VASP Input

Support I/O, generation, and manipulation of VASP input files.

VaspInput collects the files for a VASP calculation, while generate_vasp_input and generate_poscar provide user-facing input generation. Keyword files share parsing and writing through VKeywordFile; strictly formatted files derive from VFormattedFile.

nexus.vasp_input.remove_comment(sval)

nexus.vasp_input.expand_array(sval)

nexus.vasp_input.read_int(sval)

nexus.vasp_input.read_real(sval)

nexus.vasp_input.read_bool(sval)

nexus.vasp_input.read_string(sval)

nexus.vasp_input.read_int_array(sval)

nexus.vasp_input.read_real_array(sval)

nexus.vasp_input.read_bool_array(sval)

nexus.vasp_input.write_int(v)

nexus.vasp_input.write_real(v)

nexus.vasp_input.write_bool(v)

nexus.vasp_input.write_string(v)

nexus.vasp_input.equality(a, b)

nexus.vasp_input.render_bool(v)

nexus.vasp_input.write_array(arr, same=<function equality>, render=<class 'str'>, max_repeat=3)

nexus.vasp_input.write_int_array(a)

nexus.vasp_input.write_real_array(a)

nexus.vasp_input.write_bool_array(a)

nexus.vasp_input.assign_bool(v)

nexus.vasp_input.assign_int(v)

nexus.vasp_input.assign_string(v)

nexus.vasp_input.assign_int_array(a)

nexus.vasp_input.assign_real_array(a)

nexus.vasp_input.assign_bool_array(a)

nexus.vasp_input.vasp_to_nexus_elem(elem, elem_count)

nexus.vasp_input.mixed_type_matches(value, value_type)

nexus.vasp_input.assign_mixed(value, *, types)

nexus.vasp_input.read_mixed(sval, *, types)

nexus.vasp_input.write_mixed(value, *, types)

class nexus.vasp_input.Vobj

Bases: DevBaseNexus

Base class for VASP input objects.

Methods

copy()
save([filepath])

clear
error
get_path
items
keys
load
nxs_print
update
values
warn

get_path(filepath)

class nexus.vasp_input.VFile(filepath=None)

Bases: Vobj

Base class for VASP input files.

Methods

copy()
save([filepath])

clear
error
get_path
items
keys
load
nxs_print
preprocess_multiline_strings
read
read_text
remove_comment
update
values
warn
write
write_text

read(filepath)

write(filepath=None)

read_text(text, filepath='')

write_text(filepath='')

remove_comment(line)

preprocess_multiline_strings(text)

class nexus.vasp_input.VKeywordFile(filepath=None)

Bases: VFile

Base class for keyword-based VASP files.

Attributes:

keyword_classification

Methods

copy()
save([filepath])

assign
assign_block_construct
block_field_type
block_schema
class_init
clear
error
extract_block_constructs
get_path
is_block_name
items
keys
load
nxs_print
preprocess_multiline_strings
read
read_block_construct
read_text
remove_comment
update
values
warn
write
write_block_construct
write_text

kw_scalars = ('ints', 'reals', 'bools', 'strings')

kw_arrays = ('int_arrays', 'real_arrays', 'bool_arrays')

kw_fields = ('ints', 'reals', 'bools', 'strings', 'int_arrays', 'real_arrays', 'bool_arrays', 'keywords', 'unsupported')

keyword_classification = None

mixed_types = mappingproxy({})

block_constructs = mappingproxy({})

classmethod class_init()

classmethod block_schema(name)

classmethod is_block_name(name)

extract_block_constructs(text)

block_field_type(block_name, field, schema)

read_block_construct(name, text, multiline_values)

assign_block_construct(name, value)

write_block_construct(name, value)

read_text(text, filepath='')

write_text(filepath='')

assign(**values)

class nexus.vasp_input.VFormattedFile(filepath=None)

Bases: VFile

Base class for structured VASP files.

Methods

copy()
save([filepath])

clear
error
get_path
is_empty
items
join
keys
load
nxs_print
preprocess_multiline_strings
read
read_lines
read_text
remove_comment
update
values
warn
write
write_text

read_lines(text, *, remove_empty=False)

join(lines, first_line, last_line)

is_empty(lines, start=None, end=None)

class nexus.vasp_input.Incar(filepath=None)

Bases: VKeywordFile

Represent a VASP INCAR file.

Methods

copy()
save([filepath])

assign
assign_block_construct
block_field_type
block_schema
class_init
clear
error
extract_block_constructs
get_path
is_block_name
items
keys
load
nxs_print
preprocess_multiline_strings
read
read_block_construct
read_text
remove_comment
update
values
warn
write
write_block_construct
write_text

unsupported = frozenset({})

broken_docs = frozenset({'dmft_basis'})

ints = frozenset({'antires', 'ch_nedos', 'cll', 'cln', 'clnt', 'drotmax', 'efermi_nedos', 'elmin', 'elph_fermi_nedos', 'elph_ismear', 'elph_lr', 'elph_nbands', 'elph_selfen_band_start_kp', 'elph_selfen_band_stop_kp', 'elph_selfen_nw', 'elph_transport_driver', 'elph_transport_nedos', 'elph_transport_nedos_plot', 'elph_wf_comm_opt', 'exxoep', 'findiff', 'fmp_direction', 'fmp_period', 'fmp_snumber', 'fmp_swapnum', 'fnmin', 'fockcorr', 'hflmax', 'hflmaxf', 'hills_bin', 'i_constrained_m', 'ialgo', 'iall_in_one', 'ibrion', 'ibse', 'ichain', 'icharg', 'ichibare', 'icorelevel', 'idipol', 'iepsilon', 'ifc_asr', 'ifc_lr', 'igpar', 'ilbfgsmem', 'images', 'imix', 'inimix', 'iniwav', 'inmrprint', 'iopt', 'ipead', 'irc_direction', 'irc_stop', 'isearch', 'isif', 'ismear', 'ispin', 'istart', 'isym', 'ivdw', 'ivdw_nl', 'iwavpr', 'kblock', 'kpar', 'kpoints_opt_mode', 'kpoints_opt_nkbatch', 'ldauprint', 'ldautype', 'libmbd_n_omega_grid', 'lmaxfock', 'lmaxfockae', 'lmaxfockmp2', 'lmaxmix', 'lmaxmp2', 'lmaxpaw', 'lmaxtau', 'lorbit', 'maxmem', 'maxmix', 'mdalgo', 'mixpre', 'ml_calgo', 'ml_desc_type', 'ml_estblock', 'ml_ff_icouple_mb', 'ml_ff_ireg_mb', 'ml_ff_istart', 'ml_ff_lmax2_mb', 'ml_ff_mrb1_mb', 'ml_ff_mrb2_mb', 'ml_ff_natom_coupled_mb', 'ml_iafilt2', 'ml_ialgo_linreg', 'ml_icriteria', 'ml_ireg', 'ml_iscale_toten', 'ml_istart', 'ml_iweight', 'ml_lmax2', 'ml_mb', 'ml_mb_min', 'ml_mconf', 'ml_mconf_new', 'ml_mhis', 'ml_mopot_nm', 'ml_mrb1', 'ml_mrb2', 'ml_natom_coupled', 'ml_ncshmem', 'ml_nhyp', 'ml_nmdint', 'ml_nrank_sparsdes', 'ml_outblock', 'ml_output_mode', 'ml_srpot_n0', 'naturalo', 'nbands', 'nbands_wave', 'nbandsexact', 'nbandsgw', 'nbandso', 'nbandsv', 'nblk', 'nblock', 'nblock_fock', 'nbmod', 'nbseblocko', 'nbseblockv', 'nbseeig', 'ncore', 'ncore_in_image1', 'ncshmem', 'nedos', 'nelm', 'nelmall', 'nelmdl', 'nelmgw', 'nelmin', 'nfree', 'ngx', 'ngxf', 'ngy', 'ngyf', 'ngz', 'ngzf', 'nhc_nchains', 'nhc_nrespa', 'nhc_ns', 'nkred', 'nkredx', 'nkredy', 'nkredz', 'nmaxfockae', 'nomega', 'nomega_dump', 'nomegapar', 'nomegar', 'npaco', 'npar', 'nppstr', 'nrmm', 'nsim', 'nstorb', 'nsw', 'ntaupar', 'ntemper', 'num_wann', 'nwrite', 'phon_dos', 'phon_nedos', 'phon_nstruct', 'phon_ntlist', 'phon_nwrite', 'plevel', 'proutine', 'pyamff_maxepoch', 'pyamff_maxiter', 'shakemaxiter', 'snl', 'transport_nedos', 'voskown', 'wrt_nmrcur'})

reals = frozenset({'aexx', 'aggac', 'aggax', 'aldac', 'aldax', 'alpha_vdw', 'amggac', 'amggax', 'amin', 'amix', 'amix_mag', 'andersen_prob', 'apaco', 'bexx', 'bmix', 'bmix_mag', 'bparam', 'ch_amplification', 'ch_sigma', 'clz', 'cmbja', 'cmbjb', 'cmbje', 'cparam', 'cshift', 'csvr_period', 'ddr', 'deg_threshold', 'deper', 'dfnmax', 'dfnmin', 'dimer_dist', 'dq', 'ebreak', 'ediff', 'ediffg', 'efield', 'elph_kspacing', 'elph_selfen_band_start', 'elph_selfen_band_stop', 'elph_selfen_broad_tol', 'elph_selfen_wrange', 'elph_transport_dfermi_tol', 'elph_transport_emax', 'elph_transport_emax_plot', 'elph_transport_emin', 'elph_transport_emin_plot', 'elph_wf_cache_mb', 'emax', 'emin', 'enaug', 'encut', 'encutfock', 'encutgw', 'encutgwsoft', 'encutlr', 'enini', 'enmax', 'enmin', 'epsilon', 'estop', 'ewald_cutoff', 'falpha', 'fdstep', 'ftimedec', 'ftimeinc', 'ftimemax', 'gamma_vdw', 'hfalpha', 'hfrcut', 'hfscreen', 'hills_h', 'hills_w', 'hitoler', 'invcurv', 'irc_delta0', 'irc_maxstep', 'irc_minstep', 'irc_vnorm0', 'jacobian', 'kspacing', 'kspacing_opt', 'lambda', 'lanczosthr', 'langevin_gamma_l', 'libmbd_k_grid_shift', 'libmbd_mbd_a', 'libmbd_mbd_beta', 'libmbd_ts_d', 'libmbd_ts_sr', 'libxc1_pn', 'libxc2_pn', 'maxdis', 'maxmove', 'mbja', 'mbjb', 'minrot', 'ml_afilt2', 'ml_cdoub', 'ml_csig', 'ml_cslope', 'ml_ctifor', 'ml_cx', 'ml_emppot_rcut', 'ml_eps_low', 'ml_eps_reg', 'ml_ff_rcouple_mb', 'ml_ff_rcut1_mb', 'ml_ff_rcut2_mb', 'ml_ff_sion1_mb', 'ml_ff_sion2_mb', 'ml_ff_w1_mb', 'ml_ff_w2_mb', 'ml_mopot_dm', 'ml_mopot_rkm', 'ml_mopot_rm', 'ml_rcouple', 'ml_rcut1', 'ml_rcut2', 'ml_rdes_sparsdes', 'ml_sclc_ctifor', 'ml_sigv0', 'ml_sigw0', 'ml_sion1', 'ml_sion2', 'ml_srpot_b0', 'ml_srpot_s0', 'ml_w1', 'ml_wtifor', 'ml_wtoten', 'ml_wtsif', 'msdgw_f', 'nelect', 'nupdown', 'ofield_a', 'ofield_kappa', 'ofield_q6_far', 'ofield_q6_near', 'omegamax', 'omegamin', 'omegatl', 'param1', 'param2', 'phon_g_cutoff', 'phon_sigma', 'pmass', 'potim', 'pstress', 'pthreshold', 'pyamff_etol', 'pyamff_fcoeff', 'pyamff_ftol', 'pyamff_maxmove', 'pyamff_swftol', 'pyamff_tol', 'rsmbj', 'scalee', 'scissor', 'scsrad', 'sdalpha', 'sdr', 'shaketol', 'shaketolsoft', 'sigma', 'sltol', 'smass', 'smbj', 'spring', 'step_max', 'step_size', 'symprec', 'tebeg', 'teend', 'tilambda', 'time', 'timestep', 'transport_relaxation_time', 'vacpotflat', 'vcaimages', 'vcutoff', 'vdw_a1', 'vdw_a2', 'vdw_beta', 'vdw_cnradius', 'vdw_d', 'vdw_radius', 'vdw_s6', 'vdw_s8', 'vdw_s9', 'vdw_scaling', 'vdw_sr', 'vdw_sr8', 'wc', 'weimin', 'xcm_pn', 'zab_vdw', 'zval'})

bools = frozenset({'addgrid', 'ch_lspec', 'elph_ignore_imag_phonons', 'elph_pot_generate', 'elph_prepare', 'elph_rotateprojectors', 'elph_run', 'elph_selfen_dw', 'elph_selfen_fan', 'elph_selfen_g_skip', 'elph_selfen_gaps', 'elph_selfen_imag_skip', 'elph_selfen_static', 'elph_transport', 'elph_useblas', 'elph_userecip', 'elph_wf_cache_prefill', 'elph_wf_redistribute', 'elph_write_hdf5vel', 'elph_write_textvel', 'evenonly', 'evenonlygw', 'gga_compat', 'interactive', 'kgamma', 'kpoints_opt', 'ladder', 'laechg', 'lall_in_one', 'lasph', 'lasync', 'lautoscale', 'lberry', 'lblueout', 'lbone', 'lcalceps', 'lcalcpol', 'lcharg', 'lchargh5', 'lchimag', 'lclimb', 'lcorr', 'ldau', 'ldiag', 'ldipol', 'ldisentangle', 'ldisentangled', 'ldmatrix', 'ldneb', 'ldownsample', 'lefg', 'lelf', 'lepsilon', 'lfermigw', 'lfinite_temperature', 'lfockace', 'lfockaedft', 'lfockstd', 'lfxc', 'lglobal', 'lh5', 'lhartree', 'lhfcalc', 'lhyperfine', 'lintpol_kpath', 'lkpoints_opt', 'lkpoints_wan', 'lkproj', 'llineopt', 'llraug', 'lmixtau', 'lmodelhf', 'lmono', 'lmp2lt', 'lnabla', 'lnebcell', 'lnicsall', 'lnlrpa', 'lnmr_sym_red', 'lnmrcar', 'lnmrleg', 'lnmrshield', 'lnoaugxc', 'lnoncollinear', 'loptics', 'lorbitalreal', 'lorbmom', 'lpard', 'lpardh5', 'lpead', 'lpead_sym_red', 'lphon_dispersion', 'lphon_polar', 'lphon_read_force_constants', 'lplane', 'lposnics', 'lreal_compat', 'lrhfcalc', 'lrpa', 'lrpaforce', 'lscaaware', 'lscalapack', 'lscaler0', 'lscalu', 'lscdm', 'lsck', 'lscrpa', 'lscsgrad', 'lselfenergy', 'lsepb', 'lsepk', 'lsfbxc', 'lsingles', 'lsmp2lt', 'lsorbit', 'lsoshift', 'lspectral', 'lspectralgw', 'lspin_vdw', 'lspiral', 'lsubrot', 'lsynch5', 'ltangentold', 'ltau', 'ltboundlibxc', 'ltemper', 'lthomas', 'ltriplet', 'ltssurf', 'ltwo_centre', 'luse_vdw', 'lusenccl', 'lvacpotav', 'lvdw', 'lvdw_ewald', 'lvdwexpansion', 'lvdwscs', 'lvgvappl', 'lvgvcalc', 'lvhar', 'lvtot', 'lwannier90', 'lwannier90_auto_window', 'lwannier90_run', 'lwave', 'lwaveh5', 'lweighted', 'lwrite_mmn_amn', 'lwrite_spn', 'lwrite_unk', 'lwrite_wannier_xsf', 'lwrite_wanproj', 'lwrt_augmented_density', 'lzeroz', 'lzora', 'ml_ff_lcouple_mb', 'ml_ff_lheat_mb', 'ml_ff_lmlff', 'ml_ff_lnorm1_mb', 'ml_ff_lnorm2_mb', 'ml_ff_lsic_mb', 'ml_ff_lsupervec_mb', 'ml_lafilt2', 'ml_lbasis_discard', 'ml_lcouple', 'ml_leatom', 'ml_lemppot', 'ml_lerr', 'ml_lfast', 'ml_lheat', 'ml_lib', 'ml_lmlff', 'ml_lsparsdes', 'ml_luse_names', 'nlspline', 'nucind', 'oddonly', 'oddonlygw', 'pflat', 'phon_lbose', 'phon_lmc', 'skip_edotp', 'velocity'})

