schrodinger.application.matsci.qexsd.qespresso.converters module

Data format converters for Quantum Espresso

schrodinger.application.matsci.qexsd.qespresso.converters.conversion_maps_builder(template_map)

Build invariant and variant conversion maps from a template. The template is a multilevel dictionary that reproduce the structure of the input data. An entry maybe:

  1. a string with the list and the option names (eg: “CONTROL[calculation]”). In this case the entry is mapped to this value, without modifications.

  2. a tuple with three items: - list and option names (eg: ‘SYSTEM[Hubbard_U]’); - the function that has to be used to calculate the namelist option

    value from XML value;

    • the function that has to be used to calculate to calculate the XML value data from namelist entry.
  3. a list of tuples when the XML entry has to be used to calculate other namelist or card’s entries. Each tuple has the meaning of the previous case. The second and third elements may be None or empty if the template has another tuple with the same list and option names that indicate the transformation functions associated.

Parameters:template_map – Template dictionary
Returns:A couple of dictionaries, the first for invariant

parameter mappings, se second for multi-dependent or type transformations.

schrodinger.application.matsci.qexsd.qespresso.converters.to_fortran(value)

Translate a Python value to the equivalent literal representation for Fortran input.

Parameters:value
Returns:
class schrodinger.application.matsci.qexsd.qespresso.converters.RawInputConverter(invariant_map, variant_map, input_namelists=None, input_cards=None)

Bases: collections.abc.Container

A Fortran’s namelist builder.

target_pattern = re.compile('(\\w+)(?:\\[((?:\\w+)(?:%\\w+)*)\\]|)')

RE pattern to extract Fortran input’s namelist/card and name of a parameter

invariant_map = None

Map of parameters that are matched with one-to-one relation and which value is invariant from XML to QE Fortran input format.

variant_map = None

Map of parameters that require a type conversion or are multi related with other inputs.

input_namelists = None

Sequence of input namelists. Use keys of the maps if not provided.

set_path(path, tag, node_dict)

Insert values for a path.

Parameters:
  • path
  • tag
  • node_dict
Returns:

set_parameter(path, value)
add_kwarg(path, tag, node_dict)
get_qe_input()
clear_input()
class schrodinger.application.matsci.qexsd.qespresso.converters.PwInputConverter(**kwargs)

Bases: schrodinger.application.matsci.qexsd.qespresso.converters.RawInputConverter

Builds a Fortran’s namelist input for PWscf.

