Quantum ESPRESSO Input

nexus.pwscf_input.read_str(sv)

nexus.pwscf_input.read_int(sv)

nexus.pwscf_input.read_float(sv)

nexus.pwscf_input.read_bool(sv)

nexus.pwscf_input.write_str(val)

nexus.pwscf_input.write_int(val)

nexus.pwscf_input.write_float(val)

nexus.pwscf_input.write_bool(val)

nexus.pwscf_input.write_scalar(var, val)

nexus.pwscf_input.noconv(v)

nexus.pwscf_input.array_from_lines(lines)

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

class nexus.pwscf_input.PwscfInputBase(*vars, **kwargs)

Bases: DevBase

Methods

append(value)
class_error(message[, header, exit, trace, ...])	Report an error relating to a class.
error(message[, header, exit, trace])	Report an error inside a class.
first()
keys()
list(*keys)
open_log(filepath)
save([fpath])
sorted_keys()
warn(msg[, indent])	Warning from inside a Nexus class.

add
add_optional
check_required
check_types
check_types_optional
class_get
class_has
class_items
class_keys
class_log
class_set
class_set_optional
class_set_single
class_warn
clear
close_log
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
extract
extract_optional
get
get_optional
get_path
get_required
inverse
items
last
list_optional
load
log
move_from
move_from_optional
move_to
move_to_optional
not_implemented
obj
path_exists
random_key
select_random
serial
set
set_optional
set_path
shallow_copy
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
values
write

real_arrays = ['celldm', 'starting_magnetization', 'hubbard_alpha', 'hubbard_u', 'hubbard_j0', 'hubbard_beta', 'hubbard_j', 'starting_ns_eigenvalue', 'angle1', 'angle2', 'fixed_magnetization', 'fe_step', 'efield_cart', 'london_c6', 'london_rvdw', 'starting_charge']

species_arrays = ['starting_magnetization', 'hubbard_alpha', 'hubbard_u', 'hubbard_j0', 'hubbard_beta', 'hubbard_j', 'angle1', 'angle2', 'london_c6', 'london_rvdw', 'starting_charge']

species_array_indices = hubbard_j             int                 

multidimensional_arrays = ['starting_ns_eigenvalue', 'hubbard_j']

ints = ['nstep', 'iprint', 'gdir', 'nppstr', 'nberrycyc', 'ibrav', 'nat', 'ntyp', 'nbnd', 'nr1', 'nr2', 'nr3', 'nr1s', 'nr2s', 'nr3s', 'nspin', 'multiplicity', 'edir', 'report', 'electron_maxstep', 'mixing_ndim', 'mixing_fixed_ns', 'ortho_para', 'diago_cg_maxiter', 'diago_david_ndim', 'nraise', 'bfgs_ndim', 'num_of_images', 'fe_nstep', 'sw_nstep', 'modenum', 'n_charge_compensation', 'nlev', 'lda_plus_u_kind', 'nqx1', 'nqx2', 'nqx3', 'esm_nfit', 'space_group', 'origin_choice', 'dftd3_version']

floats = ['dt', 'max_seconds', 'etot_conv_thr', 'forc_conv_thr', 'celldm', 'a', 'b', 'c', 'cosab', 'cosac', 'cosbc', 'nelec', 'ecutwfc', 'ecutrho', 'degauss', 'tot_charge', 'tot_magnetization', 'starting_magnetization', 'nelup', 'neldw', 'ecfixed', 'qcutz', 'q2sigma', 'hubbard_alpha', 'hubbard_u', 'hubbard_j', 'starting_ns_eigenvalue', 'emaxpos', 'eopreg', 'eamp', 'angle1', 'angle2', 'fixed_magnetization', 'lambda', 'london_s6', 'london_rcut', 'conv_thr', 'mixing_beta', 'diago_thr_init', 'efield', 'tempw', 'tolp', 'delta_t', 'upscale', 'trust_radius_max', 'trust_radius_min', 'trust_radius_ini', 'w_1', 'w_2', 'temp_req', 'ds', 'k_max', 'k_min', 'path_thr', 'fe_step', 'g_amplitude', 'press', 'wmass', 'cell_factor', 'press_conv_thr', 'xqq', 'ecutcoarse', 'mixing_charge_compensation', 'comp_thr', 'exx_fraction', 'ecutfock', 'conv_thr_init', 'conv_thr_multi', 'efield_cart', 'screening_parameter', 'ecutvcut', 'hubbard_j0', 'hubbard_beta', 'hubbard_j', 'esm_w', 'esm_efield', 'fcp_mu', 'london_c6', 'london_rvdw', 'xdm_a1', 'xdm_a2', 'block_1', 'block_2', 'block_height', 'zgate', 'ts_vdw_econv_thr', 'starting_charge']

