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

__init__(invariant_map, variant_map, input_namelists=None, input_cards=None)

Initialize self. See help(type(self)) for accurate signature.

invariant_map

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

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

input_namelists

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

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

Initialize self. See help(type(self)) for accurate signature.

clear_input()
__contains__(path)
add_kwarg(path, tag, node_dict)
get_qe_input()
set_parameter(path, value)
set_path(path, tag, node_dict)

Insert values for a path.

Parameters
  • path

  • tag

  • node_dict

Returns

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

Initialize self. See help(type(self)) for accurate signature.

__contains__(path)
add_kwarg(path, tag, node_dict)
clear_input()
get_qe_input()
set_parameter(path, value)
set_path(path, tag, node_dict)

Insert values for a path.

Parameters
  • path

  • tag

  • node_dict

Returns

target_pattern = re.compile('(\\w+)(?:\\[((?:\\w+)(?:%\\w+)*)\\]|)')
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': {'climbingImage': ['PATH[CI_scheme]', ('CLIMBING_IMAGES', <function get_climbing_images>, None)], 'climbingImageIndex': ('CLIMBING_IMAGES', <function get_climbing_images>, None), 'constantBiasFlag': 'PATH[lfcpopt]', 'elasticConstMax': 'PATH[k_max]', 'elasticConstMin': 'PATH[k_min]', 'endImagesOptimizationFlag': 'PATH[first_last_opt]', 'minimumImageFlag': 'PATH[minimum_image]', 'numOfImages': 'PATH[num_of_images]', 'optimizationScheme': 'PATH[opt_scheme]', 'optimizationStepLength': 'PATH[ds]', 'pathNstep': 'PATH[nstep_path]', 'pathThreshold': 'PATH[path_thr]', 'restart_mode': 'PATH[restart_mode]', 'stringMethod': 'PATH[string_method]', 'targetFermiEnergy': 'PATH[fcp_mu]', 'temperature': 'PATH[temp_req]', 'totChargeFirst': 'PATH[fcp_tot_charge_first]', 'totChargeLast': 'PATH[fcp_tot_charge_last]', 'useFreezingFlag': 'PATH[use_freezing]', 'useMassesFlag': 'PATH[use_masses]'}}
__init__(**kwargs)

Initialize self. See help(type(self)) for accurate signature.

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

__contains__(path)
add_kwarg(path, tag, node_dict)
clear_input()
set_parameter(path, value)
set_path(path, tag, node_dict)

Insert values for a path.