PW_TEMPLATE_MAP = {'atomic_constraints': ('CONSTRAINTS', <function get_atomic_constraints_card at 0x7fdaab24c048>, None), 'atomic_species': {'ntyp': 'SYSTEM[ntyp]', '_text': [('ATOMIC_SPECIES', <function get_atomic_species_card at 0x7fdaab2d1ea0>, None), ('SYSTEM[Hubbard_U]',), ('SYSTEM[Hubbard_J0]',), ('SYSTEM[Hubbard_alpha]',), ('SYSTEM[Hubbard_beta]',), ('SYSTEM[Hubbard_J]',), ('SYSTEM[starting_ns_eigenvalue]',), ('SYSTEM[starting_magnetization]', <function get_starting_magnetization at 0x7fdaab24c8c8>, None)]}, 'atomic_structure': {'nat': 'SYSTEM[nat]', '_text': [('SYSTEM[ibrav]', <function set_ibrav_to_zero at 0x7fdaab24ca60>, None), ('ATOMIC_POSITIONS', <function get_atomic_positions_cell_card at 0x7fdaab2d1f28>, None), ('CELL_PARAMETERS', <function get_cell_parameters_card at 0x7fdaab24c1e0>, None)], 'atomic_positions': [('ATOMIC_FORCES', <function get_atomic_forces_card at 0x7fdaab24c158>, None), ('CONSTRAINTS', <function get_atomic_constraints_card at 0x7fdaab24c048>, None)], 'crystal_positions': [('ATOMIC_FORCES', <function get_atomic_forces_card at 0x7fdaab24c158>, None), ('CONSTRAINTS', <function get_atomic_constraints_card at 0x7fdaab24c048>, None)]}, 'bands': {'nbnd': 'SYSTEM[nbnd]', 'smearing': {'_text': 'SYSTEM[smearing]', 'degauss': 'SYSTEM[degauss]'}, 'tot_charge': 'SYSTEM[tot_charge]', 'tot_magnetization': 'SYSTEM[tot_magnetization]', 'occupations': {'_text': 'SYSTEM[occupations]'}}, 'basis': {'gamma_only': ('K_POINTS', <function get_k_points_card at 0x7fdaab24c0d0>, None), 'ecutwfc': 'SYSTEM[ecutwfc]', 'ecutrho': 'SYSTEM[ecutrho]', 'fft_grid': {'nr1': 'SYSTEM[nr1]', 'nr2': 'SYSTEM[nr2]', 'nr3': 'SYSTEM[nr3]'}, 'fft_smooth': {'nr1': 'SYSTEM[nr1s]', 'nr2': 'SYSTEM[nr2s]', 'nr3': 'SYSTEM[nr3s]'}, 'fft_box': {'nr1': 'SYSTEM[nr1b]', 'nr2': 'SYSTEM[nr2b]', 'nr3': 'SYSTEM[nr3b]'}}, 'boundary_conditions': {'assume_isolated': 'SYSTEM[assume_isolated]', 'esm': {'bc': 'SYSTEM[esm_bc]', 'nfit': 'SYSTEM[esm_nfit]', 'w': 'SYSTEM[esm_w]', 'efield': 'SYSTEM[esm_efield]'}, 'fcp_opt': 'CONTROL[lfcpopt]', 'fcp_mu': 'SYSTEM[fcp_mu]'}, 'cell_control': {'cell_dynamics': 'CELL[cell_dynamics]', 'wmass': 'CELL[wmass]', 'cell_factor': 'CELL[cell_factor]', 'pressure': 'CELL[press]', 'free_cell': ('CELL_PARAMETERS', <function get_cell_parameters_card at 0x7fdaab24c1e0>, None), 'fix_volume': ('CELL[cell_dofree]', <function get_cell_dofree at 0x7fdaab24cd90>, None), 'fix_area': ('CELL[cell_dofree]', <function get_cell_dofree at 0x7fdaab24cd90>, None), 'fix_xy': ('CELL[cell_dofree]', <function get_cell_dofree at 0x7fdaab24cd90>, None), 'isotropic': ('CELL[cell_dofree]', <function get_cell_dofree at 0x7fdaab24cd90>, None)}, 'control_variables': {'title': 'CONTROL[title]', 'calculation': 'CONTROL[calculation]', 'restart_mode': 'CONTROL[restart_mode]', 'prefix': 'CONTROL[prefix]', 'pseudo_dir': 