strs = ['calculation', 'title', 'verbosity', 'restart_mode', 'outdir', 'wfcdir', 'prefix', 'disk_io', 'pseudo_dir', 'occupations', 'smearing', 'input_dft', 'u_projection_type', 'constrained_magnetization', 'mixing_mode', 'diagonalization', 'startingpot', 'startingwfc', 'ion_dynamics', 'ion_positions', 'phase_space', 'pot_extrapolation', 'wfc_extrapolation', 'ion_temperature', 'opt_scheme', 'ci_scheme', 'cell_dynamics', 'cell_dofree', 'which_compensation', 'assume_isolated', 'exxdiv_treatment', 'esm_bc', 'vdw_corr', 'efield_phase']

bools = ['wf_collect', 'tstress', 'tprnfor', 'lkpoint_dir', 'tefield', 'dipfield', 'lelfield', 'lberry', 'nosym', 'nosym_evc', 'noinv', 'force_symmorphic', 'noncolin', 'lda_plus_u', 'lspinorb', 'do_ee', 'london', 'diago_full_acc', 'tqr', 'remove_rigid_rot', 'refold_pos', 'first_last_opt', 'use_masses', 'use_freezing', 'la2f', 'lorbm', 'lfcpopt', 'scf_must_converge', 'adaptive_thr', 'no_t_rev', 'use_all_frac', 'one_atom_occupations', 'starting_spin_angle', 'x_gamma_extrapolation', 'xdm', 'uniqueb', 'rhombohedral', 'gate', 'block', 'relaxz', 'dftd3_threebody', 'ts_vdw_isolated', 'lforcet']