strings = frozenset({'algo', 'bandgap', 'bseprec', 'checkpoint_fd', 'cutoff_type', 'dftd4_model', 'dftd4_xc', 'efermi', 'elph_decompose', 'elph_driver', 'elph_mode', 'elph_scattering_approx', 'fftwmakeplan', 'gga', 'libmbd_method', 'libmbd_parallel_mode', 'libmbd_vdw_params_kind', 'libmbd_xc', 'libxc1', 'libxc2', 'locproj', 'lreal', 'metagga', 'ml_grace_model', 'ml_mode', 'ml_type', 'nthreads_hi', 'nthreads_lo', 'nthreads_mu', 'prec', 'precfock', 'pyamff_conv', 'pyamff_model', 'pyamff_opt', 'random_generator', 'sdftd3_damping', 'sdftd3_xc', 'stop_on', 'system', 'wannier90_win', 'wrt_density', 'wrt_potential', 'xc'})

int_arrays = frozenset({'elph_nbands_sum', 'iband', 'k_multiply', 'kpoint_bse', 'kpuse', 'ldaul', 'libmbd_k_grid', 'ml_icouple', 'ml_mopot_ijm', 'ncrpa_bands', 'nsubsys', 'ntarget_states', 'random_seed'})

real_arrays = frozenset({'bext', 'bseelectron', 'bsehole', 'cmbj', 'cutoff_mu', 'cutoff_sigma', 'dipol', 'efield_pead', 'efor', 'eint', 'elph_pot_fft_mesh', 'elph_pot_lattice', 'elph_selfen_carrier_den', 'elph_selfen_carrier_den_range', 'elph_selfen_carrier_per_cell', 'elph_selfen_delta', 'elph_selfen_energy_window', 'elph_selfen_ikpt', 'elph_selfen_kpts', 'elph_selfen_mu', 'elph_selfen_mu_range', 'elph_selfen_temps', 'elph_selfen_temps_range', 'fbias_a', 'fbias_d', 'fbias_r0', 'ferdo', 'ferwe', 'increm', 'langevin_gamma', 'ldauj', 'ldauu', 'libmbd_alpha', 'libmbd_c6au', 'libmbd_r0au', 'm_constr', 'magmom', 'ml_eatom_ref', 'ml_ff_eatom', 'ngyromag', 'phon_born_charges', 'phon_dielectric', 'phon_tlist', 'pomass', 'psubsys', 'qmaxfockae', 'qspiral', 'quad_efg', 'ropt', 'rwigs', 'saxis', 'smearings', 'spring_k', 'spring_r0', 'spring_v0', 'tsubsys', 'value_max', 'value_min', 'vca', 'vdw_alpha', 'vdw_c6', 'vdw_c6au', 'vdw_r0', 'vdw_r0au', 'xc_c'})

bool_arrays = frozenset({'fmp_active', 'lattice_constraints', 'lvdw_onecell'})

mixed_types = mappingproxy({'bext': ('reals', 'real_arrays'), 'efermi': ('strings', 'reals'), 'libxc1': ('strings', 'ints'), 'libxc2': ('strings', 'ints'), 'lreal': ('strings', 'bools')})

keyword_classification = array_dimensions      tuple               

block_constructs = mappingproxy({'kernel_truncation': mappingproxy({'factor': 'real', 'idimensionality': 'int', 'ipad': 'int', 'isurface': 'int', 'lcoarsen': 'bool', 'ltruncate': 'bool'}), 'plugins': mappingproxy({'force_and_stress': 'bool', 'local_potential': 'bool', 'machine_learning': 'bool', 'ml_mode': 'string', 'ml_outblock': 'int', 'ml_output_mode': 'int', 'neighbor_cutoff': 'real', 'occupancies': 'bool', 'structure': 'bool'}), 'image_*': 'keywords'})

deprecated = frozenset({'elmin', 'enmax', 'enmin', 'hflmaxf', 'ichain', 'jacobian', 'lclimb', 'ldneb', 'lmaxfockmp2', 'lmaxmp2', 'lnebcell', 'ltangentold', 'lvdw', 'lvdwscs', 'mbja', 'mbjb', 'skip_edotp', 'timestep', 'vdw_scaling'})

array_keywords = frozenset({'bext', 'bseelectron', 'bsehole', 'cmbj', 'cutoff_mu', 'cutoff_sigma', 'dipol', 'efield_pead', 'efor', 'eint', 'elph_nbands_sum', 'elph_pot_fft_mesh', 'elph_pot_lattice', 'elph_selfen_carrier_den', 'elph_selfen_carrier_den_range', 'elph_selfen_carrier_per_cell', 'elph_selfen_delta', 'elph_selfen_energy_window', 'elph_selfen_ikpt', 'elph_selfen_kpts', 'elph_selfen_mu', 'elph_selfen_mu_range', 'elph_selfen_temps', 'elph_selfen_temps_range', 'fbias_a', 'fbias_d', 'fbias_r0', 'ferdo', 'ferwe', 'fmp_active', 'iband', 'increm', 'k_multiply', 'kpoint_bse', 'kpuse', 'langevin_gamma', 'lattice_constraints', 'ldauj', 'ldaul', 'ldauu', 'libmbd_alpha', 'libmbd_c6au', 'libmbd_k_grid', 'libmbd_r0au', 'lvdw_onecell', 'm_constr', 'magmom', 'ml_eatom_ref', 'ml_ff_eatom', 'ml_icouple', 'ml_mopot_ijm', 'ncrpa_bands', 'ngyromag', 'nsubsys', 'ntarget_states', 'phon_born_charges', 'phon_dielectric', 'phon_tlist', 'pomass', 'psubsys', 'qmaxfockae', 'qspiral', 'quad_efg', 'random_seed', 'ropt', 'rwigs', 'saxis', 'smearings', 'spring_k', 'spring_r0', 'spring_v0', 'tsubsys', 'value_max', 'value_min', 'vca', 'vdw_alpha', 'vdw_c6', 'vdw_c6au', 'vdw_r0', 'vdw_r0au', 'xc_c'})

assign_value = addgrid               function               aexx                  type                   aggac                 type                   aggax                 type                   aldac                 type                   aldax                 type                   algo                  function               alpha_vdw             type                   amggac                type                   amggax                type                   amin                  type                   amix                  type                   amix_mag              type                   andersen_prob         type                   antires               function               apaco                 type                   bandgap               function               bext                  partial                bexx                  type                   bmix                  type                   bmix_mag              type                   bparam                type                   bseelectron           function               bsehole               function               bseprec               function               ch_amplification      type                   ch_lspec              function               ch_nedos              function               ch_sigma              type                   checkpoint_fd         function               cll                   function               cln                   function               clnt                  function               clz                   type                   cmbj                  function               cmbja                 type                   cmbjb                 type                   cmbje                 type                   cparam                type                   cshift                type                   csvr_period           type                   cutoff_mu             function               cutoff_sigma          function               cutoff_type           function               ddr                   type                   deg_threshold         type                   deper                 type                   dfnmax                type                   dfnmin                type                   dftd4_model           function               dftd4_xc              function               dimer_dist            type                   dipol                 function               dq                    type                   drotmax               function               ebreak                type                   ediff                 type                   ediffg                type                   efermi                partial                efermi_nedos          function               efield                type                   efield_pead           function               efor                  function               eint                  function               elmin                 function               elph_decompose        function               elph_driver           function               elph_fermi_nedos      function               elph_ignore_imag_phonons  function               elph_ismear           function               elph_kspacing         type                   elph_lr               function               elph_mode             function               elph_nbands           function               elph_nbands_sum       function               elph_pot_fft_mesh     function               elph_pot_generate     function               elph_pot_lattice      function               elph_prepare          function               elph_rotateprojectors  function               elph_run              function               elph_scattering_approx  function               elph_selfen_band_start  type                   elph_selfen_band_start_kp  function               elph_selfen_band_stop  type                   elph_selfen_band_stop_kp  function               elph_selfen_broad_tol  type                   elph_selfen_carrier_den  function               elph_selfen_carrier_den_range  function               elph_selfen_carrier_per_cell  function               elph_selfen_delta     function               elph_selfen_dw        function               elph_selfen_energy_window  function               elph_selfen_fan       function               elph_selfen_g_skip    function               elph_selfen_gaps      function               elph_selfen_ikpt      function               elph_selfen_imag_skip  function               elph_selfen_kpts      function               elph_selfen_mu        function               elph_selfen_mu_range  function               elph_selfen_nw        function               elph_selfen_static    function               elph_selfen_temps     function               elph_selfen_temps_range  function               elph_selfen_wrange    type                   elph_transport        function               elph_transport_dfermi_tol  type                   elph_transport_driver  function               elph_transport_emax   type                   elph_transport_emax_plot  type                   elph_transport_emin   type                   elph_transport_emin_plot  type                   elph_transport_nedos  function               elph_transport_nedos_plot  function               elph_useblas          function               elph_userecip         function               elph_wf_cache_mb      type                   elph_wf_cache_prefill  function               elph_wf_comm_opt      function               elph_wf_redistribute  function               elph_write_hdf5vel    function               elph_write_textvel    function               emax                  type                   emin                  type                   enaug                 type                   encut                 type                   encutfock             type                   encutgw               type                   encutgwsoft           type                   encutlr               type                   enini                 type                   enmax                 type                   enmin                 type                   epsilon               type                   estop                 type                   evenonly              function               evenonlygw            function               ewald_cutoff          type                   exxoep                function               falpha                type                   fbias_a               function               fbias_d               function               fbias_r0              function               fdstep                type                   ferdo                 function               ferwe                 function               fftwmakeplan          function               findiff               function               fmp_active            function               fmp_direction         function               fmp_period            function               fmp_snumber           function               fmp_swapnum           function               fnmin                 function               fockcorr              function               ftimedec              type                   ftimeinc              type                   ftimemax              type                   gamma_vdw             type                   gga                   function               gga_compat            function               hfalpha               type                   hflmax                function               hflmaxf               function               hfrcut                type                   hfscreen              type                   hills_bin             function               hills_h               type                   hills_w               type                   hitoler               type                   i_constrained_m       function               ialgo                 function               iall_in_one           function               iband                 function               ibrion                function               ibse                  function               ichain                function               icharg                function               ichibare              function               icorelevel            function               idipol                function               iepsilon              function               ifc_asr               function               ifc_lr                function               igpar                 function               ilbfgsmem             function               images                function               imix                  function               increm                function               inimix                function               iniwav                function               inmrprint             function               interactive           function               invcurv               type                   iopt                  function               ipead                 function               irc_delta0            type                   irc_direction         function               irc_maxstep           type                   irc_minstep           type                   irc_stop              function               irc_vnorm0            type                   isearch               function               isif                  function               ismear                function               ispin                 function               istart                function               isym                  function               ivdw                  function               ivdw_nl               function               iwavpr                function               jacobian              type                   k_multiply            function               kblock                function               kgamma                function               kpar                  function               kpoint_bse            function               kpoints_opt           function               kpoints_opt_mode      function               kpoints_opt_nkbatch   function               kpuse                 function               kspacing              type                   kspacing_opt          type                   ladder                function               laechg                function               lall_in_one           function               lambda                type                   lanczosthr            type                   langevin_gamma        function               langevin_gamma_l      type                   lasph                 function               lasync                function               lattice_constraints   function               lautoscale            function               lberry                function               lblueout              function               lbone                 function               lcalceps              function               lcalcpol              function               lcharg                function               lchargh5              function               lchimag               function               lclimb                function               lcorr                 function               ldau                  function               ldauj                 function               ldaul                 function               ldauprint             function               ldautype              function               ldauu                 function               ldiag                 function               ldipol                function               ldisentangle          function               ldisentangled         function               ldmatrix              function               ldneb                 function               ldownsample           function               lefg                  function               lelf                  function               lepsilon              function               lfermigw              function               lfinite_temperature   function               lfockace              function               lfockaedft            function               lfockstd              function               lfxc                  function               lglobal               function               lh5                   function               lhartree              function               lhfcalc               function               lhyperfine            function               libmbd_alpha          function               libmbd_c6au           function               libmbd_k_grid         function               libmbd_k_grid_shift   type                   libmbd_mbd_a          type                   libmbd_mbd_beta       type                   libmbd_method         function               libmbd_n_omega_grid   function               libmbd_parallel_mode  function               libmbd_r0au           function               libmbd_ts_d           type                   libmbd_ts_sr          type                   libmbd_vdw_params_kind  function               libmbd_xc             function               libxc1                partial                libxc1_pn             type                   libxc2                partial                libxc2_pn             type                   lintpol_kpath         function               lkpoints_opt          function               lkpoints_wan          function               lkproj                function               llineopt              function               llraug                function               lmaxfock              function               lmaxfockae            function               lmaxfockmp2           function               lmaxmix               function               lmaxmp2               function               lmaxpaw               function               lmaxtau               function               lmixtau               function               lmodelhf              function               lmono                 function               lmp2lt                function               lnabla                function               lnebcell              function               lnicsall              function               lnlrpa                function               lnmr_sym_red          function               lnmrcar               function               lnmrleg               function               lnmrshield            function               lnoaugxc              function               lnoncollinear         function               locproj               function               loptics               function               lorbit                function               lorbitalreal          function               lorbmom               function               lpard                 function               lpardh5               function               lpead                 function               lpead_sym_red         function               lphon_dispersion      function               lphon_polar           function               lphon_read_force_constants  function               lplane                function               lposnics              function               lreal                 partial                lreal_compat          function               lrhfcalc              function               lrpa                  function               lrpaforce             function               lscaaware             function               lscalapack            function               lscaler0              function               lscalu                function               lscdm                 function               lsck                  function               lscrpa                function               lscsgrad              function               lselfenergy           function               lsepb                 function               lsepk                 function               lsfbxc                function               lsingles              function               lsmp2lt               function               lsorbit               function               lsoshift              function               lspectral             function               lspectralgw           function               lspin_vdw             function               lspiral               function               lsubrot               function               lsynch5               function               ltangentold           function               ltau                  function               ltboundlibxc          function               ltemper               function               lthomas               function               ltriplet              function               ltssurf               function               ltwo_centre           function               luse_vdw              function               lusenccl              function               lvacpotav             function               lvdw                  function               lvdw_ewald            function               lvdw_onecell          function               lvdwexpansion         function               lvdwscs               function               lvgvappl              function               lvgvcalc              function               lvhar                 function               lvtot                 function               lwannier90            function               lwannier90_auto_window  function               lwannier90_run        function               lwave                 function               lwaveh5               function               lweighted             function               lwrite_mmn_amn        function               lwrite_spn            function               lwrite_unk            function               lwrite_wannier_xsf    function               lwrite_wanproj        function               lwrt_augmented_density  function               lzeroz                function               lzora                 function               m_constr              function               magmom                function               maxdis                type                   maxmem                function               maxmix                function               maxmove               type                   mbja                  type                   mbjb                  type                   mdalgo                function               metagga               function               minrot                type                   mixpre                function               ml_afilt2             type                   ml_calgo              function               ml_cdoub              type                   ml_csig               type                   ml_cslope             type                   ml_ctifor             type                   ml_cx                 type                   ml_desc_type          function               ml_eatom_ref          function               ml_emppot_rcut        type                   ml_eps_low            type                   ml_eps_reg            type                   ml_estblock           function               ml_ff_eatom           function               ml_ff_icouple_mb      function               ml_ff_ireg_mb         function               ml_ff_istart          function               ml_ff_lcouple_mb      function               ml_ff_lheat_mb        function               ml_ff_lmax2_mb        function               ml_ff_lmlff           function               ml_ff_lnorm1_mb       function               ml_ff_lnorm2_mb       function               ml_ff_lsic_mb         function               ml_ff_lsupervec_mb    function               ml_ff_mrb1_mb         function               ml_ff_mrb2_mb         function               ml_ff_natom_coupled_mb  function               ml_ff_rcouple_mb      type                   ml_ff_rcut1_mb        type                   ml_ff_rcut2_mb        type                   ml_ff_sion1_mb        type                   ml_ff_sion2_mb        type                   ml_ff_w1_mb           type                   ml_ff_w2_mb           type                   ml_grace_model        function               ml_iafilt2            function               ml_ialgo_linreg       function               ml_icouple            function               ml_icriteria          function               ml_ireg               function               ml_iscale_toten       function               ml_istart             function               ml_iweight            function               ml_lafilt2            function               ml_lbasis_discard     function               ml_lcouple            function               ml_leatom             function               ml_lemppot            function               ml_lerr               function               ml_lfast              function               ml_lheat              function               ml_lib                function               ml_lmax2              function               ml_lmlff              function               ml_lsparsdes          function               ml_luse_names         function               ml_mb                 function               ml_mb_min             function               ml_mconf              function               ml_mconf_new          function               ml_mhis               function               ml_mode               function               ml_mopot_dm           type                   ml_mopot_ijm          function               ml_mopot_nm           function               ml_mopot_rkm          type                   ml_mopot_rm           type                   ml_mrb1               function               ml_mrb2               function               ml_natom_coupled      function               ml_ncshmem            function               ml_nhyp               function               ml_nmdint             function               ml_nrank_sparsdes     function               ml_outblock           function               ml_output_mode        function               ml_rcouple            type                   ml_rcut1              type                   ml_rcut2              type                   ml_rdes_sparsdes      type                   ml_sclc_ctifor        type                   ml_sigv0              type                   ml_sigw0              type                   ml_sion1              type                   ml_sion2              type                   ml_srpot_b0           type                   ml_srpot_n0           function               ml_srpot_s0           type                   ml_type               function               ml_w1                 type                   ml_wtifor             type                   ml_wtoten             type                   ml_wtsif              type                   msdgw_f               type                   naturalo              function               nbands                function               nbands_wave           function               nbandsexact           function               nbandsgw              function               nbandso               function               nbandsv               function               nblk                  function               nblock                function               nblock_fock           function               nbmod                 function               nbseblocko            function               nbseblockv            function               nbseeig               function               ncore                 function               ncore_in_image1       function               ncrpa_bands           function               ncshmem               function               nedos                 function               nelect                type                   nelm                  function               nelmall               function               nelmdl                function               nelmgw                function               nelmin                function               nfree                 function               ngx                   function               ngxf                  function               ngy                   function               ngyf                  function               ngyromag              function               ngz                   function               ngzf                  function               nhc_nchains           function               nhc_nrespa            function               nhc_ns                function               nkred                 function               nkredx                function               nkredy                function               nkredz                function               nlspline              function               nmaxfockae            function               nomega                function               nomega_dump           function               nomegapar             function               nomegar               function               npaco                 function               npar                  function               nppstr                function               nrmm                  function               nsim                  function               nstorb                function               nsubsys               function               nsw                   function               ntarget_states        function               ntaupar               function               ntemper               function               nthreads_hi           function               nthreads_lo           function               nthreads_mu           function               nucind                function               num_wann              function               nupdown               type                   nwrite                function               oddonly               function               oddonlygw             function               ofield_a              type                   ofield_kappa          type                   ofield_q6_far         type                   ofield_q6_near        type                   omegamax              type                   omegamin              type                   omegatl               type                   param1                type                   param2                type                   pflat                 function               phon_born_charges     function               phon_dielectric       function               phon_dos              function               phon_g_cutoff         type                   phon_lbose            function               phon_lmc              function               phon_nedos            function               phon_nstruct          function               phon_ntlist           function               phon_nwrite           function               phon_sigma            type                   phon_tlist            function               plevel                function               pmass                 type                   pomass                function               potim                 type                   prec                  function               precfock              function               proutine              function               pstress               type                   psubsys               function               pthreshold            type                   pyamff_conv           function               pyamff_etol           type                   pyamff_fcoeff         type                   pyamff_ftol           type                   pyamff_maxepoch       function               pyamff_maxiter        function               pyamff_maxmove        type                   pyamff_model          function               pyamff_opt            function               pyamff_swftol         type                   pyamff_tol            type                   qmaxfockae            function               qspiral               function               quad_efg              function               random_generator      function               random_seed           function               ropt                  function               rsmbj                 type                   rwigs                 function               saxis                 function               scalee                type                   scissor               type                   scsrad                type                   sdalpha               type                   sdftd3_damping        function               sdftd3_xc             function               sdr                   type                   shakemaxiter          function               shaketol              type                   shaketolsoft          type                   sigma                 type                   skip_edotp            function               sltol                 type                   smass                 type                   smbj                  type                   smearings             function               snl                   function               spring                type                   spring_k              function               spring_r0             function               spring_v0             function               step_max              type                   step_size             type                   stop_on               function               symprec               type                   system                function               tebeg                 type                   teend                 type                   tilambda              type                   time                  type                   timestep              type                   transport_nedos       function               transport_relaxation_time  type                   tsubsys               function               vacpotflat            type                   value_max             function               value_min             function               vca                   function               vcaimages             type                   vcutoff               type                   vdw_a1                type                   vdw_a2                type                   vdw_alpha             function               vdw_beta              type                   vdw_c6                function               vdw_c6au              function               vdw_cnradius          type                   vdw_d                 type                   vdw_r0                function               vdw_r0au              function               vdw_radius            type                   vdw_s6                type                   vdw_s8                type                   vdw_s9                type                   vdw_scaling           type                   vdw_sr                type                   vdw_sr8               type                   velocity              function               voskown               function               wannier90_win         function               wc                    type                   weimin                type                   wrt_density           function               wrt_nmrcur            function               wrt_potential         function               xc                    function               xc_c                  function               xcm_pn                type                   zab_vdw               type                   zval                  type                