'CONTROL[pseudo_dir]', 'outdir': 'CONTROL[outdir]', 'stress': 'CONTROL[tstress]', 'forces': 'CONTROL[tprnfor]', 'wf_collect': 'CONTROL[wf_collect]', 'disk_io': 'CONTROL[disk_io]', 'max_seconds': 'CONTROL[max_seconds]', 'etot_conv_thr': 'CONTROL[etot_conv_thr]', 'forc_conv_thr': 'CONTROL[forc_conv_thr]', 'press_conv_thr': 'CELL[press_conv_thr]', 'verbosity': 'CONTROL[verbosity]', 'print_every': 'CONTROL[iprint]', 'nstep': 'CONTROL[nstep]'}, 'dft': {'functional': 'SYSTEM[input_dft]', 'hybrid': {'qpoint_grid': {'nqx1': 'SYSTEM[nqx1]', 'nqx2': 'SYSTEM[nqx2]', 'nqx3': 'SYSTEM[nqx3]'}, 'ecutfock': ('SYSTEM[ecutfock:]', <function Ha2Ry at 0x7fdaab24cea0>, None), 'exx_fraction': 'SYSTEM[exx_fraction]', 'screening_parameter': 'SYSTEM[screening_parameter]', 'exxdiv_treatment': 'SYSTEM[exxdiv_treatment]', 'x_gamma_extrapolation': 'SYSTEM[x_gamma_extrapolation]', 'ecutvcut': ('SYSTEM[ecutvcut]', <function Ha2Ry at 0x7fdaab24cea0>, None)}, 'dftU': {'lda_plus_u_kind': 'SYSTEM[lda_plus_u_kind]', 'Hubbard_U': {'_text': [('SYSTEM[Hubbard_U]', <function get_specie_related_values at 0x7fdaab24c840>, None), ('SYSTEM[lda_plus_U]', <function set_lda_plus_u_flag at 0x7fdaab250048>, None)]}, 'Hubbard_J0': {'_text': ('SYSTEM[Hubbard_J0]', <function get_specie_related_values at 0x7fdaab24c840>, None)}, 'Hubbard_alpha': {'_text': ('SYSTEM[Hubbard_alpha]', <function get_specie_related_values at 0x7fdaab24c840>, None)}, 'Hubbard_beta': {'_text': ('SYSTEM[Hubbard_beta]', <function get_specie_related_values at 0x7fdaab24c840>, None)}, 'Hubbard_J': {'_text': ('SYSTEM[Hubbard_J]', <function get_specie_related_values at 0x7fdaab24c840>, None)}, 'starting_ns': {'_text': ('SYSTEM[starting_ns_eigenvalue]', <function get_specie_related_values at 0x7fdaab24c840>, None)}, 'U_projection_type': 'SYSTEM[U_projection_type]'}, 'vdW': {'vdw_corr': 'SYSTEM[vdw_corr]', 'london_s6': 'SYSTEM[london_s6]', 'ts_vdw_econv_thr': 'SYSTEM[ts_vdw_econv_thr]', 'ts_vdw_isolated': 'SYSTEM[ts_vdw_isolated]', 'london_rcut': 'SYSTEM[london_rcut]', 'xdm_a1': 'SYSTEM[xdm_a1]', 'xdm_a2': 'SYSTEM[xdm_a2]', 'london_c6': {'_text': ('SYSTEM[london_c6]', <function get_specie_related_values at 0x7fdaab24c840>, None)}}}, 'ekin_functional': {'ecfixed': 'SYSTEM[ecfixed]', 'qcutz': 'SYSTEM[qcutz]', 'q2sigma': 'SYSTEM[q2sigma]'}, 'electric_field': {'electric_potential': [('CONTROL[tefield]', <function get_electric_potential_related at 0x7fdaab24cc80>), ('CONTROL[lelfield]', <function get_electric_potential_related at 0x7fdaab24cc80>), ('CONTROL[lberry]', <function get_electric_potential_related at 0x7fdaab24cc80>), ('SYSTEM[eamp]', <function get_system_eamp at 0x7fdaab24cae8>), ('ELECTRONS[efield]', <function get_electrons_efield at 0x7fdaab24cb70>), ('SYSTEM[edir]', <function get_system_edir at 0x7fdaab24cbf8>), ('CONTROL[gdir]', <function get_control_gdir at 0x7fdaab24cd08>)], 