', datatype=<class 'float'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

fcp_temperature = NamelistParamDefinition(input_name='fcp_temperature', datatype=<class 'str'>, required=False, shape=None, allowed_values=('rescaling', 'rescale-v', 'rescale-T', 'reduce-T', 'berendsen', 'andersen', 'initial', 'not_controlled'), version_added=None, version_removed=None)#

fcp_tempw = NamelistParamDefinition(input_name='fcp_tempw', datatype=<class 'float'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

fcp_tolp = NamelistParamDefinition(input_name='fcp_tolp', datatype=<class 'float'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

fcp_delta_t = NamelistParamDefinition(input_name='fcp_delta_t', datatype=<class 'float'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

fcp_nraise = NamelistParamDefinition(input_name='fcp_nraise', datatype=<class 'int'>, required=False, shape=None, allowed_values=None, version_added=None, version_removed=None)#

class nexus.pwscf_input_defs.RismDefinitions(*values)[source]#

Bases: NamelistEnumBase

All variables belonging to the &RISM input namelist for pw.x.

Attributes:

allowed_values
shape
version_added
version_removed

nsolv = NamelistParamDefinition(input_name='nsolv', datatype=<class 'int'>, required=True, shape=None, allowed_values=None, version_added='7.1.0', version_removed=None)#

closure = NamelistParamDefinition(input_name='closure', datatype=<class 'str'>, required=False, shape=None, allowed_values=('kh', 'hnc'), version_added='7.1.0', version_removed=None)#

tempv = NamelistParamDefinition(input_name='tempv', datatype=<class 'float'>, required=False, shape=None, allowed_values=None, version_added='7.1.0', version_removed=None)#

ecutsolv = NamelistParamDefinition(input_name='ecutsolv', datatype=<class 'float'>, required=False, shape=None, allowed_values=None, version_added='7.1.0', version_removed=None)#

starting1d = NamelistParamDefinition(input_name='starting1d', datatype=<class 'str'>, required=False, shape=None, allowed_values=('zero', 'file', 'fix'), version_added='7.1.0', version_removed=None)#

starting3d = NamelistParamDefinition(input_name='starting3d', datatype=<class 'str'>, required=False, shape=None, allowed_values=('zero', 'file'), version_added='7.1.0', version_removed=None)#

smear1d = NamelistParamDefinition(input_name='smear1d', datatype=<class 'float'>, required=False, shape=None, allowed_values=None, version_added='7.1.0', version_removed=None)#

smear3d = NamelistParamDefinition(input_name='smear3d', datatype=<class 'float'>, required=False, shape=None, allowed_values=None, version_added='7.1.0', version_removed=None)#

rism1d_maxstep = NamelistParamDefinition(input_name='rism1d_maxstep', datatype=<class 'int'>, required=False, shape=None, allowed_values=None, version_added='7.1.0', version_removed=None)#

rism3d_maxstep = NamelistParamDefinition(input_name='rism3d_maxstep', datatype=<class 'int'>, required=False, shape=None, allowed_values=None, version_added='7.1.0', version_removed=None)#

rism1d_conv_thr = NamelistParamDefinition(input_name='rism1d_conv_thr', datatype=<class 'float'>, required=False, shape=None, allowed_values=None, version_added='7.1.0', version_removed=None)#

rism3d_conv_thr = NamelistParamDefinition(input_name='rism3d_conv_thr', datatype=<class 'float'>, required=False, shape=None, allowed_values=None, version_added='7.1.0', version_removed=None)#

mdiis1d_size = NamelistParamDefinition(input_name='mdiis1d_size', datatype=<class 'int'>, required=False, shape=None, allowed_values=None, version_added='7.1.0', version_removed=None)#

mdiis3d_size = NamelistParamDefinition(input_name='mdiis3d_size', datatype=<class 'int'>, required=False, shape=None, allowed_values=None, version_added='7.1.0', version_removed=None)#

mdiis1d_step = NamelistParamDefinition(input_name='mdiis1d_step', datatype=<class 'float'>, required=False, shape=None, allowed_values=None, version_added='7.1.0', version_removed=None)#

mdiis3d_step = NamelistParamDefinition(input_name='mdiis3d_step', datatype=<class 'float'>, required=False, shape=None, allowed_values=None, version_added='7.1.0', version_removed=None)#

rism1d_bond_width = NamelistParamDefinition(input_name='rism1d_bond_width', datatype=<class 'float'>, required=False, shape=None, allowed_values=None, version_added='7.1.0', version_removed=None)#

rism1d_dielectric = NamelistParamDefinition(input_name='rism1d_dielectric', datatype=<class 'float'>, required=False, shape=None, allowed_values=None, version_added='7.1.0', version_removed=None)#

rism1d_molesize = NamelistParamDefinition(input_name='rism1d_molesize', datatype=<class 'float'>, required=False, shape=None, allowed_values=None, version_added='7.1.0', version_removed=None)#

rism1d_nproc = NamelistParamDefinition(input_name='rism1d_nproc', datatype=<class 'int'>, required=False, shape=None, allowed_values=None, version_added='7.1.0', version_removed=None)#