dtype = addgrid               str                    aexx                  str                    aggac                 str                    aggax                 str                    aldac                 str                    aldax                 str                    algo                  str                    alpha_vdw             str                    amggac                str                    amggax                str                    amin                  str                    amix                  str                    amix_mag              str                    andersen_prob         str                    antires               str                    apaco                 str                    bandgap               str                    bext                  tuple                  bexx                  str                    bmix                  str                    bmix_mag              str                    bparam                str                    bseelectron           str                    bsehole               str                    bseprec               str                    ch_amplification      str                    ch_lspec              str                    ch_nedos              str                    ch_sigma              str                    checkpoint_fd         str                    cll                   str                    cln                   str                    clnt                  str                    clz                   str                    cmbj                  str                    cmbja                 str                    cmbjb                 str                    cmbje                 str                    cparam                str                    cshift                str                    csvr_period           str                    cutoff_mu             str                    cutoff_sigma          str                    cutoff_type           str                    ddr                   str                    deg_threshold         str                    deper                 str                    dfnmax                str                    dfnmin                str                    dftd4_model           str                    dftd4_xc              str                    dimer_dist            str                    dipol                 str                    dq                    str                    drotmax               str                    ebreak                str                    ediff                 str                    ediffg                str                    efermi                tuple                  efermi_nedos          str                    efield                str                    efield_pead           str                    efor                  str                    eint                  str                    elmin                 str                    elph_decompose        str                    elph_driver           str                    elph_fermi_nedos      str                    elph_ignore_imag_phonons  str                    elph_ismear           str                    elph_kspacing         str                    elph_lr               str                    elph_mode             str                    elph_nbands           str                    elph_nbands_sum       str                    elph_pot_fft_mesh     str                    elph_pot_generate     str                    elph_pot_lattice      str                    elph_prepare          str                    elph_rotateprojectors  str                    elph_run              str                    elph_scattering_approx  str                    elph_selfen_band_start  str                    elph_selfen_band_start_kp  str                    elph_selfen_band_stop  str                    elph_selfen_band_stop_kp  str                    elph_selfen_broad_tol  str                    elph_selfen_carrier_den  str                    elph_selfen_carrier_den_range  str                    elph_selfen_carrier_per_cell  str                    elph_selfen_delta     str                    elph_selfen_dw        str                    elph_selfen_energy_window  str                    elph_selfen_fan       str                    elph_selfen_g_skip    str                    elph_selfen_gaps      str                    elph_selfen_ikpt      str                    elph_selfen_imag_skip  str                    elph_selfen_kpts      str                    elph_selfen_mu        str                    elph_selfen_mu_range  str                    elph_selfen_nw        str                    elph_selfen_static    str                    elph_selfen_temps     str                    elph_selfen_temps_range  str                    elph_selfen_wrange    str                    elph_transport        str                    elph_transport_dfermi_tol  str                    elph_transport_driver  str                    elph_transport_emax   str                    elph_transport_emax_plot  str                    elph_transport_emin   str                    elph_transport_emin_plot  str                    elph_transport_nedos  str                    elph_transport_nedos_plot  str                    elph_useblas          str                    elph_userecip         str                    elph_wf_cache_mb      str                    elph_wf_cache_prefill  str                    elph_wf_comm_opt      str                    elph_wf_redistribute  str                    elph_write_hdf5vel    str                    elph_write_textvel    str                    emax                  str                    emin                  str                    enaug                 str                    encut                 str                    encutfock             str                    encutgw               str                    encutgwsoft           str                    encutlr               str                    enini                 str                    enmax                 str                    enmin                 str                    epsilon               str                    estop                 str                    evenonly              str                    evenonlygw            str                    ewald_cutoff          str                    exxoep                str                    falpha                str                    fbias_a               str                    fbias_d               str                    fbias_r0              str                    fdstep                str                    ferdo                 str                    ferwe                 str                    fftwmakeplan          str                    findiff               str                    fmp_active            str                    fmp_direction         str                    fmp_period            str                    fmp_snumber           str                    fmp_swapnum           str                    fnmin                 str                    fockcorr              str                    ftimedec              str                    ftimeinc              str                    ftimemax              str                    gamma_vdw             str                    gga                   str                    gga_compat            str                    hfalpha               str                    hflmax                str                    hflmaxf               str                    hfrcut                str                    hfscreen              str                    hills_bin             str                    hills_h               str                    hills_w               str                    hitoler               str                    i_constrained_m       str                    ialgo                 str                    iall_in_one           str                    iband                 str                    ibrion                str                    ibse                  str                    ichain                str                    icharg                str                    ichibare              str                    icorelevel            str                    idipol                str                    iepsilon              str                    ifc_asr               str                    ifc_lr                str                    igpar                 str                    ilbfgsmem             str                    images                str                    imix                  str                    increm                str                    inimix                str                    iniwav                str                    inmrprint             str                    interactive           str                    invcurv               str                    iopt                  str                    ipead                 str                    irc_delta0            str                    irc_direction         str                    irc_maxstep           str                    irc_minstep           str                    irc_stop              str                    irc_vnorm0            str                    isearch               str                    isif                  str                    ismear                str                    ispin                 str                    istart                str                    isym                  str                    ivdw                  str                    ivdw_nl               str                    iwavpr                str                    jacobian              str                    k_multiply            str                    kblock                str                    kgamma                str                    kpar                  str                    kpoint_bse            str                    kpoints_opt           str                    kpoints_opt_mode      str                    kpoints_opt_nkbatch   str                    kpuse                 str                    kspacing              str                    kspacing_opt          str                    ladder                str                    laechg                str                    lall_in_one           str                    lambda                str                    lanczosthr            str                    langevin_gamma        str                    langevin_gamma_l      str                    lasph                 str                    lasync                str                    lattice_constraints   str                    lautoscale            str                    lberry                str                    lblueout              str                    lbone                 str                    lcalceps              str                    lcalcpol              str                    lcharg                str                    lchargh5              str                    lchimag               str                    lclimb                str                    lcorr                 str                    ldau                  str                    ldauj                 str                    ldaul                 str                    ldauprint             str                    ldautype              str                    ldauu                 str                    ldiag                 str                    ldipol                str                    ldisentangle          str                    ldisentangled         str                    ldmatrix              str                    ldneb                 str                    ldownsample           str                    lefg                  str                    lelf                  str                    lepsilon              str                    lfermigw              str                    lfinite_temperature   str                    lfockace              str                    lfockaedft            str                    lfockstd              str                    lfxc                  str                    lglobal               str                    lh5                   str                    lhartree              str                    lhfcalc               str                    lhyperfine            str                    libmbd_alpha          str                    libmbd_c6au           str                    libmbd_k_grid         str                    libmbd_k_grid_shift   str                    libmbd_mbd_a          str                    libmbd_mbd_beta       str                    libmbd_method         str                    libmbd_n_omega_grid   str                    libmbd_parallel_mode  str                    libmbd_r0au           str                    libmbd_ts_d           str                    libmbd_ts_sr          str                    libmbd_vdw_params_kind  str                    libmbd_xc             str                    libxc1                tuple                  libxc1_pn             str                    libxc2                tuple                  libxc2_pn             str                    lintpol_kpath         str                    lkpoints_opt          str                    lkpoints_wan          str                    lkproj                str                    llineopt              str                    llraug                str                    lmaxfock              str                    lmaxfockae            str                    lmaxfockmp2           str                    lmaxmix               str                    lmaxmp2               str                    lmaxpaw               str                    lmaxtau               str                    lmixtau               str                    lmodelhf              str                    lmono                 str                    lmp2lt                str                    lnabla                str                    lnebcell              str                    lnicsall              str                    lnlrpa                str                    lnmr_sym_red          str                    lnmrcar               str                    lnmrleg               str                    lnmrshield            str                    lnoaugxc              str                    lnoncollinear         str                    locproj               str                    loptics               str                    lorbit                str                    lorbitalreal          str                    lorbmom               str                    lpard                 str                    lpardh5               str                    lpead                 str                    lpead_sym_red         str                    lphon_dispersion      str                    lphon_polar           str                    lphon_read_force_constants  str                    lplane                str                    lposnics              str                    lreal                 tuple                  lreal_compat          str                    lrhfcalc              str                    lrpa                  str                    lrpaforce             str                    lscaaware             str                    lscalapack            str                    lscaler0              str                    lscalu                str                    lscdm                 str                    lsck                  str                    lscrpa                str                    lscsgrad              str                    lselfenergy           str                    lsepb                 str                    lsepk                 str                    lsfbxc                str                    lsingles              str                    lsmp2lt               str                    lsorbit               str                    lsoshift              str                    lspectral             str                    lspectralgw           str                    lspin_vdw             str                    lspiral               str                    lsubrot               str                    lsynch5               str                    ltangentold           str                    ltau                  str                    ltboundlibxc          str                    ltemper               str                    lthomas               str                    ltriplet              str                    ltssurf               str                    ltwo_centre           str                    luse_vdw              str                    lusenccl              str                    lvacpotav             str                    lvdw                  str                    lvdw_ewald            str                    lvdw_onecell          str                    lvdwexpansion         str                    lvdwscs               str                    lvgvappl              str                    lvgvcalc              str                    lvhar                 str                    lvtot                 str                    lwannier90            str                    lwannier90_auto_window  str                    lwannier90_run        str                    lwave                 str                    lwaveh5               str                    lweighted             str                    lwrite_mmn_amn        str                    lwrite_spn            str                    lwrite_unk            str                    lwrite_wannier_xsf    str                    lwrite_wanproj        str                    lwrt_augmented_density  str                    lzeroz                str                    lzora                 str                    m_constr              str                    magmom                str                    maxdis                str                    maxmem                str                    maxmix                str                    maxmove               str                    mbja                  str                    mbjb                  str                    mdalgo                str                    metagga               str                    minrot                str                    mixpre                str                    ml_afilt2             str                    ml_calgo              str                    ml_cdoub              str                    ml_csig               str                    ml_cslope             str                    ml_ctifor             str                    ml_cx                 str                    ml_desc_type          str                    ml_eatom_ref          str                    ml_emppot_rcut        str                    ml_eps_low            str                    ml_eps_reg            str                    ml_estblock           str                    ml_ff_eatom           str                    ml_ff_icouple_mb      str                    ml_ff_ireg_mb         str                    ml_ff_istart          str                    ml_ff_lcouple_mb      str                    ml_ff_lheat_mb        str                    ml_ff_lmax2_mb        str                    ml_ff_lmlff           str                    ml_ff_lnorm1_mb       str                    ml_ff_lnorm2_mb       str                    ml_ff_lsic_mb         str                    ml_ff_lsupervec_mb    str                    ml_ff_mrb1_mb         str                    ml_ff_mrb2_mb         str                    ml_ff_natom_coupled_mb  str                    ml_ff_rcouple_mb      str                    ml_ff_rcut1_mb        str                    ml_ff_rcut2_mb        str                    ml_ff_sion1_mb        str                    ml_ff_sion2_mb        str                    ml_ff_w1_mb           str                    ml_ff_w2_mb           str                    ml_grace_model        str                    ml_iafilt2            str                    ml_ialgo_linreg       str                    ml_icouple            str                    ml_icriteria          str                    ml_ireg               str                    ml_iscale_toten       str                    ml_istart             str                    ml_iweight            str                    ml_lafilt2            str                    ml_lbasis_discard     str                    ml_lcouple            str                    ml_leatom             str                    ml_lemppot            str                    ml_lerr               str                    ml_lfast              str                    ml_lheat              str                    ml_lib                str                    ml_lmax2              str                    ml_lmlff              str                    ml_lsparsdes          str                    ml_luse_names         str                    ml_mb                 str                    ml_mb_min             str                    ml_mconf              str                    ml_mconf_new          str                    ml_mhis               str                    ml_mode               str                    ml_mopot_dm           str                    ml_mopot_ijm          str                    ml_mopot_nm           str                    ml_mopot_rkm          str                    ml_mopot_rm           str                    ml_mrb1               str                    ml_mrb2               str                    ml_natom_coupled      str                    ml_ncshmem            str                    ml_nhyp               str                    ml_nmdint             str                    ml_nrank_sparsdes     str                    ml_outblock           str                    ml_output_mode        str                    ml_rcouple            str                    ml_rcut1              str                    ml_rcut2              str                    ml_rdes_sparsdes      str                    ml_sclc_ctifor        str                    ml_sigv0              str                    ml_sigw0              str                    ml_sion1              str                    ml_sion2              str                    ml_srpot_b0           str                    ml_srpot_n0           str                    ml_srpot_s0           str                    ml_type               str                    ml_w1                 str                    ml_wtifor             str                    ml_wtoten             str                    ml_wtsif              str                    msdgw_f               str                    naturalo              str                    nbands                str                    nbands_wave           str                    nbandsexact           str                    nbandsgw              str                    nbandso               str                    nbandsv               str                    nblk                  str                    nblock                str                    nblock_fock           str                    nbmod                 str                    nbseblocko            str                    nbseblockv            str                    nbseeig               str                    ncore                 str                    ncore_in_image1       str                    ncrpa_bands           str                    ncshmem               str                    nedos                 str                    nelect                str                    nelm                  str                    nelmall               str                    nelmdl                str                    nelmgw                str                    nelmin                str                    nfree                 str                    ngx                   str                    ngxf                  str                    ngy                   str                    ngyf                  str                    ngyromag              str                    ngz                   str                    ngzf                  str                    nhc_nchains           str                    nhc_nrespa            str                    nhc_ns                str                    nkred                 str                    nkredx                str                    nkredy                str                    nkredz                str                    nlspline              str                    nmaxfockae            str                    nomega                str                    nomega_dump           str                    nomegapar             str                    nomegar               str                    npaco                 str                    npar                  str                    nppstr                str                    nrmm                  str                    nsim                  str                    nstorb                str                    nsubsys               str                    nsw                   str                    ntarget_states        str                    ntaupar               str                    ntemper               str                    nthreads_hi           str                    nthreads_lo           str                    nthreads_mu           str                    nucind                str                    num_wann              str                    nupdown               str                    nwrite                str                    oddonly               str                    oddonlygw             str                    ofield_a              str                    ofield_kappa          str                    ofield_q6_far         str                    ofield_q6_near        str                    omegamax              str                    omegamin              str                    omegatl               str                    param1                str                    param2                str                    pflat                 str                    phon_born_charges     str                    phon_dielectric       str                    phon_dos              str                    phon_g_cutoff         str                    phon_lbose            str                    phon_lmc              str                    phon_nedos            str                    phon_nstruct          str                    phon_ntlist           str                    phon_nwrite           str                    phon_sigma            str                    phon_tlist            str                    plevel                str                    pmass                 str                    pomass                str                    potim                 str                    prec                  str                    precfock              str                    proutine              str                    pstress               str                    psubsys               str                    pthreshold            str                    pyamff_conv           str                    pyamff_etol           str                    pyamff_fcoeff         str                    pyamff_ftol           str                    pyamff_maxepoch       str                    pyamff_maxiter        str                    pyamff_maxmove        str                    pyamff_model          str                    pyamff_opt            str                    pyamff_swftol         str                    pyamff_tol            str                    qmaxfockae            str                    qspiral               str                    quad_efg              str                    random_generator      str                    random_seed           str                    ropt                  str                    rsmbj                 str                    rwigs                 str                    saxis                 str                    scalee                str                    scissor               str                    scsrad                str                    sdalpha               str                    sdftd3_damping        str                    sdftd3_xc             str                    sdr                   str                    shakemaxiter          str                    shaketol              str                    shaketolsoft          str                    sigma                 str                    skip_edotp            str                    sltol                 str                    smass                 str                    smbj                  str                    smearings             str                    snl                   str                    spring                str                    spring_k              str                    spring_r0             str                    spring_v0             str                    step_max              str                    step_size             str                    stop_on               str                    symprec               str                    system                str                    tebeg                 str                    teend                 str                    tilambda              str                    time                  str                    timestep              str                    transport_nedos       str                    transport_relaxation_time  str                    tsubsys               str                    vacpotflat            str                    value_max             str                    value_min             str                    vca                   str                    vcaimages             str                    vcutoff               str                    vdw_a1                str                    vdw_a2                str                    vdw_alpha             str                    vdw_beta              str                    vdw_c6                str                    vdw_c6au              str                    vdw_cnradius          str                    vdw_d                 str                    vdw_r0                str                    vdw_r0au              str                    vdw_radius            str                    vdw_s6                str                    vdw_s8                str                    vdw_s9                str                    vdw_scaling           str                    vdw_sr                str                    vdw_sr8               str                    velocity              str                    voskown               str                    wannier90_win         str                    wc                    str                    weimin                str                    wrt_density           str                    wrt_nmrcur            str                    wrt_potential         str                    xc                    str                    xc_c                  str                    xcm_pn                str                    zab_vdw               str                    zval                  str                 