all_variables = {'a', 'adaptive_thr', 'angle1', 'angle2', 'assume_isolated', 'b', 'bfgs_ndim', 'block', 'block_1', 'block_2', 'block_height', 'c', 'calculation', 'cell_dofree', 'cell_dynamics', 'cell_factor', 'celldm', 'ci_scheme', 'comp_thr', 'constrained_magnetization', 'conv_thr', 'conv_thr_init', 'conv_thr_multi', 'cosab', 'cosac', 'cosbc', 'degauss', 'delta_t', 'dftd3_threebody', 'dftd3_version', 'diago_cg_maxiter', 'diago_david_ndim', 'diago_full_acc', 'diago_thr_init', 'diagonalization', 'dipfield', 'disk_io', 'do_ee', 'ds', 'dt', 'eamp', 'ecfixed', 'ecutcoarse', 'ecutfock', 'ecutrho', 'ecutvcut', 'ecutwfc', 'edir', 'efield', 'efield_cart', 'efield_phase', 'electron_maxstep', 'emaxpos', 'eopreg', 'esm_bc', 'esm_efield', 'esm_nfit', 'esm_w', 'etot_conv_thr', 'exx_fraction', 'exxdiv_treatment', 'fcp_mu', 'fe_nstep', 'fe_step', 'first_last_opt', 'fixed_magnetization', 'forc_conv_thr', 'force_symmorphic', 'g_amplitude', 'gate', 'gdir', 'hubbard_alpha', 'hubbard_beta', 'hubbard_j', 'hubbard_j0', 'hubbard_u', 'ibrav', 'input_dft', 'ion_dynamics', 'ion_positions', 'ion_temperature', 'iprint', 'k_max', 'k_min', 'la2f', 'lambda', 'lberry', 'lda_plus_u', 'lda_plus_u_kind', 'lelfield', 'lfcpopt', 'lforcet', 'lkpoint_dir', 'london', 'london_c6', 'london_rcut', 'london_rvdw', 'london_s6', 'lorbm', 'lspinorb', 'max_seconds', 'mixing_beta', 'mixing_charge_compensation', 'mixing_fixed_ns', 'mixing_mode', 'mixing_ndim', 'modenum', 'multiplicity', 'n_charge_compensation', 'nat', 'nberrycyc', 'nbnd', 'neldw', 'nelec', 'nelup', 'nlev', 'no_t_rev', 'noinv', 'noncolin', 'nosym', 'nosym_evc', 'nppstr', 'nqx1', 'nqx2', 'nqx3', 'nr1', 'nr1s', 'nr2', 'nr2s', 'nr3', 'nr3s', 'nraise', 'nspin', 'nstep', 'ntyp', 'num_of_images', 'occupations', 'one_atom_occupations', 'opt_scheme', 'origin_choice', 'ortho_para', 'outdir', 'path_thr', 'phase_space', 'pot_extrapolation', 'prefix', 'press', 'press_conv_thr', 'pseudo_dir', 'q2sigma', 'qcutz', 'refold_pos', 'relaxz', 'remove_rigid_rot', 'report', 'restart_mode', 'rhombohedral', 'scf_must_converge', 'screening_parameter', 'smearing', 'space_group', 'starting_charge', 'starting_magnetization', 'starting_ns_eigenvalue', 'starting_spin_angle', 'startingpot', 'startingwfc', 'sw_nstep', 'tefield', 'temp_req', 'tempw', 'title', 'tolp', 'tot_charge', 'tot_magnetization', 'tprnfor', 'tqr', 'trust_radius_ini', 'trust_radius_max', 'trust_radius_min', 'ts_vdw_econv_thr', 'ts_vdw_isolated', 'tstress', 'u_projection_type', 'uniqueb', 'upscale', 'use_all_frac', 'use_freezing', 'use_masses', 'vdw_corr', 'verbosity', 'w_1', 'w_2', 'wf_collect', 'wfc_extrapolation', 'wfcdir', 'which_compensation', 'wmass', 'x_gamma_extrapolation', 'xdm', 'xdm_a1', 'xdm_a2', 'xqq', 'zgate'}