rism3d_conv_level = NamelistParamDefinition(input_name='rism3d_conv_level', datatype=<class 'float'>, required=False, shape=None, allowed_values=None, version_added='7.1.0', version_removed=None)#

rism3d_planar_average = NamelistParamDefinition(input_name='rism3d_planar_average', datatype=<class 'bool'>, required=False, shape=None, allowed_values=None, version_added='7.1.0', version_removed=None)#

laue_nfit = NamelistParamDefinition(input_name='laue_nfit', datatype=<class 'int'>, required=False, shape=None, allowed_values=None, version_added='7.1.0', version_removed=None)#

laue_expand_right = NamelistParamDefinition(input_name='laue_expand_right', datatype=<class 'float'>, required=False, shape=None, allowed_values=None, version_added='7.1.0', version_removed=None)#

laue_expand_left = NamelistParamDefinition(input_name='laue_expand_left', datatype=<class 'float'>, required=False, shape=None, allowed_values=None, version_added='7.1.0', version_removed=None)#

laue_starting_right = NamelistParamDefinition(input_name='laue_starting_right', datatype=<class 'float'>, required=False, shape=None, allowed_values=None, version_added='7.1.0', version_removed=None)#

laue_starting_left = NamelistParamDefinition(input_name='laue_starting_left', datatype=<class 'float'>, required=False, shape=None, allowed_values=None, version_added='7.1.0', version_removed=None)#

laue_buffer_right = NamelistParamDefinition(input_name='laue_buffer_right', datatype=<class 'float'>, required=False, shape=None, allowed_values=None, version_added='7.1.0', version_removed=None)#

laue_buffer_left = NamelistParamDefinition(input_name='laue_buffer_left', datatype=<class 'float'>, required=False, shape=None, allowed_values=None, version_added='7.1.0', version_removed=None)#

laue_both_hands = NamelistParamDefinition(input_name='laue_both_hands', datatype=<class 'bool'>, required=False, shape=None, allowed_values=None, version_added='7.1.0', version_removed=None)#

laue_wall = NamelistParamDefinition(input_name='laue_wall', datatype=<class 'str'>, required=False, shape=None, allowed_values=('none', 'auto', 'manual'), version_added='7.1.0', version_removed=None)#

laue_wall_z = NamelistParamDefinition(input_name='laue_wall_z', datatype=<class 'float'>, required=False, shape=None, allowed_values=None, version_added='7.1.0', version_removed=None)#

laue_wall_rho = NamelistParamDefinition(input_name='laue_wall_rho', datatype=<class 'float'>, required=False, shape=None, allowed_values=None, version_added='7.1.0', version_removed=None)#

laue_wall_epsilon = NamelistParamDefinition(input_name='laue_wall_epsilon', datatype=<class 'float'>, required=False, shape=None, allowed_values=None, version_added='7.1.0', version_removed=None)#

laue_wall_sigma = NamelistParamDefinition(input_name='laue_wall_sigma', datatype=<class 'float'>, required=False, shape=None, allowed_values=None, version_added='7.1.0', version_removed=None)#

laue_wall_lj6 = NamelistParamDefinition(input_name='laue_wall_lj6', datatype=<class 'bool'>, required=False, shape=None, allowed_values=None, version_added='7.1.0', version_removed=None)#

solute_lj = NamelistParamDefinition(input_name='solute_lj', datatype=<class 'str'>, required=False, shape=(1, 'ntyp'), allowed_values=None, version_added='7.1.0', version_removed=None)#

solute_epsilon = NamelistParamDefinition(input_name='solute_epsilon', datatype=<class 'float'>, required=False, shape=(1, 'ntyp'), allowed_values=None, version_added='7.1.0', version_removed=None)#

solute_sigma = NamelistParamDefinition(input_name='solute_sigma', datatype=<class 'float'>, required=False, shape=(1, 'ntyp'), allowed_values=None, version_added='7.1.0', version_removed=None)#

`dev_utils/gen_pwscf_input_data.py`#

Script for generating the input parameter enums for nexus/pwscf_input.py.

A more complete guide to using this script can be found in the Nexus documentation.

Designed to be run with uv, which will ensure the correct Python version and get all the required packages.

Requires the xmltodict and packaging packages.

To use, download the files labeled INPUT_PW.def from QE’s repository for every version you wish to support [1]. Append the version of QE that the file came from to the file, like so: INPUT_PW_7.6.0.def. Use the tool provided at q-e/dev-tools/helpdoc to transform the .def files into .xml, .txt, and .html files [2]. Then, add the newest version to the QE_DOC_VERSION_DATES variable in this script and comment out the unsupported versions. With all of the .xml files in the same directory, call this script with the path to the directory, ./gen_pwscf_input_data.py /path/to/xml_dir/.

It will automatically parse the files and overwrite the file in Nexus’s source at nexus/pwscf_input_defs.py.