keywords = frozenset({'addgrid', 'aexx', 'aggac', 'aggax', 'aldac', 'aldax', 'algo', 'alpha_vdw', 'amggac', 'amggax', 'amin', 'amix', 'amix_mag', 'andersen_prob', 'antires', 'apaco', 'bandgap', 'bext', 'bexx', 'bmix', 'bmix_mag', 'bparam', 'bseelectron', 'bsehole', 'bseprec', 'ch_amplification', 'ch_lspec', 'ch_nedos', 'ch_sigma', 'checkpoint_fd', 'cll', 'cln', 'clnt', 'clz', 'cmbj', 'cmbja', 'cmbjb', 'cmbje', 'cparam', 'cshift', 'csvr_period', 'cutoff_mu', 'cutoff_sigma', 'cutoff_type', 'ddr', 'deg_threshold', 'deper', 'dfnmax', 'dfnmin', 'dftd4_model', 'dftd4_xc', 'dimer_dist', 'dipol', 'dq', 'drotmax', 'ebreak', 'ediff', 'ediffg', 'efermi', 'efermi_nedos', 'efield', 'efield_pead', 'efor', 'eint', 'elmin', 'elph_decompose', 'elph_driver', 'elph_fermi_nedos', 'elph_ignore_imag_phonons', 'elph_ismear', 'elph_kspacing', 'elph_lr', 'elph_mode', 'elph_nbands', 'elph_nbands_sum', 'elph_pot_fft_mesh', 'elph_pot_generate', 'elph_pot_lattice', 'elph_prepare', 'elph_rotateprojectors', 'elph_run', 'elph_scattering_approx', 'elph_selfen_band_start', 'elph_selfen_band_start_kp', 'elph_selfen_band_stop', 'elph_selfen_band_stop_kp', 'elph_selfen_broad_tol', 'elph_selfen_carrier_den', 'elph_selfen_carrier_den_range', 'elph_selfen_carrier_per_cell', 'elph_selfen_delta', 'elph_selfen_dw', 'elph_selfen_energy_window', 'elph_selfen_fan', 'elph_selfen_g_skip', 'elph_selfen_gaps', 'elph_selfen_ikpt', 'elph_selfen_imag_skip', 'elph_selfen_kpts', 'elph_selfen_mu', 'elph_selfen_mu_range', 'elph_selfen_nw', 'elph_selfen_static', 'elph_selfen_temps', 'elph_selfen_temps_range', 'elph_selfen_wrange', 'elph_transport', 'elph_transport_dfermi_tol', 'elph_transport_driver', 'elph_transport_emax', 'elph_transport_emax_plot', 'elph_transport_emin', 'elph_transport_emin_plot', 'elph_transport_nedos', 'elph_transport_nedos_plot', 'elph_useblas', 'elph_userecip', 'elph_wf_cache_mb', 'elph_wf_cache_prefill', 'elph_wf_comm_opt', 'elph_wf_redistribute', 'elph_write_hdf5vel', 'elph_write_textvel', 'emax', 'emin', 'enaug', 'encut', 'encutfock', 'encutgw', 'encutgwsoft', 'encutlr', 'enini', 'enmax', 'enmin', 'epsilon', 'estop', 'evenonly', 'evenonlygw', 'ewald_cutoff', 'exxoep', 'falpha', 'fbias_a', 'fbias_d', 'fbias_r0', 'fdstep', 'ferdo', 'ferwe', 'fftwmakeplan', 'findiff', 'fmp_active', 'fmp_direction', 'fmp_period', 'fmp_snumber', 'fmp_swapnum', 'fnmin', 'fockcorr', 'ftimedec', 'ftimeinc', 'ftimemax', 'gamma_vdw', 'gga', 'gga_compat', 'hfalpha', 'hflmax', 'hflmaxf', 'hfrcut', 'hfscreen', 'hills_bin', 'hills_h', 'hills_w', 'hitoler', 'i_constrained_m', 'ialgo', 'iall_in_one', 'iband', 'ibrion', 'ibse', 'ichain', 'icharg', 'ichibare', 'icorelevel', 'idipol', 'iepsilon', 'ifc_asr', 'ifc_lr', 'igpar', 'ilbfgsmem', 'images', 'imix', 'increm', 'inimix', 'iniwav', 'inmrprint', 'interactive', 'invcurv', 'iopt', 'ipead', 'irc_delta0', 'irc_direction', 'irc_maxstep', 'irc_minstep', 'irc_stop', 'irc_vnorm0', 'isearch', 'isif', 'ismear', 'ispin', 'istart', 'isym', 'ivdw', 'ivdw_nl', 'iwavpr', 'jacobian', 'k_multiply', 'kblock', 'kgamma', 'kpar', 'kpoint_bse', 'kpoints_opt', 'kpoints_opt_mode', 'kpoints_opt_nkbatch', 'kpuse', 'kspacing', 'kspacing_opt', 'ladder', 'laechg', 'lall_in_one', 'lambda', 'lanczosthr', 'langevin_gamma', 'langevin_gamma_l', 'lasph', 'lasync', 'lattice_constraints', 'lautoscale', 'lberry', 'lblueout', 'lbone', 'lcalceps', 'lcalcpol', 'lcharg', 'lchargh5', 'lchimag', 'lclimb', 'lcorr', 'ldau', 'ldauj', 'ldaul', 'ldauprint', 'ldautype', 'ldauu', 'ldiag', 'ldipol', 'ldisentangle', 'ldisentangled', 'ldmatrix', 'ldneb', 'ldownsample', 'lefg', 'lelf', 'lepsilon', 'lfermigw', 'lfinite_temperature', 'lfockace', 'lfockaedft', 'lfockstd', 'lfxc', 'lglobal', 'lh5', 'lhartree', 'lhfcalc', 'lhyperfine', 'libmbd_alpha', 'libmbd_c6au', 'libmbd_k_grid', 'libmbd_k_grid_shift', 'libmbd_mbd_a', 'libmbd_mbd_beta', 'libmbd_method', 'libmbd_n_omega_grid', 'libmbd_parallel_mode', 'libmbd_r0au', 'libmbd_ts_d', 'libmbd_ts_sr', 'libmbd_vdw_params_kind', 'libmbd_xc', 'libxc1', 'libxc1_pn', 'libxc2', 'libxc2_pn', 'lintpol_kpath', 'lkpoints_opt', 'lkpoints_wan', 'lkproj', 'llineopt', 'llraug', 'lmaxfock', 'lmaxfockae', 'lmaxfockmp2', 'lmaxmix', 'lmaxmp2', 'lmaxpaw', 'lmaxtau', 'lmixtau', 'lmodelhf', 'lmono', 'lmp2lt', 'lnabla', 'lnebcell', 'lnicsall', 'lnlrpa', 'lnmr_sym_red', 'lnmrcar', 'lnmrleg', 'lnmrshield', 'lnoaugxc', 'lnoncollinear', 'locproj', 'loptics', 'lorbit', 'lorbitalreal', 'lorbmom', 'lpard', 'lpardh5', 'lpead', 'lpead_sym_red', 'lphon_dispersion', 'lphon_polar', 'lphon_read_force_constants', 'lplane', 'lposnics', 'lreal', 'lreal_compat', 'lrhfcalc', 'lrpa', 'lrpaforce', 'lscaaware', 'lscalapack', 'lscaler0', 'lscalu', 'lscdm', 'lsck', 'lscrpa', 'lscsgrad', 'lselfenergy', 'lsepb', 'lsepk', 'lsfbxc', 'lsingles', 'lsmp2lt', 'lsorbit', 'lsoshift', 'lspectral', 'lspectralgw', 'lspin_vdw', 'lspiral', 'lsubrot', 'lsynch5', 'ltangentold', 'ltau', 'ltboundlibxc', 'ltemper', 'lthomas', 'ltriplet', 'ltssurf', 'ltwo_centre', 'luse_vdw', 'lusenccl', 'lvacpotav', 'lvdw', 'lvdw_ewald', 'lvdw_onecell', 'lvdwexpansion', 'lvdwscs', 'lvgvappl', 'lvgvcalc', 'lvhar', 'lvtot', 'lwannier90', 'lwannier90_auto_window', 'lwannier90_run', 'lwave', 'lwaveh5', 'lweighted', 'lwrite_mmn_amn', 'lwrite_spn', 'lwrite_unk', 'lwrite_wannier_xsf', 'lwrite_wanproj', 'lwrt_augmented_density', 'lzeroz', 'lzora', 'm_constr', 'magmom', 'maxdis', 'maxmem', 'maxmix', 'maxmove', 'mbja', 'mbjb', 'mdalgo', 'metagga', 'minrot', 'mixpre', 'ml_afilt2', 'ml_calgo', 'ml_cdoub', 'ml_csig', 'ml_cslope', 'ml_ctifor', 'ml_cx', 'ml_desc_type', 'ml_eatom_ref', 'ml_emppot_rcut', 'ml_eps_low', 'ml_eps_reg', 'ml_estblock', 'ml_ff_eatom', 'ml_ff_icouple_mb', 'ml_ff_ireg_mb', 'ml_ff_istart', 'ml_ff_lcouple_mb', 'ml_ff_lheat_mb', 'ml_ff_lmax2_mb', 'ml_ff_lmlff', 'ml_ff_lnorm1_mb', 'ml_ff_lnorm2_mb', 'ml_ff_lsic_mb', 'ml_ff_lsupervec_mb', 'ml_ff_mrb1_mb', 'ml_ff_mrb2_mb', 'ml_ff_natom_coupled_mb', 'ml_ff_rcouple_mb', 'ml_ff_rcut1_mb', 'ml_ff_rcut2_mb', 'ml_ff_sion1_mb', 'ml_ff_sion2_mb', 'ml_ff_w1_mb', 'ml_ff_w2_mb', 'ml_grace_model', 'ml_iafilt2', 'ml_ialgo_linreg', 'ml_icouple', 'ml_icriteria', 'ml_ireg', 'ml_iscale_toten', 'ml_istart', 'ml_iweight', 'ml_lafilt2', 'ml_lbasis_discard', 'ml_lcouple', 'ml_leatom', 'ml_lemppot', 'ml_lerr', 'ml_lfast', 'ml_lheat', 'ml_lib', 'ml_lmax2', 'ml_lmlff', 'ml_lsparsdes', 'ml_luse_names', 'ml_mb', 'ml_mb_min', 'ml_mconf', 'ml_mconf_new', 'ml_mhis', 'ml_mode', 'ml_mopot_dm', 'ml_mopot_ijm', 'ml_mopot_nm', 'ml_mopot_rkm', 'ml_mopot_rm', 'ml_mrb1', 'ml_mrb2', 'ml_natom_coupled', 'ml_ncshmem', 'ml_nhyp', 'ml_nmdint', 'ml_nrank_sparsdes', 'ml_outblock', 'ml_output_mode', 'ml_rcouple', 'ml_rcut1', 'ml_rcut2', 'ml_rdes_sparsdes', 'ml_sclc_ctifor', 'ml_sigv0', 'ml_sigw0', 'ml_sion1', 'ml_sion2', 'ml_srpot_b0', 'ml_srpot_n0', 'ml_srpot_s0', 'ml_type', 'ml_w1', 'ml_wtifor', 'ml_wtoten', 'ml_wtsif', 'msdgw_f', 'naturalo', 'nbands', 'nbands_wave', 'nbandsexact', 'nbandsgw', 'nbandso', 'nbandsv', 'nblk', 'nblock', 'nblock_fock', 'nbmod', 'nbseblocko', 'nbseblockv', 'nbseeig', 'ncore', 'ncore_in_image1', 'ncrpa_bands', 'ncshmem', 'nedos', 'nelect', 'nelm', 'nelmall', 'nelmdl', 'nelmgw', 'nelmin', 'nfree', 'ngx', 'ngxf', 'ngy', 'ngyf', 'ngyromag', 'ngz', 'ngzf', 'nhc_nchains', 'nhc_nrespa', 'nhc_ns', 'nkred', 'nkredx', 'nkredy', 'nkredz', 'nlspline', 'nmaxfockae', 'nomega', 'nomega_dump', 'nomegapar', 'nomegar', 'npaco', 'npar', 'nppstr', 'nrmm', 'nsim', 'nstorb', 'nsubsys', 'nsw', 'ntarget_states', 'ntaupar', 'ntemper', 'nthreads_hi', 'nthreads_lo', 'nthreads_mu', 'nucind', 'num_wann', 'nupdown', 'nwrite', 'oddonly', 'oddonlygw', 'ofield_a', 'ofield_kappa', 'ofield_q6_far', 'ofield_q6_near', 'omegamax', 'omegamin', 'omegatl', 'param1', 'param2', 'pflat', 'phon_born_charges', 'phon_dielectric', 'phon_dos', 'phon_g_cutoff', 'phon_lbose', 'phon_lmc', 'phon_nedos', 'phon_nstruct', 'phon_ntlist', 'phon_nwrite', 'phon_sigma', 'phon_tlist', 'plevel', 'pmass', 'pomass', 'potim', 'prec', 'precfock', 'proutine', 'pstress', 'psubsys', 'pthreshold', 'pyamff_conv', 'pyamff_etol', 'pyamff_fcoeff', 'pyamff_ftol', 'pyamff_maxepoch', 'pyamff_maxiter', 'pyamff_maxmove', 'pyamff_model', 'pyamff_opt', 'pyamff_swftol', 'pyamff_tol', 'qmaxfockae', 'qspiral', 'quad_efg', 'random_generator', 'random_seed', 'ropt', 'rsmbj', 'rwigs', 'saxis', 'scalee', 'scissor', 'scsrad', 'sdalpha', 'sdftd3_damping', 'sdftd3_xc', 'sdr', 'shakemaxiter', 'shaketol', 'shaketolsoft', 'sigma', 'skip_edotp', 'sltol', 'smass', 'smbj', 'smearings', 'snl', 'spring', 'spring_k', 'spring_r0', 'spring_v0', 'step_max', 'step_size', 'stop_on', 'symprec', 'system', 'tebeg', 'teend', 'tilambda', 'time', 'timestep', 'transport_nedos', 'transport_relaxation_time', 'tsubsys', 'vacpotflat', 'value_max', 'value_min', 'vca', 'vcaimages', 'vcutoff', 'vdw_a1', 'vdw_a2', 'vdw_alpha', 'vdw_beta', 'vdw_c6', 'vdw_c6au', 'vdw_cnradius', 'vdw_d', 'vdw_r0', 'vdw_r0au', 'vdw_radius', 'vdw_s6', 'vdw_s8', 'vdw_s9', 'vdw_scaling', 'vdw_sr', 'vdw_sr8', 'velocity', 'voskown', 'wannier90_win', 'wc', 'weimin', 'wrt_density', 'wrt_nmrcur', 'wrt_potential', 'xc', 'xc_c', 'xcm_pn', 'zab_vdw', 'zval'})