'dipole_correction': 'CONTROL[dipfield]', 'electric_field_direction': [('SYSTEM[edir]', <function get_system_edir at 0x7fdaab24cbf8>), ('CONTROL[gdir]', <function get_control_gdir at 0x7fdaab24cd08>)], 'potential_max_position': 'SYSTEM[emaxpos]', 'potential_decrease_width': 'SYSTEM[eopreg]', 'electric_field_amplitude': [('SYSTEM[eamp]', <function get_system_eamp at 0x7fdaab24cae8>), ('ELECTRONS[efield]', <function get_electrons_efield at 0x7fdaab24cb70>)], 'electric_field_vector': 'ELECTRONS[efield_cart]', 'nk_per_string': 'CONTROL[nppstr]', 'n_berry_cycles': 'CONTROL[nberrycyc]'}, 'electron_control': {'diagonalization': 'ELECTRONS[diagonalization]', 'mixing_mode': 'ELECTRONS[mixing_mode]', 'mixing_beta': 'ELECTRONS[mixing_beta]', 'conv_thr': 'ELECTRONS[conv_thr]', 'mixing_ndim': 'ELECTRONS[mixing_ndim]', 'max_nstep': 'ELECTRONS[electron_maxstep]', 'real_space_q': 'ELECTRONS[tqr]', 'tq_smoothing': 'ELECTRONS[tq_smoothing]', 'tbeta_smoothing': 'ELECTRONS[tbeta_smoothing]', 'diago_thr_init': 'ELECTRONS[diago_thr_init]', 'diago_full_acc': 'ELECTRONS[diago_full_acc]', 'diago_cg_maxiter': 'ELECTRONS[diago_cg_maxiter]'}, 'external_atomic_forces': ('ATOMIC_FORCES', <function get_atomic_forces_card at 0x7fdaab24c158>, None), 'free_positions': {'_text': ('ATOMIC_POSITIONS', <function get_atomic_positions_cell_card at 0x7fdaab2d1f28>, None)}, 'ion_control': {'ion_dynamics': 'IONS[ion_dynamics]', 'upscale': 'IONS[upscale]', 'remove_rigid_rot': 'IONS[remove_rigid_rot]', 'refold_pos': 'IONS[refold_pos]', 'bfgs': {'trust_radius_min': 'IONS[trust_radius_min]', 'trust_radius_max': 'IONS[trust_radius_max]', 'trust_radius_init': 'IONS[trust_radius_ini]', 'w1': 'IONS[w_1]', 'w2': 'IONS[w_2]', 'ndim': 'IONS[bfgs_ndim]'}, 'md': {'pot_extrapolation': 'IONS[pot_extrapolation]', 'wfc_extrapolation': 'IONS[wfc_extrapolation]', 'ion_temperature': 'IONS[ion_temperature]', 'timestep': 'CONTROL[dt]', 'tempw': 'IONS[tempw]', 'tolp': 'IONS[tolp]', 'deltaT': 'IONS[delta_t]', 'nraise': 'IONS[nraise]'}}, 'k_points_IBZ': ('K_POINTS', <function get_k_points_card at 0x7fdaab24c0d0>, None), 'spin': {'lsda': ('SYSTEM[nspin]', <function get_system_nspin at 0x7fdaab24c9d8>, None), 'noncolin': [('SYSTEM[nspin]', <function get_system_nspin at 0x7fdaab24c9d8>, None), 'SYSTEM[noncolin]'], 'spinorbit': 'SYSTEM[lspinorb]'}, 'spin_constraints': {'spin_constraints': 'SYSTEM[constrained_magnetization]', 'lagrange_multiplier': 'SYSTEM[lambda]', 'target_magnetization': 'SYSTEM[fixed_magnetization]'}, 'symmetry_flags': {'nosym': 'SYSTEM[nosym]', 'nosym_evc': 'SYSTEM[nosym_evc]', 'noinv': 'SYSTEM[noinv]', 'no_t_rev': 'SYSTEM[no_t_rev]', 'force_symmorphic': 'SYSTEM[force_symmorphic]', 'use_all_frac': 'SYSTEM[use_all_frac]'}}
clear_input()
class schrodinger.application.matsci.qexsd.qespresso.converters.PhononInputConverter(**kwargs)