Notes#

To get multiple versions of the INPUT_PW.def files, use the version switcher dropdown on the GitLab page, and look in the tags for each version you wish to use. The variable QE_DOC_VERSION_DATES also has links for each version already in it.

If you get an error about a variable $basedir not existing, you can replace the reference to it on line 186 in dev-tools/helpdoc.d/helpdoc.tcl with the absolute path to dev-tools, like so:

namespace eval schema { ::source [file join /path/to/q-e/dev-tools helpdoc.schema] }

Written by Brock Dyer, last updated on August 3, 2026.

References#

[1]

QEF/q-e/-/blob/develop/PW/Doc/INPUT_PW.def

[2]

QEF/q-e/-/blob/develop/dev-tools/README.helpdoc

dev_utils.gen_pwscf_input_data.get_total_dict(xml_dir: Path = PosixPath('xml_files'), *, save_json: bool = False) → dict[source]#

Take a directory of files labeled INPUT_PW_<version>.xml and parse them into dictionaries.

Needs the xmltodict package.

Bases: object

Base class for all namelist variables.

Attributes:

allowed_values
shape
version_added
version_removed

datatype: Literal['int', 'float', 'bool', 'str']#

required: bool#

shape: tuple | None = None#

allowed_values: tuple[str | bool | int | float] | None = None#

version_added: Version | None = None#

version_removed: Version | None = None#

class dev_utils.gen_pwscf_input_data.PWDef(input_data: dict, version: str | Version)[source]#

Bases: object

Class for parsing, comparing, and writing information about the namelists in INPUT_PW.def files.

Designed to work with the generated dict from get_total_dict.

Methods

`parse_namelist_dimension`(dimension_list)	Parse all of the namelist parameters with form `dimension`.
`parse_namelist_group`(group_list)	Parse all of the namelist parameters within a `group` and flatten them out into one dictionary.
`parse_namelist_multidimension`(...)	Parse all of the namelist parameters with form `multidimension`.
`parse_namelist_params`(input_data)	Automatically parse the namelists in the input data.
`parse_namelist_var`(var_list)	Parse all of the namelist parameters with form `var`.
`parse_namelist_vargroup`(vargroup_list)	Parse all of the namelist parameters with form `vargroup`.

read_version_json

f2p_datatype = {'CHARACTER': 'str', 'INTEGER': 'int', 'LOGICAL': 'bool', 'REAL': 'float'}#: Fortran to Python datatype mapping

static parse_namelist_params(input_data) → dict[str, dict[str, NamelistParamDefinition]][source]#

Automatically parse the namelists in the input data.

This function mostly serves to detect the form of the parameters, e.g. var, group, vargroup, dimension, and multidimension, then call up their respective parsing functions. It then collects all of the parsed parameters and organizes them into a dictionary with the top level keys being the namelist name, then the next level being the parameter form, which is then a dictionary of parameter names as keys and their definitions as instances of the NamelistParamDefinition dataclass.

Returns:

namelist_paramsdict[str, dict[str, dict[str, NamelistParamDefinition]]]

Dictionary of the form

namelist_params = {
    "CONTROL": {
        "var": {
            "calculation": NamelistParamDefinition(...),
            ...
        },
    },
    "SYSTEM": {
        "var": {
            "ibrav": NamelistParamDefinition(...),
            ...
        },
        "dimension": { ... },
        ...
    },
    ...
}

static parse_namelist_var(var_list: list[dict]) → dict[str, NamelistParamDefinition][source]#

Parse all of the namelist parameters with form var.

The output dictionary has their name as the keys and their definitions as the values.

static parse_namelist_dimension(dimension_list: list[dict]) → dict[str, NamelistParamDefinition][source]#

Parse all of the namelist parameters with form dimension.

The output dictionary has their name as the keys and their definitions as the values.

static parse_namelist_multidimension(multidimension_list: list[dict]) → dict[str, NamelistParamDefinition][source]#

Parse all of the namelist parameters with form multidimension.

The output dictionary has their name as the keys and their definitions as the values.

static parse_namelist_vargroup(vargroup_list: list[dict]) → dict[str, NamelistParamDefinition][source]#

Parse all of the namelist parameters with form vargroup.

The output dictionary has their name as the keys and their definitions as the values.

static parse_namelist_group(group_list: list[dict]) → dict[str, NamelistParamDefinition][source]#: Parse all of the namelist parameters within a group and flatten them out into one dictionary.

Important

This does not retain the identity of the group’s label.

static read_version_json(json_path: Path) → dict[source]#

dev_utils.gen_pwscf_input_data.get_version_info(input_dict: dict[Version, PWDef]) → dict[str, dict[str, NamelistParamDefinition]][source]#

dev_utils.gen_pwscf_input_data.write_namelist_param_enum(input_pw: dict[str, dict[str, NamelistParamDefinition]])[source]#

Quantum ESPRESSO Input#

pwscf_input.py#

pwscf_input_defs.py#

dev_utils/gen_pwscf_input_data.py#

Notes#

References#

`pwscf_input.py`#

`pwscf_input_defs.py`#

`dev_utils/gen_pwscf_input_data.py`#