kw_arrays = ('int_arrays', 'real_arrays', 'bool_arrays')

kw_fields = ('ints', 'reals', 'bools', 'strings', 'int_arrays', 'real_arrays', 'bool_arrays', 'keywords', 'unsupported')

kw_scalars = ('ints', 'reals', 'bools', 'strings')

read_value = addgrid               function               aexx                  function               aggac                 function               aggax                 function               aldac                 function               aldax                 function               algo                  function               alpha_vdw             function               amggac                function               amggax                function               amin                  function               amix                  function               amix_mag              function               andersen_prob         function               antires               function               apaco                 function               bandgap               function               bext                  partial                bexx                  function               bmix                  function               bmix_mag              function               bparam                function               bseelectron           function               bsehole               function               bseprec               function               ch_amplification      function               ch_lspec              function               ch_nedos              function               ch_sigma              function               checkpoint_fd         function               cll                   function               cln                   function               clnt                  function               clz                   function               cmbj                  function               cmbja                 function               cmbjb                 function               cmbje                 function               cparam                function               cshift                function               csvr_period           function               cutoff_mu             function               cutoff_sigma          function               cutoff_type           function               ddr                   function               deg_threshold         function               deper                 function               dfnmax                function               dfnmin                function               dftd4_model           function               dftd4_xc              function               dimer_dist            function               dipol                 function               dq                    function               drotmax               function               ebreak                function               ediff                 function               ediffg                function               efermi                partial                efermi_nedos          function               efield                function               efield_pead           function               efor                  function               eint                  function               elmin                 function               elph_decompose        function               elph_driver           function               elph_fermi_nedos      function               elph_ignore_imag_phonons  function               elph_ismear           function               elph_kspacing         function               elph_lr               function               elph_mode             function               elph_nbands           function               elph_nbands_sum       function               elph_pot_fft_mesh     function               elph_pot_generate     function               elph_pot_lattice      function               elph_prepare          function               elph_rotateprojectors  function               elph_run              function               elph_scattering_approx  function               elph_selfen_band_start  function               elph_selfen_band_start_kp  function               elph_selfen_band_stop  function               elph_selfen_band_stop_kp  function               elph_selfen_broad_tol  function               elph_selfen_carrier_den  function               elph_selfen_carrier_den_range  function               elph_selfen_carrier_per_cell  function               elph_selfen_delta     function               elph_selfen_dw        function               elph_selfen_energy_window  function               elph_selfen_fan       function               elph_selfen_g_skip    function               elph_selfen_gaps      function               elph_selfen_ikpt      function               elph_selfen_imag_skip  function               elph_selfen_kpts      function               elph_selfen_mu        function               elph_selfen_mu_range  function               elph_selfen_nw        function               elph_selfen_static    function               elph_selfen_temps     function               elph_selfen_temps_range  function               elph_selfen_wrange    function               elph_transport        function               elph_transport_dfermi_tol  function               elph_transport_driver  function               elph_transport_emax   function               elph_transport_emax_plot  function               elph_transport_emin   function               elph_transport_emin_plot  function               elph_transport_nedos  function               elph_transport_nedos_plot  function               elph_useblas          function               elph_userecip         function               elph_wf_cache_mb      function               elph_wf_cache_prefill  function               elph_wf_comm_opt      function               elph_wf_redistribute  function               elph_write_hdf5vel    function               elph_write_textvel    function               emax                  function               emin                  function               enaug                 function               encut                 function               encutfock             function               encutgw               function               encutgwsoft           function               encutlr               function               enini                 function               enmax                 function               enmin                 function               epsilon               function               estop                 function               evenonly              function               evenonlygw            function               ewald_cutoff          function               exxoep                function               falpha                function               fbias_a               function               fbias_d               function               fbias_r0              function               fdstep                function               ferdo                 function               ferwe                 function               fftwmakeplan          function               findiff               function               fmp_active            function               fmp_direction         function               fmp_period            function               fmp_snumber           function               fmp_swapnum           function               fnmin                 function               fockcorr              function               ftimedec              function               ftimeinc              function               ftimemax              function               gamma_vdw             function               gga                   function               gga_compat            function               hfalpha               function               hflmax                function               hflmaxf               function               hfrcut                function               hfscreen              function               hills_bin             function               hills_h               function               hills_w               function               hitoler               function               i_constrained_m       function               ialgo                 function               iall_in_one           function               iband                 function               ibrion                function               ibse                  function               ichain                function               icharg                function               ichibare              function               icorelevel            function               idipol                function               iepsilon              function               ifc_asr               function               ifc_lr                function               igpar                 function               ilbfgsmem             function               images                function               imix                  function               increm                function               inimix                function               iniwav                function               inmrprint             function               interactive           function               invcurv               function               iopt                  function               ipead                 function               irc_delta0            function               irc_direction         function               irc_maxstep           function               irc_minstep           function               irc_stop              function               irc_vnorm0            function               isearch               function               isif                  function               ismear                function               ispin                 function               istart                function               isym                  function               ivdw                  function               ivdw_nl               function               iwavpr                function               jacobian              function               k_multiply            function               kblock                function               kgamma                function               kpar                  function               kpoint_bse            function               kpoints_opt           function               kpoints_opt_mode      function               kpoints_opt_nkbatch   function               kpuse                 function               kspacing              function               kspacing_opt          function               ladder                function               laechg                function               lall_in_one           function               lambda                function               lanczosthr            function               langevin_gamma        function               langevin_gamma_l      function               lasph                 function               lasync                function               lattice_constraints   function               lautoscale            function               lberry                function               lblueout              function               lbone                 function               lcalceps              function               lcalcpol              function               lcharg                function               lchargh5              function               lchimag               function               lclimb                function               lcorr                 function               ldau                  function               ldauj                 function               ldaul                 function               ldauprint             function               ldautype              function               ldauu                 function               ldiag                 function               ldipol                function               ldisentangle          function               ldisentangled         function               ldmatrix              function               ldneb                 function               ldownsample           function               lefg                  function               lelf                  function               lepsilon              function               lfermigw              function               lfinite_temperature   function               lfockace              function               lfockaedft            function               lfockstd              function               lfxc                  function               lglobal               function               lh5                   function               lhartree              function               lhfcalc               function               lhyperfine            function               libmbd_alpha          function               libmbd_c6au           function               libmbd_k_grid         function               libmbd_k_grid_shift   function               libmbd_mbd_a          function               libmbd_mbd_beta       function               libmbd_method         function               libmbd_n_omega_grid   function               libmbd_parallel_mode  function               libmbd_r0au           function               libmbd_ts_d           function               libmbd_ts_sr          function               libmbd_vdw_params_kind  function               libmbd_xc             function               libxc1                partial                libxc1_pn             function               libxc2                partial                libxc2_pn             function               lintpol_kpath         function               lkpoints_opt          function               lkpoints_wan          function               lkproj                function               llineopt              function               llraug                function               lmaxfock              function               lmaxfockae            function               lmaxfockmp2           function               lmaxmix               function               lmaxmp2               function               lmaxpaw               function               lmaxtau               function               lmixtau               function               lmodelhf              function               lmono                 function               lmp2lt                function               lnabla                function               lnebcell              function               lnicsall              function               lnlrpa                function               lnmr_sym_red          function               lnmrcar               function               lnmrleg               function               lnmrshield            function               lnoaugxc              function               lnoncollinear         function               locproj               function               loptics               function               lorbit                function               lorbitalreal          function               lorbmom               function               lpard                 function               lpardh5               function               lpead                 function               lpead_sym_red         function               lphon_dispersion      function               lphon_polar           function               lphon_read_force_constants  function               lplane                function               lposnics              function               lreal                 partial                lreal_compat          function               lrhfcalc              function               lrpa                  function               lrpaforce             function               lscaaware             function               lscalapack            function               lscaler0              function               lscalu                function               lscdm                 function               lsck                  function               lscrpa                function               lscsgrad              function               lselfenergy           function               lsepb                 function               lsepk                 function               lsfbxc                function               lsingles              function               lsmp2lt               function               lsorbit               function               lsoshift              function               lspectral             function               lspectralgw           function               lspin_vdw             function               lspiral               function               lsubrot               function               lsynch5               function               ltangentold           function               ltau                  function               ltboundlibxc          function               ltemper               function               lthomas               function               ltriplet              function               ltssurf               function               ltwo_centre           function               luse_vdw              function               lusenccl              function               lvacpotav             function               lvdw                  function               lvdw_ewald            function               lvdw_onecell          function               lvdwexpansion         function               lvdwscs               function               lvgvappl              function               lvgvcalc              function               lvhar                 function               lvtot                 function               lwannier90            function               lwannier90_auto_window  function               lwannier90_run        function               lwave                 function               lwaveh5               function               lweighted             function               lwrite_mmn_amn        function               lwrite_spn            function               lwrite_unk            function               lwrite_wannier_xsf    function               lwrite_wanproj        function               lwrt_augmented_density  function               lzeroz                function               lzora                 function               m_constr              function               magmom                function               maxdis                function               maxmem                function               maxmix                function               maxmove               function               mbja                  function               mbjb                  function               mdalgo                function               metagga               function               minrot                function               mixpre                function               ml_afilt2             function               ml_calgo              function               ml_cdoub              function               ml_csig               function               ml_cslope             function               ml_ctifor             function               ml_cx                 function               ml_desc_type          function               ml_eatom_ref          function               ml_emppot_rcut        function               ml_eps_low            function               ml_eps_reg            function               ml_estblock           function               ml_ff_eatom           function               ml_ff_icouple_mb      function               ml_ff_ireg_mb         function               ml_ff_istart          function               ml_ff_lcouple_mb      function               ml_ff_lheat_mb        function               ml_ff_lmax2_mb        function               ml_ff_lmlff           function               ml_ff_lnorm1_mb       function               ml_ff_lnorm2_mb       function               ml_ff_lsic_mb         function               ml_ff_lsupervec_mb    function               ml_ff_mrb1_mb         function               ml_ff_mrb2_mb         function               ml_ff_natom_coupled_mb  function               ml_ff_rcouple_mb      function               ml_ff_rcut1_mb        function               ml_ff_rcut2_mb        function               ml_ff_sion1_mb        function               ml_ff_sion2_mb        function               ml_ff_w1_mb           function               ml_ff_w2_mb           function               ml_grace_model        function               ml_iafilt2            function               ml_ialgo_linreg       function               ml_icouple            function               ml_icriteria          function               ml_ireg               function               ml_iscale_toten       function               ml_istart             function               ml_iweight            function               ml_lafilt2            function               ml_lbasis_discard     function               ml_lcouple            function               ml_leatom             function               ml_lemppot            function               ml_lerr               function               ml_lfast              function               ml_lheat              function               ml_lib                function               ml_lmax2              function               ml_lmlff              function               ml_lsparsdes          function               ml_luse_names         function               ml_mb                 function               ml_mb_min             function               ml_mconf              function               ml_mconf_new          function               ml_mhis               function               ml_mode               function               ml_mopot_dm           function               ml_mopot_ijm          function               ml_mopot_nm           function               ml_mopot_rkm          function               ml_mopot_rm           function               ml_mrb1               function               ml_mrb2               function               ml_natom_coupled      function               ml_ncshmem            function               ml_nhyp               function               ml_nmdint             function               ml_nrank_sparsdes     function               ml_outblock           function               ml_output_mode        function               ml_rcouple            function               ml_rcut1              function               ml_rcut2              function               ml_rdes_sparsdes      function               ml_sclc_ctifor        function               ml_sigv0              function               ml_sigw0              function               ml_sion1              function               ml_sion2              function               ml_srpot_b0           function               ml_srpot_n0           function               ml_srpot_s0           function               ml_type               function               ml_w1                 function               ml_wtifor             function               ml_wtoten             function               ml_wtsif              function               msdgw_f               function               naturalo              function               nbands                function               nbands_wave           function               nbandsexact           function               nbandsgw              function               nbandso               function               nbandsv               function               nblk                  function               nblock                function               nblock_fock           function               nbmod                 function               nbseblocko            function               nbseblockv            function               nbseeig               function               ncore                 function               ncore_in_image1       function               ncrpa_bands           function               ncshmem               function               nedos                 function               nelect                function               nelm                  function               nelmall               function               nelmdl                function               nelmgw                function               nelmin                function               nfree                 function               ngx                   function               ngxf                  function               ngy                   function               ngyf                  function               ngyromag              function               ngz                   function               ngzf                  function               nhc_nchains           function               nhc_nrespa            function               nhc_ns                function               nkred                 function               nkredx                function               nkredy                function               nkredz                function               nlspline              function               nmaxfockae            function               nomega                function               nomega_dump           function               nomegapar             function               nomegar               function               npaco                 function               npar                  function               nppstr                function               nrmm                  function               nsim                  function               nstorb                function               nsubsys               function               nsw                   function               ntarget_states        function               ntaupar               function               ntemper               function               nthreads_hi           function               nthreads_lo           function               nthreads_mu           function               nucind                function               num_wann              function               nupdown               function               nwrite                function               oddonly               function               oddonlygw             function               ofield_a              function               ofield_kappa          function               ofield_q6_far         function               ofield_q6_near        function               omegamax              function               omegamin              function               omegatl               function               param1                function               param2                function               pflat                 function               phon_born_charges     function               phon_dielectric       function               phon_dos              function               phon_g_cutoff         function               phon_lbose            function               phon_lmc              function               phon_nedos            function               phon_nstruct          function               phon_ntlist           function               phon_nwrite           function               phon_sigma            function               phon_tlist            function               plevel                function               pmass                 function               pomass                function               potim                 function               prec                  function               precfock              function               proutine              function               pstress               function               psubsys               function               pthreshold            function               pyamff_conv           function               pyamff_etol           function               pyamff_fcoeff         function               pyamff_ftol           function               pyamff_maxepoch       function               pyamff_maxiter        function               pyamff_maxmove        function               pyamff_model          function               pyamff_opt            function               pyamff_swftol         function               pyamff_tol            function               qmaxfockae            function               qspiral               function               quad_efg              function               random_generator      function               random_seed           function               ropt                  function               rsmbj                 function               rwigs                 function               saxis                 function               scalee                function               scissor               function               scsrad                function               sdalpha               function               sdftd3_damping        function               sdftd3_xc             function               sdr                   function               shakemaxiter          function               shaketol              function               shaketolsoft          function               sigma                 function               skip_edotp            function               sltol                 function               smass                 function               smbj                  function               smearings             function               snl                   function               spring                function               spring_k              function               spring_r0             function               spring_v0             function               step_max              function               step_size             function               stop_on               function               symprec               function               system                function               tebeg                 function               teend                 function               tilambda              function               time                  function               timestep              function               transport_nedos       function               transport_relaxation_time  function               tsubsys               function               vacpotflat            function               value_max             function               value_min             function               vca                   function               vcaimages             function               vcutoff               function               vdw_a1                function               vdw_a2                function               vdw_alpha             function               vdw_beta              function               vdw_c6                function               vdw_c6au              function               vdw_cnradius          function               vdw_d                 function               vdw_r0                function               vdw_r0au              function               vdw_radius            function               vdw_s6                function               vdw_s8                function               vdw_s9                function               vdw_scaling           function               vdw_sr                function               vdw_sr8               function               velocity              function               voskown               function               wannier90_win         function               wc                    function               weimin                function               wrt_density           function               wrt_nmrcur            function               wrt_potential         function               xc                    function               xc_c                  function               xcm_pn                function               zab_vdw               function               zval                  function            