Bases: schrodinger.application.matsci.qexsd.qespresso.converters.RawInputConverter

Convert to/from Fortran input for Phonon.

PHONON_TEMPLATE_MAP = {'control_diel': {'lrpa': 'INPUTPH[lrpa]', 'lnoloc': 'INPUTPH[lnoloc]'}, 'control_job': {'recover': 'INPUTPH[recover]', 'max_seconds': 'INPUTPH[max_seconds]'}, 'control_ph': {'ldisp': ['INPUTPH[ldisp]', ('qPointsSpecs', <function get_qpoints_card at 0x7fdaab24c268>, None)], 'epsil': 'INPUTPH[epsil]', 'trans': 'INPUTPH[trans]', 'zeu': 'INPUTPH[zeu]', 'zue': 'INPUTPH[zue]', 'elop': 'INPUTPH[elop]', 'fpol': 'INPUTPH[fpol]', 'lraman': 'INPUTPH[lraman]', 'search_sym': 'INPUTPH[search_sym]'}, 'control_qplot': {'qplot': [('qPointsSpecs', <function get_qpoints_card at 0x7fdaab24c268>, None), 'INPUTPH[qplot]'], 'q2d': 'INPUTPH[q2d]', 'q_in_band_form': 'INPUTPH[q_in_band_form]'}, 'electron_phonon_options': {'electron_phonon': 'INPUTPH[electron_phonon]', 'dvscf_star': {'open': 'INPUTPH[dvscf_star%open]', 'dir': 'INPUTPH[dvscf_star%dir]', 'ext': 'INPUTPH[dvscf_star%ext]', 'basis': 'INPUTPH[dvscf_star%basis]', 'pat': 'INPUTPH[dvscf_star%pat]'}, 'drho_star': {'open': 'INPUTPH[drho_star%open]', 'dir': 'INPUTPH[drho_star%dir]', 'ext': 'INPUTPH[drho_star%ext]', 'basis': 'INPUTPH[drho_star%basis]', 'pat': 'INPUTPH[drho_star%pat]'}}, 'files': {'prefix': 'INPUTPH[prefix]', 'outdir': 'INPUTPH[outdir]', 'fildyn': 'INPUTPH[fildyn]', 'fildrho': 'INPUTPH[fildrho]', 'fildvscf': 'INPUTPH[fildvscf]', 'lqdir': 'INPUTPH[lqdir]'}, 'irr_repr': {'start_q': 'INPUTPH[start_q]', 'last_q': 'INPUTPH[last_q]', 'start_irr': 'INPUTPH[start_irr]', 'last_irr': 'INPUTPH[last_irr]', 'nat_todo': 'INPUTPH[nat_todo]', 'modenum': 'INPUTPH[modenum]', 'only_init': 'INPUTPH[only_init]', 'ldiag': 'INPUTPH[ldiag]'}, 'lraman_options': {'eth_rps': 'INPUTPH[eth_rps]', 'eth_ns': 'INPUTPH[eth_ns]', 'dek': 'INPUTPH[dek]'}, 'miscellanea': {'amass': {'_text': ('INPUTPH[amass]', <function setOneAmassLine at 0x7fdaab24cf28>, None)}, 'verbosity': 'INPUTPH[verbosity]', 'reduce_io': 'INPUTPH[reduce_io]', 'low_directory_check': 'INPUTPH[low_directory_check]', 'nogg': 'INPUTPH[nogg]', 'nscf_MPgrid': {'nk1': 'INPUTPH[nk1]', 'nk2': 'INPUTPH[nk2]', 'nk3': 'INPUTPH[nk3]', 'k1': 'INPUTPH[k1]', 'k2': 'INPUTPH[k2]', 'k3': 'INPUTPH[k3]'}}, 'q_points': {'grid': {'nq1': 'INPUTPH[nq1]', 'nq2': 'INPUTPH[nq2]', 'nq3': 'INPUTPH[nq3]'}, 'q_points_list': ('qPointsSpecs', <function get_qpoints_card at 0x7fdaab24c268>, None), 'nqs': ('qPointsSpecs', <function get_qpoints_card at 0x7fdaab24c268>, None)}, 'scf_ph': {'tr2_ph': 'INPUTPH[tr2_ph]', 'niter_ph': 'INPUTPH[niter_ph]', 'alpha_mix': 'INPUTPH[alpha_mix]', 'nmix_ph': 'INPUTPH[nmix_ph]'}, 'xq': ('qPointsSpecs', <function get_qpoints_card at 0x7fdaab24c268>, None)}
class schrodinger.application.matsci.qexsd.qespresso.converters.NebInputConverter(**kwargs)

Bases: schrodinger.application.matsci.qexsd.qespresso.converters.RawInputConverter

Convert to/from Fortran input for Phonon.