Parameters
  • path

  • tag

  • node_dict

Returns

target_pattern = re.compile('(\\w+)(?:\\[((?:\\w+)(?:%\\w+)*)\\]|)')
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': {'auto_rs': ('lr_control[auto_rs]', <function set_boolean_flag>, None), 'charge_response': ('lr_control[charge_response]', <function set_boolean_flag>, None), 'd0psi_rs': ('lr_control[d0psi_rs]', <function set_boolean_flag>, None), 'ecutfock': 'lr_control[ecutfock]', 'eels_approx': 'lr_control[approximation]', 'ipol': 'lr_control[ipol]', 'itermax': 'lr_control[itermax]', 'lproject': ('lr_control[lproject]', <function set_boolean_flag>, None), 'lrpa': ('lr_control[lrpa]', <function set_boolean_flag>, None), 'lshift_d0psi': ('lr_control[d0psi_rs]', <function set_boolean_flag>, None), 'ltammd': ('lr_control[ltammd]', <function set_boolean_flag>, None), 'n_pol': 'lr_control[n_ipol]', 'no_hxc': ('lr_control[no_hxc]', <function set_boolean_flag>, None), 'pseudo_hermitian': ('lr_control[pseudo_hermitian]', <function set_boolean_flag>, None), 'q1': 'lr_control[q1]', 'q2': 'lr_control[q2]', 'q3': 'lr_control[q3]', 'scissor': 'lr_control[scissor]', 'tqr': ('lr_control[tqr]', <function set_boolean_flag>, None)}, 'lr_davidson': {'broadening': 'lr_dav[broadening]', 'close_pre': ('lr_dav[close_pre]', <function set_boolean_flag>, None), 'conv_assistant': ('lr_dav[conv_assistant]', <function set_boolean_flag>, None), 'd0psi_rs': ('lr_dav[d0psi_rs]', <function set_boolean_flag>, None), 'diag_of_h': ('lr_dav[diag_of_h]', <function set_boolean_flag>, None), 'ecutfock': 'lr_dav[ecutfock]', 'finish': 'lr_dav[finish]', 'if_check_her': ('lr_dav[if_check_her]', <function set_boolean_flag>, None), 'if_checkorth': ('lr_dav[if_checkorth]', <function set_boolean_flag>, None), 'if_dft_spectrum': ('lr_dav[if_dft_spectrum]', <function set_boolean_flag>, None), 'if_random_init': ('lr_dav[if_random_init]', <function set_boolean_flag>, None), 'lplot_drho': ('lr_dav[lplot_drho]', <function set_boolean_flag>, None), 'lshift_d0psi': ('lr_dav[lshift_d0psi]', <function set_boolean_flag>, None), 'ltammd': ('lr_dav[ltammd]', <function set_boolean_flag>, None), 'max_iter': 'lr_dav[max_iter]', 'no_hxc': ('lr_dav[no_hxc]', <function set_boolean_flag>, None), 'num_basis_max': 'lr_dav[num_basis_max]', 'num_eignv': 'lr_dav[num_eign]', 'num_init': 'lr_dav[num_init]', '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>, None), 'precondition': ('lr_dav[precondition]', <function set_boolean_flag>, None), 'print_spectrum': ('lr_dav[print_spectrum]', <function set_boolean_flag>, None), 'reference': 'lr_dav[reference]', 'res_conv_thr': 'lr_dav[res_conv_thr]', 'single_pole': ('lr_dav[single_pole]', <function set_boolean_flag>, None), 'sort_contr': ('lr_dav[sort_contr', <function set_boolean_flag>, None), 'start': 'lr_dav[start]', 'step': 'lr_dav[step]', 'vccouple_shift': 'lr_dav[vccouple_shift]'}, 'lr_input': {'disk_io': 'lr_input[disk_io]', 'max_seconds': 'lr_input[max_seconds', 'outdir': 'lr_input[outdir]', 'prefix': 'lr_input[prefix]', 'restart': ('lr_input[restart]', <function set_boolean_flag>, None), 'restart_step': 'lr_input[restart_step]', 'verbosity': 'lr_input[lr_verbosity]', 'wfcdir': 'lr_input[wfcdir]'}, 'lr_post': {'beta_z_gamma_prefix': 'lr_post[beta_z_gamma_prefix]', 'epsil': 'lr_post[epsil]', 'iter_maxinit': 'lr_post[iter_maxinit]', 'omeg': 'lr_post[omeg]', 'plot_type': 'lr_post[plot_type]', 'sum_rule': ('lr_post[sum_rule]', <function set_boolean_flag>, None), 'w_T_npol': 'lr_post[w_T_npol]'}, 'whatTD': ('cache[what]', <function set_what_td_calculation>, None)}
__contains__(path)
__init__(**kwargs)

Initialize self. See help(type(self)) for accurate signature.

add_kwarg(path, tag, node_dict)
clear_input()
set_parameter(path, value)
set_path(path, tag, node_dict)

Insert values for a path.

Parameters
  • path

  • tag

  • node_dict

Returns

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

__contains__(path)
add_kwarg(path, tag, node_dict)
clear_input()
get_qe_input()
set_parameter(path, value)
set_path(path, tag, node_dict)

Insert values for a path.

Parameters
  • path

  • tag

  • node_dict

Returns

target_pattern = re.compile('(\\w+)(?:\\[((?:\\w+)(?:%\\w+)*)\\]|)')
SPEC_TEMPLACE_MAP = {'eels': ('lr_input[eels]', <function set_boolean_flag>, 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]'}
__init__(**kwargs)

Initialize self. See help(type(self)) for accurate signature.