scalar_keywords = frozenset({'addgrid', 'aexx', 'aggac', 'aggax', 'aldac', 'aldax', 'algo', 'alpha_vdw', 'amggac', 'amggax', 'amin', 'amix', 'amix_mag', 'andersen_prob', 'antires', 'apaco', 'bandgap', 'bexx', 'bmix', 'bmix_mag', 'bparam', 'bseprec', 'ch_amplification', 'ch_lspec', 'ch_nedos', 'ch_sigma', 'checkpoint_fd', 'cll', 'cln', 'clnt', 'clz', 'cmbja', 'cmbjb', 'cmbje', 'cparam', 'cshift', 'csvr_period', 'cutoff_type', 'ddr', 'deg_threshold', 'deper', 'dfnmax', 'dfnmin', 'dftd4_model', 'dftd4_xc', 'dimer_dist', 'dq', 'drotmax', 'ebreak', 'ediff', 'ediffg', 'efermi', 'efermi_nedos', 'efield', 'elmin', 'elph_decompose', 'elph_driver', 'elph_fermi_nedos', 'elph_ignore_imag_phonons', 'elph_ismear', 'elph_kspacing', 'elph_lr', 'elph_mode', 'elph_nbands', 'elph_pot_generate', 'elph_prepare', 'elph_rotateprojectors', 'elph_run', 'elph_scattering_approx', 'elph_selfen_band_start', 'elph_selfen_band_start_kp', 'elph_selfen_band_stop', 'elph_selfen_band_stop_kp', 'elph_selfen_broad_tol', 'elph_selfen_dw', 'elph_selfen_fan', 'elph_selfen_g_skip', 'elph_selfen_gaps', 'elph_selfen_imag_skip', 'elph_selfen_nw', 'elph_selfen_static', 'elph_selfen_wrange', 'elph_transport', 'elph_transport_dfermi_tol', 'elph_transport_driver', 'elph_transport_emax', 'elph_transport_emax_plot', 'elph_transport_emin', 'elph_transport_emin_plot', 'elph_transport_nedos', 'elph_transport_nedos_plot', 'elph_useblas', 'elph_userecip', 'elph_wf_cache_mb', 'elph_wf_cache_prefill', 'elph_wf_comm_opt', 'elph_wf_redistribute', 'elph_write_hdf5vel', 'elph_write_textvel', 'emax', 'emin', 'enaug', 'encut', 'encutfock', 'encutgw', 'encutgwsoft', 'encutlr', 'enini', 'enmax', 'enmin', 'epsilon', 'estop', 'evenonly', 'evenonlygw', 'ewald_cutoff', 'exxoep', 'falpha', 'fdstep', 'fftwmakeplan', 'findiff', 'fmp_direction', 'fmp_period', 'fmp_snumber', 'fmp_swapnum', 'fnmin', 'fockcorr', 'ftimedec', 'ftimeinc', 'ftimemax', 'gamma_vdw', 'gga', 'gga_compat', 'hfalpha', 'hflmax', 'hflmaxf', 'hfrcut', 'hfscreen', 'hills_bin', 'hills_h', 'hills_w', 'hitoler', 'i_constrained_m', 'ialgo', 'iall_in_one', 'ibrion', 'ibse', 'ichain', 'icharg', 'ichibare', 'icorelevel', 'idipol', 'iepsilon', 'ifc_asr', 'ifc_lr', 'igpar', 'ilbfgsmem', 'images', 'imix', 'inimix', 'iniwav', 'inmrprint', 'interactive', 'invcurv', 'iopt', 'ipead', 'irc_delta0', 'irc_direction', 'irc_maxstep', 'irc_minstep', 'irc_stop', 'irc_vnorm0', 'isearch', 'isif', 'ismear', 'ispin', 'istart', 'isym', 'ivdw', 'ivdw_nl', 'iwavpr', 'jacobian', 'kblock', 'kgamma', 'kpar', 'kpoints_opt', 'kpoints_opt_mode', 'kpoints_opt_nkbatch', 'kspacing', 'kspacing_opt', 'ladder', 'laechg', 'lall_in_one', 'lambda', 'lanczosthr', 'langevin_gamma_l', 'lasph', 'lasync', 'lautoscale', 'lberry', 'lblueout', 'lbone', 'lcalceps', 'lcalcpol', 'lcharg', 'lchargh5', 'lchimag', 'lclimb', 'lcorr', 'ldau', 'ldauprint', 'ldautype', 'ldiag', 'ldipol', 'ldisentangle', 'ldisentangled', 'ldmatrix', 'ldneb', 'ldownsample', 'lefg', 'lelf', 'lepsilon', 'lfermigw', 'lfinite_temperature', 'lfockace', 'lfockaedft', 'lfockstd', 'lfxc', 'lglobal', 'lh5', 'lhartree', 'lhfcalc', 'lhyperfine', 'libmbd_k_grid_shift', 'libmbd_mbd_a', 'libmbd_mbd_beta', 'libmbd_method', 'libmbd_n_omega_grid', 'libmbd_parallel_mode', 'libmbd_ts_d', 'libmbd_ts_sr', 'libmbd_vdw_params_kind', 'libmbd_xc', 'libxc1', 'libxc1_pn', 'libxc2', 'libxc2_pn', 'lintpol_kpath', 'lkpoints_opt', 'lkpoints_wan', 'lkproj', 'llineopt', 'llraug', 'lmaxfock', 'lmaxfockae', 'lmaxfockmp2', 'lmaxmix', 'lmaxmp2', 'lmaxpaw', 'lmaxtau', 'lmixtau', 'lmodelhf', 'lmono', 'lmp2lt', 'lnabla', 'lnebcell', 'lnicsall', 'lnlrpa', 'lnmr_sym_red', 'lnmrcar', 'lnmrleg', 'lnmrshield', 'lnoaugxc', 'lnoncollinear', 'locproj', 'loptics', 'lorbit', 'lorbitalreal', 'lorbmom', 'lpard', 'lpardh5', 'lpead', 'lpead_sym_red', 'lphon_dispersion', 'lphon_polar', 'lphon_read_force_constants', 'lplane', 'lposnics', 'lreal', 'lreal_compat', 'lrhfcalc', 'lrpa', 'lrpaforce', 'lscaaware', 'lscalapack', 'lscaler0', 'lscalu', 'lscdm', 'lsck', 'lscrpa', 'lscsgrad', 'lselfenergy', 'lsepb', 'lsepk', 'lsfbxc', 'lsingles', 'lsmp2lt', 'lsorbit', 'lsoshift', 'lspectral', 'lspectralgw', 'lspin_vdw', 'lspiral', 'lsubrot', 'lsynch5', 'ltangentold', 'ltau', 'ltboundlibxc', 'ltemper', 'lthomas', 'ltriplet', 'ltssurf', 'ltwo_centre', 'luse_vdw', 'lusenccl', 'lvacpotav', 'lvdw', 'lvdw_ewald', 'lvdwexpansion', 'lvdwscs', 'lvgvappl', 'lvgvcalc', 'lvhar', 'lvtot', 'lwannier90', 'lwannier90_auto_window', 'lwannier90_run', 'lwave', 'lwaveh5', 'lweighted', 'lwrite_mmn_amn', 'lwrite_spn', 'lwrite_unk', 'lwrite_wannier_xsf', 'lwrite_wanproj', 'lwrt_augmented_density', 'lzeroz', 'lzora', 'maxdis', 'maxmem', 'maxmix', 'maxmove', 'mbja', 'mbjb', 'mdalgo', 'metagga', 'minrot', 'mixpre', 'ml_afilt2', 'ml_calgo', 'ml_cdoub', 'ml_csig', 'ml_cslope', 'ml_ctifor', 'ml_cx', 'ml_desc_type', 'ml_emppot_rcut', 'ml_eps_low', 'ml_eps_reg', 'ml_estblock', 'ml_ff_icouple_mb', 'ml_ff_ireg_mb', 'ml_ff_istart', 'ml_ff_lcouple_mb', 'ml_ff_lheat_mb', 'ml_ff_lmax2_mb', 'ml_ff_lmlff', 'ml_ff_lnorm1_mb', 'ml_ff_lnorm2_mb', 'ml_ff_lsic_mb', 'ml_ff_lsupervec_mb', 'ml_ff_mrb1_mb', 'ml_ff_mrb2_mb', 'ml_ff_natom_coupled_mb', 'ml_ff_rcouple_mb', 'ml_ff_rcut1_mb', 'ml_ff_rcut2_mb', 'ml_ff_sion1_mb', 'ml_ff_sion2_mb', 'ml_ff_w1_mb', 'ml_ff_w2_mb', 'ml_grace_model', 'ml_iafilt2', 'ml_ialgo_linreg', 'ml_icriteria', 'ml_ireg', 'ml_iscale_toten', 'ml_istart', 'ml_iweight', 'ml_lafilt2', 'ml_lbasis_discard', 'ml_lcouple', 'ml_leatom', 'ml_lemppot', 'ml_lerr', 'ml_lfast', 'ml_lheat', 'ml_lib', 'ml_lmax2', 'ml_lmlff', 'ml_lsparsdes', 'ml_luse_names', 'ml_mb', 'ml_mb_min', 'ml_mconf', 'ml_mconf_new', 'ml_mhis', 'ml_mode', 'ml_mopot_dm', 'ml_mopot_nm', 'ml_mopot_rkm', 'ml_mopot_rm', 'ml_mrb1', 'ml_mrb2', 'ml_natom_coupled', 'ml_ncshmem', 'ml_nhyp', 'ml_nmdint', 'ml_nrank_sparsdes', 'ml_outblock', 'ml_output_mode', 'ml_rcouple', 'ml_rcut1', 'ml_rcut2', 'ml_rdes_sparsdes', 'ml_sclc_ctifor', 'ml_sigv0', 'ml_sigw0', 'ml_sion1', 'ml_sion2', 'ml_srpot_b0', 'ml_srpot_n0', 'ml_srpot_s0', 'ml_type', 'ml_w1', 'ml_wtifor', 'ml_wtoten', 'ml_wtsif', 'msdgw_f', 'naturalo', 'nbands', 'nbands_wave', 'nbandsexact', 'nbandsgw', 'nbandso', 'nbandsv', 'nblk', 'nblock', 'nblock_fock', 'nbmod', 'nbseblocko', 'nbseblockv', 'nbseeig', 'ncore', 'ncore_in_image1', 'ncshmem', 'nedos', 'nelect', 'nelm', 'nelmall', 'nelmdl', 'nelmgw', 'nelmin', 'nfree', 'ngx', 'ngxf', 'ngy', 'ngyf', 'ngz', 'ngzf', 'nhc_nchains', 'nhc_nrespa', 'nhc_ns', 'nkred', 'nkredx', 'nkredy', 'nkredz', 'nlspline', 'nmaxfockae', 'nomega', 'nomega_dump', 'nomegapar', 'nomegar', 'npaco', 'npar', 'nppstr', 'nrmm', 'nsim', 'nstorb', 'nsw', 'ntaupar', 'ntemper', 'nthreads_hi', 'nthreads_lo', 'nthreads_mu', 'nucind', 'num_wann', 'nupdown', 'nwrite', 'oddonly', 'oddonlygw', 'ofield_a', 'ofield_kappa', 'ofield_q6_far', 'ofield_q6_near', 'omegamax', 'omegamin', 'omegatl', 'param1', 'param2', 'pflat', 'phon_dos', 'phon_g_cutoff', 'phon_lbose', 'phon_lmc', 'phon_nedos', 'phon_nstruct', 'phon_ntlist', 'phon_nwrite', 'phon_sigma', 'plevel', 'pmass', 'potim', 'prec', 'precfock', 'proutine', 'pstress', 'pthreshold', 'pyamff_conv', 'pyamff_etol', 'pyamff_fcoeff', 'pyamff_ftol', 'pyamff_maxepoch', 'pyamff_maxiter', 'pyamff_maxmove', 'pyamff_model', 'pyamff_opt', 'pyamff_swftol', 'pyamff_tol', 'random_generator', 'rsmbj', 'scalee', 'scissor', 'scsrad', 'sdalpha', 'sdftd3_damping', 'sdftd3_xc', 'sdr', 'shakemaxiter', 'shaketol', 'shaketolsoft', 'sigma', 'skip_edotp', 'sltol', 'smass', 'smbj', 'snl', 'spring', 'step_max', 'step_size', 'stop_on', 'symprec', 'system', 'tebeg', 'teend', 'tilambda', 'time', 'timestep', 'transport_nedos', 'transport_relaxation_time', 'vacpotflat', 'vcaimages', 'vcutoff', 'vdw_a1', 'vdw_a2', 'vdw_beta', 'vdw_cnradius', 'vdw_d', 'vdw_radius', 'vdw_s6', 'vdw_s8', 'vdw_s9', 'vdw_scaling', 'vdw_sr', 'vdw_sr8', 'velocity', 'voskown', 'wannier90_win', 'wc', 'weimin', 'wrt_density', 'wrt_nmrcur', 'wrt_potential', 'xc', 'xcm_pn', 'zab_vdw', 'zval'})