NEB_TEMPLATE_MAP = {'path': {'restartMode': 'PATH[restart_mode]', 'stringMethod': 'PATH[string_method]', 'pathNstep': 'PATH[nstep_path]', 'numOfImages': 'PATH[num_of_images]', 'optimizationScheme': 'PATH[opt_scheme]', 'optimizationStepLength': 'PATH[ds]', 'elasticConstMax': 'PATH[k_max]', 'elasticConstMin': 'PATH[k_min]', 'pathThreshold': 'PATH[path_thr]', 'endImagesOptimizationFlag': 'PATH[first_last_opt]', 'temperature': 'PATH[temp_req]', 'climbingImage': ['PATH[CI_scheme]', ('CLIMBING_IMAGES', <function get_climbing_images at 0x7fdaab24c2f0>, None)], 'useMassesFlag': 'PATH[use_masses]', 'useFreezingFlag': 'PATH[use_freezing]', 'constantBiasFlag': 'PATH[lfcpopt]', 'targetFermiEnergy': 'PATH[fcp_mu]', 'totChargeFirst': 'PATH[fcp_tot_charge_first]', 'totChargeLast': 'PATH[fcp_tot_charge_last]', 'climbingImageIndex': ('CLIMBING_IMAGES', <function get_climbing_images at 0x7fdaab24c2f0>, None)}}
get_qe_input()

Overrides method in RawInputConverter because few lines in between the namelists are requested for the NEB input. :return: a string containing the text input for NEB calculations

class schrodinger.application.matsci.qexsd.qespresso.converters.TdInputConverter(**kwargs)

Bases: schrodinger.application.matsci.qexsd.qespresso.converters.RawInputConverter

converts qes_lr schema to fortran input for turbo_lanczos, turbo_davidson and turbo_eels

TD_TEMPLATE_MAP = {'lr_control': {'itermax': 'lr_control[itermax]', 'n_pol': 'lr_control[n_ipol]', 'ipol': 'lr_control[ipol]', 'ltammd': ('lr_control[ltammd]', <function set_boolean_flag at 0x7fdaab2500d0>, None), 'lrpa': ('lr_control[lrpa]', <function set_boolean_flag at 0x7fdaab2500d0>, None), 'charge_response': ('lr_control[charge_response]', <function set_boolean_flag at 0x7fdaab2500d0>, None), 'tqr': ('lr_control[tqr]', <function set_boolean_flag at 0x7fdaab2500d0>, None), 'auto_rs': ('lr_control[auto_rs]', <function set_boolean_flag at 0x7fdaab2500d0>, None), 'no_hxc': ('lr_control[no_hxc]', <function set_boolean_flag at 0x7fdaab2500d0>, None), 'lproject': ('lr_control[lproject]', <function set_boolean_flag at 0x7fdaab2500d0>, None), 'scissor': 'lr_control[scissor]', 'ecutfock': 'lr_control[ecutfock]', 'pseudo_hermitian': ('lr_control[pseudo_hermitian]', <function set_boolean_flag at 0x7fdaab2500d0>, None), 'd0psi_rs': ('lr_control[d0psi_rs]', <function set_boolean_flag at 0x7fdaab2500d0>, None), 'lshift_d0psi': ('lr_control[d0psi_rs]', <function set_boolean_flag at 0x7fdaab2500d0>, None), 'q1': 'lr_control[q1]', 'q2': 'lr_control[q2]', 'q3': 'lr_control[q3]', 'eels_approx': 'lr_control[approximation]'}, 'lr_davidson': {'num_eignv': 'lr_dav[num_eign]', 'num_init': 'lr_dav[num_init]', 'num_basis_max': 'lr_dav[num_basis_max]', 'res_conv_thr': 'lr_dav[res_conv_thr]', 'precondition': ('lr_dav[precondition]', <function set_boolean_flag at 0x7fdaab2500d0>, None), 'reference': 'lr_dav[reference]', 'single_pole': ('lr_dav[single_pole]', <function set_boolean_flag at 0x7fdaab2500d0>, None), 'sort_contr': ('lr_dav[sort_contr', <function set_boolean_flag at 0x7fdaab2500d0>, None), 'diag_of_h': ('lr_dav[diag_of_h]', <function set_boolean_flag at 0x7fdaab2500d0>, None), 'close_pre': ('lr_dav[close_pre]', <function set_boolean_flag at 0x7fdaab2500d0>, None), 'broadening': 'lr_dav[broadening]', 'print_spectrum': ('lr_dav[print_spectrum]', <function set_boolean_flag at 0x7fdaab2500d0>, None), 'start': 'lr_dav[start]', 'finish': 'lr_dav[finish]', 'step': 'lr_dav[step]', 'if_checkorth': ('lr_dav[if_checkorth]', <function set_boolean_flag at 0x7fdaab2500d0>, None), 'if_random_init': ('lr_dav[if_random_init]', <function set_boolean_flag at 0x7fdaab2500d0>, None), 'if_check_her': ('lr_dav[if_check_her]', <function set_boolean_flag at 0x7fdaab2500d0>, None), 'p_nbnd_occ': 'lr_dav[p_nbnd_occ]', 'p_nbnd_virt': 'lr_dav[p_nbnd_virt]', 'poor_of_ram': ('lr_dav[poor_of_ram]', <function set_boolean_flag at 0x7fdaab2500d0>, None), 'max_iter': 'lr_dav[max_iter]', 'ecutfock': 'lr_dav[ecutfock]', 'conv_assistant': ('lr_dav[conv_assistant]', <function set_boolean_flag at 0x7fdaab2500d0>, None), 'if_dft_spectrum': ('lr_dav[if_dft_spectrum]', <function set_boolean_flag at 0x7fdaab2500d0>, None), 'no_hxc': ('lr_dav[no_hxc]', <function set_boolean_flag at 0x7fdaab2500d0>, None), 'd0psi_rs': ('lr_dav[d0psi_rs]', <function set_boolean_flag at 0x7fdaab2500d0>, None), 'lshift_d0psi': ('lr_dav[lshift_d0psi]', <function set_boolean_flag at 0x7fdaab2500d0>, None), 'lplot_drho': ('lr_dav[lplot_drho]', <function set_boolean_flag at 0x7fdaab2500d0>, None), 'vccouple_shift': 'lr_dav[vccouple_shift]', 'ltammd': ('lr_dav[ltammd]', <function set_boolean_flag at 0x7fdaab2500d0>, None)}, 'lr_input': {'restart': ('lr_input[restart]', <function set_boolean_flag at 0x7fdaab2500d0>, None), 'restart_step': 'lr_input[restart_step]', 'verbosity': 'lr_input[lr_verbosity]', 'disk_io': 'lr_input[disk_io]', 'prefix': 'lr_input[prefix]', 'wfcdir': 'lr_input[wfcdir]', 'outdir': 'lr_input[outdir]', 'max_seconds': 'lr_input[max_seconds'}, 'lr_post': {'omeg': 'lr_post[omeg]', 'beta_z_gamma_prefix': 'lr_post[beta_z_gamma_prefix]', 'w_T_npol': 'lr_post[w_T_npol]', 'plot_type': 'lr_post[plot_type]', 'epsil': 'lr_post[epsil]', 'iter_maxinit': 'lr_post[iter_maxinit]', 'sum_rule': ('lr_post[sum_rule]', <function set_boolean_flag at 0x7fdaab2500d0>, None)}, 'whatTD': ('cache[what]', <function set_what_td_calculation at 0x7fdaab250158>, None)}
get_qe_input()