write_value = addgrid               function               aexx                  function               aggac                 function               aggax                 function               aldac                 function               aldax                 function               algo                  function               alpha_vdw             function               amggac                function               amggax                function               amin                  function               amix                  function               amix_mag              function               andersen_prob         function               antires               function               apaco                 function               bandgap               function               bext                  partial                bexx                  function               bmix                  function               bmix_mag              function               bparam                function               bseelectron           function               bsehole               function               bseprec               function               ch_amplification      function               ch_lspec              function               ch_nedos              function               ch_sigma              function               checkpoint_fd         function               cll                   function               cln                   function               clnt                  function               clz                   function               cmbj                  function               cmbja                 function               cmbjb                 function               cmbje                 function               cparam                function               cshift                function               csvr_period           function               cutoff_mu             function               cutoff_sigma          function               cutoff_type           function               ddr                   function               deg_threshold         function               deper                 function               dfnmax                function               dfnmin                function               dftd4_model           function               dftd4_xc              function               dimer_dist            function               dipol                 function               dq                    function               drotmax               function               ebreak                function               ediff                 function               ediffg                function               efermi                partial                efermi_nedos          function               efield                function               efield_pead           function               efor                  function               eint                  function               elmin                 function               elph_decompose        function               elph_driver           function               elph_fermi_nedos      function               elph_ignore_imag_phonons  function               elph_ismear           function               elph_kspacing         function               elph_lr               function               elph_mode             function               elph_nbands           function               elph_nbands_sum       function               elph_pot_fft_mesh     function               elph_pot_generate     function               elph_pot_lattice      function               elph_prepare          function               elph_rotateprojectors  function               elph_run              function               elph_scattering_approx  function               elph_selfen_band_start  function               elph_selfen_band_start_kp  function               elph_selfen_band_stop  function               elph_selfen_band_stop_kp  function               elph_selfen_broad_tol  function               elph_selfen_carrier_den  function               elph_selfen_carrier_den_range  function               elph_selfen_carrier_per_cell  function               elph_selfen_delta     function               elph_selfen_dw        function               elph_selfen_energy_window  function               elph_selfen_fan       function               elph_selfen_g_skip    function               elph_selfen_gaps      function               elph_selfen_ikpt      function               elph_selfen_imag_skip  function               elph_selfen_kpts      function               elph_selfen_mu        function               elph_selfen_mu_range  function               elph_selfen_nw        function               elph_selfen_static    function               elph_selfen_temps     function               elph_selfen_temps_range  function               elph_selfen_wrange    function               elph_transport        function               elph_transport_dfermi_tol  function               elph_transport_driver  function               elph_transport_emax   function               elph_transport_emax_plot  function               elph_transport_emin   function               elph_transport_emin_plot  function               elph_transport_nedos  function               elph_transport_nedos_plot  function               elph_useblas          function               elph_userecip         function               elph_wf_cache_mb      function               elph_wf_cache_prefill  function               elph_wf_comm_opt      function               elph_wf_redistribute  function               elph_write_hdf5vel    function               elph_write_textvel    function               emax                  function               emin                  function               enaug                 function               encut                 function               encutfock             function               encutgw               function               encutgwsoft           function               encutlr               function               enini                 function               enmax                 function               enmin                 function               epsilon               function               estop                 function               evenonly              function               evenonlygw            function               ewald_cutoff          function               exxoep                function               falpha                function               fbias_a               function               fbias_d               function               fbias_r0              function               fdstep                function               ferdo                 function               ferwe                 function               fftwmakeplan          function               findiff               function               fmp_active            function               fmp_direction         function               fmp_period            function               fmp_snumber           function               fmp_swapnum           function               fnmin                 function               fockcorr              function               ftimedec              function               ftimeinc              function               ftimemax              function               gamma_vdw             function               gga                   function               gga_compat            function               hfalpha               function               hflmax                function               hflmaxf               function               hfrcut                function               hfscreen              function               hills_bin             function               hills_h               function               hills_w               function               hitoler               function               i_constrained_m       function               ialgo                 function               iall_in_one           function               iband                 function               ibrion                function               ibse                  function               ichain                function               icharg                function               ichibare              function               icorelevel            function               idipol                function               iepsilon              function               ifc_asr               function               ifc_lr                function               igpar                 function               ilbfgsmem             function               images                function               imix                  function               increm                function               inimix                function               iniwav                function               inmrprint             function               interactive           function               invcurv               function               iopt                  function               ipead                 function               irc_delta0            function               irc_direction         function               irc_maxstep           function               irc_minstep           function               irc_stop              function               irc_vnorm0            function               isearch               function               isif                  function               ismear                function               ispin                 function               istart                function               isym                  function               ivdw                  function               ivdw_nl               function               iwavpr                function               jacobian              function               k_multiply            function               kblock                function               kgamma                function               kpar                  function               kpoint_bse            function               kpoints_opt           function               kpoints_opt_mode      function               kpoints_opt_nkbatch   function               kpuse                 function               kspacing              function               kspacing_opt          function               ladder                function               laechg                function               lall_in_one           function               lambda                function               lanczosthr            function               langevin_gamma        function               langevin_gamma_l      function               lasph                 function               lasync                function               lattice_constraints   function               lautoscale            function               lberry                function               lblueout              function               lbone                 function               lcalceps              function               lcalcpol              function               lcharg                function               lchargh5              function               lchimag               function               lclimb                function               lcorr                 function               ldau                  function               ldauj                 function               ldaul                 function               ldauprint             function               ldautype              function               ldauu                 function               ldiag                 function               ldipol                function               ldisentangle          function               ldisentangled         function               ldmatrix              function               ldneb                 function               ldownsample           function               lefg                  function               lelf                  function               lepsilon              function               lfermigw              function               lfinite_temperature   function               lfockace              function               lfockaedft            function               lfockstd              function               lfxc                  function               lglobal               function               lh5                   function               lhartree              function               lhfcalc               function               lhyperfine            function               libmbd_alpha          function               libmbd_c6au           function               libmbd_k_grid         function               libmbd_k_grid_shift   function               libmbd_mbd_a          function               libmbd_mbd_beta       function               libmbd_method         function               libmbd_n_omega_grid   function               libmbd_parallel_mode  function               libmbd_r0au           function               libmbd_ts_d           function               libmbd_ts_sr          function               libmbd_vdw_params_kind  function               libmbd_xc             function               libxc1                partial                libxc1_pn             function               libxc2                partial                libxc2_pn             function               lintpol_kpath         function               lkpoints_opt          function               lkpoints_wan          function               lkproj                function               llineopt              function               llraug                function               lmaxfock              function               lmaxfockae            function               lmaxfockmp2           function               lmaxmix               function               lmaxmp2               function               lmaxpaw               function               lmaxtau               function               lmixtau               function               lmodelhf              function               lmono                 function               lmp2lt                function               lnabla                function               lnebcell              function               lnicsall              function               lnlrpa                function               lnmr_sym_red          function               lnmrcar               function               lnmrleg               function               lnmrshield            function               lnoaugxc              function               lnoncollinear         function               locproj               function               loptics               function               lorbit                function               lorbitalreal          function               lorbmom               function               lpard                 function               lpardh5               function               lpead                 function               lpead_sym_red         function               lphon_dispersion      function               lphon_polar           function               lphon_read_force_constants  function               lplane                function               lposnics              function               lreal                 partial                lreal_compat          function               lrhfcalc              function               lrpa                  function               lrpaforce             function               lscaaware             function               lscalapack            function               lscaler0              function               lscalu                function               lscdm                 function               lsck                  function               lscrpa                function               lscsgrad              function               lselfenergy           function               lsepb                 function               lsepk                 function               lsfbxc                function               lsingles              function               lsmp2lt               function               lsorbit               function               lsoshift              function               lspectral             function               lspectralgw           function               lspin_vdw             function               lspiral               function               lsubrot               function               lsynch5               function               ltangentold           function               ltau                  function               ltboundlibxc          function               ltemper               function               lthomas               function               ltriplet              function               ltssurf               function               ltwo_centre           function               luse_vdw              function               lusenccl              function               lvacpotav             function               lvdw                  function               lvdw_ewald            function               lvdw_onecell          function               lvdwexpansion         function               lvdwscs               function               lvgvappl              function               lvgvcalc              function               lvhar                 function               lvtot                 function               lwannier90            function               lwannier90_auto_window  function               lwannier90_run        function               lwave                 function               lwaveh5               function               lweighted             function               lwrite_mmn_amn        function               lwrite_spn            function               lwrite_unk            function               lwrite_wannier_xsf    function               lwrite_wanproj        function               lwrt_augmented_density  function               lzeroz                function               lzora                 function               m_constr              function               magmom                function               maxdis                function               maxmem                function               maxmix                function               maxmove               function               mbja                  function               mbjb                  function               mdalgo                function               metagga               function               minrot                function               mixpre                function               ml_afilt2             function               ml_calgo              function               ml_cdoub              function               ml_csig               function               ml_cslope             function               ml_ctifor             function               ml_cx                 function               ml_desc_type          function               ml_eatom_ref          function               ml_emppot_rcut        function               ml_eps_low            function               ml_eps_reg            function               ml_estblock           function               ml_ff_eatom           function               ml_ff_icouple_mb      function               ml_ff_ireg_mb         function               ml_ff_istart          function               ml_ff_lcouple_mb      function               ml_ff_lheat_mb        function               ml_ff_lmax2_mb        function               ml_ff_lmlff           function               ml_ff_lnorm1_mb       function               ml_ff_lnorm2_mb       function               ml_ff_lsic_mb         function               ml_ff_lsupervec_mb    function               ml_ff_mrb1_mb         function               ml_ff_mrb2_mb         function               ml_ff_natom_coupled_mb  function               ml_ff_rcouple_mb      function               ml_ff_rcut1_mb        function               ml_ff_rcut2_mb        function               ml_ff_sion1_mb        function               ml_ff_sion2_mb        function               ml_ff_w1_mb           function               ml_ff_w2_mb           function               ml_grace_model        function               ml_iafilt2            function               ml_ialgo_linreg       function               ml_icouple            function               ml_icriteria          function               ml_ireg               function               ml_iscale_toten       function               ml_istart             function               ml_iweight            function               ml_lafilt2            function               ml_lbasis_discard     function               ml_lcouple            function               ml_leatom             function               ml_lemppot            function               ml_lerr               function               ml_lfast              function               ml_lheat              function               ml_lib                function               ml_lmax2              function               ml_lmlff              function               ml_lsparsdes          function               ml_luse_names         function               ml_mb                 function               ml_mb_min             function               ml_mconf              function               ml_mconf_new          function               ml_mhis               function               ml_mode               function               ml_mopot_dm           function               ml_mopot_ijm          function               ml_mopot_nm           function               ml_mopot_rkm          function               ml_mopot_rm           function               ml_mrb1               function               ml_mrb2               function               ml_natom_coupled      function               ml_ncshmem            function               ml_nhyp               function               ml_nmdint             function               ml_nrank_sparsdes     function               ml_outblock           function               ml_output_mode        function               ml_rcouple            function               ml_rcut1              function               ml_rcut2              function               ml_rdes_sparsdes      function               ml_sclc_ctifor        function               ml_sigv0              function               ml_sigw0              function               ml_sion1              function               ml_sion2              function               ml_srpot_b0           function               ml_srpot_n0           function               ml_srpot_s0           function               ml_type               function               ml_w1                 function               ml_wtifor             function               ml_wtoten             function               ml_wtsif              function               msdgw_f               function               naturalo              function               nbands                function               nbands_wave           function               nbandsexact           function               nbandsgw              function               nbandso               function               nbandsv               function               nblk                  function               nblock                function               nblock_fock           function               nbmod                 function               nbseblocko            function               nbseblockv            function               nbseeig               function               ncore                 function               ncore_in_image1       function               ncrpa_bands           function               ncshmem               function               nedos                 function               nelect                function               nelm                  function               nelmall               function               nelmdl                function               nelmgw                function               nelmin                function               nfree                 function               ngx                   function               ngxf                  function               ngy                   function               ngyf                  function               ngyromag              function               ngz                   function               ngzf                  function               nhc_nchains           function               nhc_nrespa            function               nhc_ns                function               nkred                 function               nkredx                function               nkredy                function               nkredz                function               nlspline              function               nmaxfockae            function               nomega                function               nomega_dump           function               nomegapar             function               nomegar               function               npaco                 function               npar                  function               nppstr                function               nrmm                  function               nsim                  function               nstorb                function               nsubsys               function               nsw                   function               ntarget_states        function               ntaupar               function               ntemper               function               nthreads_hi           function               nthreads_lo           function               nthreads_mu           function               nucind                function               num_wann              function               nupdown               function               nwrite                function               oddonly               function               oddonlygw             function               ofield_a              function               ofield_kappa          function               ofield_q6_far         function               ofield_q6_near        function               omegamax              function               omegamin              function               omegatl               function               param1                function               param2                function               pflat                 function               phon_born_charges     function               phon_dielectric       function               phon_dos              function               phon_g_cutoff         function               phon_lbose            function               phon_lmc              function               phon_nedos            function               phon_nstruct          function               phon_ntlist           function               phon_nwrite           function               phon_sigma            function               phon_tlist            function               plevel                function               pmass                 function               pomass                function               potim                 function               prec                  function               precfock              function               proutine              function               pstress               function               psubsys               function               pthreshold            function               pyamff_conv           function               pyamff_etol           function               pyamff_fcoeff         function               pyamff_ftol           function               pyamff_maxepoch       function               pyamff_maxiter        function               pyamff_maxmove        function               pyamff_model          function               pyamff_opt            function               pyamff_swftol         function               pyamff_tol            function               qmaxfockae            function               qspiral               function               quad_efg              function               random_generator      function               random_seed           function               ropt                  function               rsmbj                 function               rwigs                 function               saxis                 function               scalee                function               scissor               function               scsrad                function               sdalpha               function               sdftd3_damping        function               sdftd3_xc             function               sdr                   function               shakemaxiter          function               shaketol              function               shaketolsoft          function               sigma                 function               skip_edotp            function               sltol                 function               smass                 function               smbj                  function               smearings             function               snl                   function               spring                function               spring_k              function               spring_r0             function               spring_v0             function               step_max              function               step_size             function               stop_on               function               symprec               function               system                function               tebeg                 function               teend                 function               tilambda              function               time                  function               timestep              function               transport_nedos       function               transport_relaxation_time  function               tsubsys               function               vacpotflat            function               value_max             function               value_min             function               vca                   function               vcaimages             function               vcutoff               function               vdw_a1                function               vdw_a2                function               vdw_alpha             function               vdw_beta              function               vdw_c6                function               vdw_c6au              function               vdw_cnradius          function               vdw_d                 function               vdw_r0                function               vdw_r0au              function               vdw_radius            function               vdw_s6                function               vdw_s8                function               vdw_s9                function               vdw_scaling           function               vdw_sr                function               vdw_sr8               function               velocity              function               voskown               function               wannier90_win         function               wc                    function               weimin                function               wrt_density           function               wrt_nmrcur            function               wrt_potential         function               xc                    function               xc_c                  function               xcm_pn                function               zab_vdw               function               zval                  function            