overrides get_qe_input calling super get_qe_input with use_defaults set to False. :param use_defaults: :return: the input as obtained from its input builder

class schrodinger.application.matsci.qexsd.qespresso.converters.TD_spctInConverter(**kwargs)

Bases: schrodinger.application.matsci.qexsd.qespresso.converters.RawInputConverter

converts the xml input file described by qes_spectrum scheme in namelist input for turbo_spectrum post-processing tool

SPEC_TEMPLACE_MAP = {'eels': ('lr_input[eels]', <function set_boolean_flag at 0x7fdaab2500d0>, None), 'eign_file': 'lr_input[eign_file]', 'end': 'lr_input[end]', 'epsil': 'lr_input[epsil]', 'extrapolation': 'lr_input[extrapolation]', 'increment': 'lr_input[increment]', 'ipol': 'lr_input[ipol]', 'itermax': 'lr_input[itermax]', 'itermax0': 'lr_input[itermax0]', 'itermax_actual': 'lr_input[itermax_actual]', 'outdir': 'lr_input[outdir]', 'prefix': 'lr_input[prefix]', 'start': 'lr_input[start]', 'sym_op': 'lr_input[sym_op]', 'td': 'lr_input[td]', 'units': 'lr_input[units]', 'verbosity': 'lr_input[verbosity]'}