class nexus.vasp_input.Stopcar(filepath=None)

Bases: VKeywordFile

Represent a VASP STOPCAR file.

Attributes:

keyword_classification

Methods

copy()
save([filepath])

assign
assign_block_construct
block_field_type
block_schema
class_init
clear
error
extract_block_constructs
get_path
is_block_name
items
keys
load
nxs_print
preprocess_multiline_strings
read
read_block_construct
read_text
remove_comment
update
values
warn
write
write_block_construct
write_text

keywords = frozenset({'labort', 'lstop'})

bools = frozenset({'labort', 'lstop'})

array_keywords = frozenset({})

assign_value = labort                function               lstop                 function            

bool_arrays = frozenset({})

dtype = labort                str                    lstop                 str                 

int_arrays = frozenset({})

ints = frozenset({})

kw_arrays = ('int_arrays', 'real_arrays', 'bool_arrays')

kw_fields = ('ints', 'reals', 'bools', 'strings', 'int_arrays', 'real_arrays', 'bool_arrays', 'keywords', 'unsupported')

kw_scalars = ('ints', 'reals', 'bools', 'strings')

read_value = labort                function               lstop                 function            

real_arrays = frozenset({})

reals = frozenset({})

scalar_keywords = frozenset({'labort', 'lstop'})

strings = frozenset({})

unsupported = frozenset({})

write_value = labort                function               lstop                 function            

class nexus.vasp_input.Iconst(filepath=None)

Bases: VFormattedFile

Represent geometric constraints in an ICONST file.

Methods

copy()
save([filepath])

clear
error
get_path
is_empty
items
join
keys
load
nxs_print
preprocess_multiline_strings
read
read_lines
read_text
remove_comment
update
values
warn
write
write_text

read_text(text, filepath='')

write_text(filepath='')

class nexus.vasp_input.Kpoints(filepath=None)

Bases: VFormattedFile

Represent Brillouin-zone sampling in a KPOINTS file.

Methods

copy()
save([filepath])

clear
coord_options
error
get_path
is_empty
items
join
keys
load
nxs_print
preprocess_multiline_strings
read
read_lines
read_text
remove_comment
update
values
warn
write
write_text

centering_options = a                     str                    g                     str                    m                     str                 

coord_options(cselect)

read_text(text, filepath='')

write_text(filepath='')

class nexus.vasp_input.KpointsOpt(filepath=None)

Bases: Kpoints

Represent a VASP KPOINTS_OPT file.

Methods

copy()
save([filepath])

clear
coord_options
error
get_path
is_empty
items
join
keys
load
nxs_print
preprocess_multiline_strings
read
read_lines
read_text
remove_comment
update
values
warn
write
write_text

class nexus.vasp_input.KpointsElph(filepath=None)

Bases: Kpoints

Represent a VASP KPOINTS_ELPH file.

Methods

copy()
save([filepath])

clear
coord_options
error
get_path
is_empty
items
join
keys
load
nxs_print
preprocess_multiline_strings
read
read_lines
read_text
remove_comment
update
values
warn
write
write_text

class nexus.vasp_input.KpointsWan(filepath=None)

Bases: Kpoints

Represent a VASP KPOINTS_WAN file.

Methods

copy()
save([filepath])

clear
coord_options
error
get_path
is_empty
items
join
keys
load
nxs_print
preprocess_multiline_strings
read
read_lines
read_text
remove_comment
update
values
warn
write
write_text

class nexus.vasp_input.Qpoints(filepath=None)

Bases: Kpoints

Represent phonon sampling in a QPOINTS file.

Methods

copy()
save([filepath])

clear
coord_options
error
get_path
is_empty
items
join
keys
load
nxs_print
preprocess_multiline_strings
read
read_lines
read_text
remove_comment
update
values
warn
write
write_text

class nexus.vasp_input.Penaltypot(filepath=None)

Bases: VFormattedFile

Represent bias potentials in a PENALTYPOT file.

Methods

copy()
save([filepath])

clear
error
get_path
is_empty
items
join
keys
load
nxs_print
preprocess_multiline_strings
read
read_lines
read_text
remove_comment
update
values
warn
write
write_text

read_text(text, filepath='')

write_text(filepath='')

class nexus.vasp_input.Irccar(filepath=None)

Bases: VFormattedFile

Represent a discretized path in an IRCCAR file.

Methods

copy()
save([filepath])

clear
error
get_path
is_empty
items
join
keys
load
nxs_print
preprocess_multiline_strings
read
read_lines
read_text
remove_comment
update
values
warn
write
write_text

read_text(text, filepath='')

write_text(filepath='')

nexus.vasp_input.Ircar

alias of Irccar

class nexus.vasp_input.VRawFile(filepath=None)

Bases: VFormattedFile

Preserve a VASP text file without interpreting it.

Methods

copy()
save([filepath])

clear
error
get_path
is_empty
items
join
keys
load
nxs_print
preprocess_multiline_strings
read
read_lines
read_text
remove_comment
update
values
warn
write
write_text

read_text(text, filepath='')

write_text(filepath='')

class nexus.vasp_input.Hessemat(filepath=None)

Bases: VRawFile

Represent a VASP HESSEMAT file.

Methods

copy()
save([filepath])

clear
error
get_path
is_empty
items
join
keys
load
nxs_print
preprocess_multiline_strings
read
read_lines
read_text
remove_comment
update
values
warn
write
write_text

class nexus.vasp_input.Gamma(filepath=None)

Bases: VRawFile

Represent a VASP GAMMA file.

Methods

copy()
save([filepath])

clear
error
get_path
is_empty
items
join
keys
load
nxs_print
preprocess_multiline_strings
read
read_lines
read_text
remove_comment
update
values
warn
write
write_text

class nexus.vasp_input.Wanproj(filepath=None)

Bases: VRawFile

Represent a VASP WANPROJ file.

Methods

copy()
save([filepath])

clear
error
get_path
is_empty
items
join
keys
load
nxs_print
preprocess_multiline_strings
read
read_lines
read_text
remove_comment
update
values
warn
write
write_text

class nexus.vasp_input.MlAb(filepath=None)

Bases: VRawFile

Represent a VASP ML_AB file.

Methods

copy()
save([filepath])

clear
error
get_path
is_empty
items
join
keys
load
nxs_print
preprocess_multiline_strings
read
read_lines
read_text
remove_comment
update
values
warn
write
write_text

class nexus.vasp_input.MlFf(filepath=None)

Bases: VRawFile

Represent a VASP ML_FF file.

Methods

copy()
save([filepath])

clear
error
get_path
is_empty
items
join
keys
load
nxs_print
preprocess_multiline_strings
read
read_lines
read_text
remove_comment
update
values
warn
write
write_text

class nexus.vasp_input.Dynmatfull(filepath=None)

Bases: VRawFile

Represent a VASP DYNMATFULL file.

Methods

copy()
save([filepath])

clear
error
get_path
is_empty
items
join
keys
load
nxs_print
preprocess_multiline_strings
read
read_lines
read_text
remove_comment
update
values
warn
write
write_text

class nexus.vasp_input.Chgcar(filepath=None)

Bases: VRawFile

Represent a VASP CHGCAR file.

Methods

copy()
save([filepath])

clear
error
get_path
is_empty
items
join
keys
load
nxs_print
preprocess_multiline_strings
read
read_lines
read_text
remove_comment
update
values
warn
write
write_text

class nexus.vasp_input.Taucar(filepath=None)

Bases: VRawFile

Represent a VASP TAUCAR file.

Methods

copy()
save([filepath])

clear
error
get_path
is_empty
items
join
keys
load
nxs_print
preprocess_multiline_strings
read
read_lines
read_text
remove_comment
update
values
warn
write
write_text

class nexus.vasp_input.Poscar(filepath=None)

Bases: VFormattedFile

Represent a VASP POSCAR file.

Methods

copy()
save([filepath])

change_specifier
check_complete
clear
error
get_path
is_empty
items
join
keys
load
nxs_print
preprocess_multiline_strings
read
read_lines
read_text
remove_comment
update
values
warn
write
write_text

bool_map = mappingproxy({True: 'T', False: 'F'})

change_specifier(specifier, vasp_input_class)

read_text(text, filepath='')

write_text(filepath='')

check_complete(*, exit=True)

class nexus.vasp_input.NebPoscars

Bases: Vobj

Manage POSCAR files for a chain of NEB images.

Methods

copy()
save([filepath])

clear
error
get_path
items
keys
load
nxs_print
read
update
values
warn
write

read(filepath)

write(filepath)

class nexus.vasp_input.Potcar(filepath=None, files=None)

Bases: VFormattedFile

Represent concatenated datasets in a POTCAR file.

Methods

copy()
save([filepath])

clear
error
get_path
is_empty
items
join
keys
label_to_potcar_name
load
nxs_print
pot_info
preprocess_multiline_strings
read
read_lines
read_text
remove_comment
update
values
warn
write
write_text

read_text(text, filepath='')

write_text(filepath='')

pot_info()

label_to_potcar_name(label)

load()

class nexus.vasp_input.VaspInput(filepath=None, prefix='', postfix='')

Bases: SimulationInput, Vobj

Collect the input files for a VASP calculation.

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.
save([filepath])
validate(*[, runnable, exit])	Check VASP input completeness and cross-file consistency.

clear
error
get_path
incorporate_system
is_valid
items
keys
leave
load
mem_usage
performing_neb
performing_relax
producing_structure
read
read_file_text
read_text
return_structure
return_system
run_type
set_potcar
setup_neb
update
values
warn
write
write_file_text
write_text

all_inputs = ('CHGCAR', 'DYNMATFULL', 'GAMMA', 'HESSEMAT', 'ICONST', 'INCAR', 'IRCCAR', 'KPOINTS', 'KPOINTS_ELPH', 'KPOINTS_OPT', 'KPOINTS_WAN', 'ML_AB', 'ML_FF', 'PENALTYPOT', 'POSCAR', 'POTCAR', 'QPOINTS', 'STOPCAR', 'TAUCAR', 'WANPROJ', 'WAVEDER')

all_outputs = ('IBZKPT', 'LOCPOT', 'PRJCAR', 'PCDAT', 'ELFCAR', 'TMPCAR', 'DOSCAR', 'CHGCAR', 'CONTCAR', 'HILLSPOT', 'PROCAR', 'EIGENVAL', 'WAVECAR', 'REPORT', 'CHG', 'OUTCAR', 'PROOUT', 'XDATCAR', 'vasprun.xml', 'OSZICAR')

input_files = chgcar                type                   dynmatfull            type                   gamma                 type                   hessemat              type                   iconst                type                   incar                 type                   irccar                type                   kpoints               type                   kpoints_elph          type                   kpoints_opt           type                   kpoints_wan           type                   ml_ab                 type                   ml_ff                 type                   penaltypot            type                   poscar                type                   potcar                type                   qpoints               type                   stopcar               type                   taucar                type                   wanproj               type                

keyword_files = incar                 type                   stopcar               type                

vasp_save_files = ('CHGCAR', 'DYNMATFULL', 'GAMMA', 'HESSEMAT', 'ICONST', 'INCAR', 'IRCCAR', 'KPOINTS', 'KPOINTS_ELPH', 'KPOINTS_OPT', 'KPOINTS_WAN', 'ML_AB', 'ML_FF', 'PENALTYPOT', 'POSCAR', 'POTCAR', 'QPOINTS', 'STOPCAR', 'TAUCAR', 'WANPROJ', 'WAVEDER', 'IBZKPT', 'LOCPOT', 'PRJCAR', 'PCDAT', 'ELFCAR', 'TMPCAR', 'DOSCAR', 'CHGCAR', 'CONTCAR', 'HILLSPOT', 'PROCAR', 'EIGENVAL', 'WAVECAR', 'REPORT', 'CHG', 'OUTCAR', 'PROOUT', 'XDATCAR', 'vasprun.xml', 'OSZICAR')

read(filepath, prefix='', postfix='')

write(filepath, prefix='', postfix='')

incorporate_system(system, coord='cartesian', *, incorp_kpoints=True, set_nelect=True)

return_system(*, structure_only=False, **valency)

set_potcar(pseudos, species=None)

setup_neb(*structures, **interp_args)

run_type()

validate(*, runnable=True, exit=True)

Check VASP input completeness and cross-file consistency.

producing_structure()

performing_relax()

performing_neb()

nexus.vasp_input.generate_vasp_input(**kwargs)

nexus.vasp_input.generate_any_vasp_input(**kwargs)

nexus.vasp_input.generate_poscar(structure, *, coord='cartesian')

nexus.vasp_input.cls

alias of Stopcar