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

var_types = {'a': <class 'float'>, 'adaptive_thr': <class 'bool'>, 'angle1': <class 'float'>, 'angle2': <class 'float'>, 'assume_isolated': <class 'str'>, 'b': <class 'float'>, 'bfgs_ndim': <class 'int'>, 'block': <class 'bool'>, 'block_1': <class 'float'>, 'block_2': <class 'float'>, 'block_height': <class 'float'>, 'c': <class 'float'>, 'calculation': <class 'str'>, 'cell_dofree': <class 'str'>, 'cell_dynamics': <class 'str'>, 'cell_factor': <class 'float'>, 'celldm': <class 'float'>, 'ci_scheme': <class 'str'>, 'comp_thr': <class 'float'>, 'constrained_magnetization': <class 'str'>, 'conv_thr': <class 'float'>, 'conv_thr_init': <class 'float'>, 'conv_thr_multi': <class 'float'>, 'cosab': <class 'float'>, 'cosac': <class 'float'>, 'cosbc': <class 'float'>, 'degauss': <class 'float'>, 'delta_t': <class 'float'>, 'dftd3_threebody': <class 'bool'>, 'dftd3_version': <class 'int'>, 'diago_cg_maxiter': <class 'int'>, 'diago_david_ndim': <class 'int'>, 'diago_full_acc': <class 'bool'>, 'diago_thr_init': <class 'float'>, 'diagonalization': <class 'str'>, 'dipfield': <class 'bool'>, 'disk_io': <class 'str'>, 'do_ee': <class 'bool'>, 'ds': <class 'float'>, 'dt': <class 'float'>, 'eamp': <class 'float'>, 'ecfixed': <class 'float'>, 'ecutcoarse': <class 'float'>, 'ecutfock': <class 'float'>, 'ecutrho': <class 'float'>, 'ecutvcut': <class 'float'>, 'ecutwfc': <class 'float'>, 'edir': <class 'int'>, 'efield': <class 'float'>, 'efield_cart': <class 'float'>, 'efield_phase': <class 'str'>, 'electron_maxstep': <class 'int'>, 'emaxpos': <class 'float'>, 'eopreg': <class 'float'>, 'esm_bc': <class 'str'>, 'esm_efield': <class 'float'>, 'esm_nfit': <class 'int'>, 'esm_w': <class 'float'>, 'etot_conv_thr': <class 'float'>, 'exx_fraction': <class 'float'>, 'exxdiv_treatment': <class 'str'>, 'fcp_mu': <class 'float'>, 'fe_nstep': <class 'int'>, 'fe_step': <class 'float'>, 'first_last_opt': <class 'bool'>, 'fixed_magnetization': <class 'float'>, 'forc_conv_thr': <class 'float'>, 'force_symmorphic': <class 'bool'>, 'g_amplitude': <class 'float'>, 'gate': <class 'bool'>, 'gdir': <class 'int'>, 'hubbard_alpha': <class 'float'>, 'hubbard_beta': <class 'float'>, 'hubbard_j': <class 'float'>, 'hubbard_j0': <class 'float'>, 'hubbard_u': <class 'float'>, 'ibrav': <class 'int'>, 'input_dft': <class 'str'>, 'ion_dynamics': <class 'str'>, 'ion_positions': <class 'str'>, 'ion_temperature': <class 'str'>, 'iprint': <class 'int'>, 'k_max': <class 'float'>, 'k_min': <class 'float'>, 'la2f': <class 'bool'>, 'lambda': <class 'float'>, 'lberry': <class 'bool'>, 'lda_plus_u': <class 'bool'>, 'lda_plus_u_kind': <class 'int'>, 'lelfield': <class 'bool'>, 'lfcpopt': <class 'bool'>, 'lforcet': <class 'bool'>, 'lkpoint_dir': <class 'bool'>, 'london': <class 'bool'>, 'london_c6': <class 'float'>, 'london_rcut': <class 'float'>, 'london_rvdw': <class 'float'>, 'london_s6': <class 'float'>, 'lorbm': <class 'bool'>, 'lspinorb': <class 'bool'>, 'max_seconds': <class 'float'>, 'mixing_beta': <class 'float'>, 'mixing_charge_compensation': <class 'float'>, 'mixing_fixed_ns': <class 'int'>, 'mixing_mode': <class 'str'>, 'mixing_ndim': <class 'int'>, 'modenum': <class 'int'>, 'multiplicity': <class 'int'>, 'n_charge_compensation': <class 'int'>, 'nat': <class 'int'>, 'nberrycyc': <class 'int'>, 'nbnd': <class 'int'>, 'neldw': <class 'float'>, 'nelec': <class 'float'>, 'nelup': <class 'float'>, 'nlev': <class 'int'>, 'no_t_rev': <class 'bool'>, 'noinv': <class 'bool'>, 'noncolin': <class 'bool'>, 'nosym': <class 'bool'>, 'nosym_evc': <class 'bool'>, 'nppstr': <class 'int'>, 'nqx1': <class 'int'>, 'nqx2': <class 'int'>, 'nqx3': <class 'int'>, 'nr1': <class 'int'>, 'nr1s': <class 'int'>, 'nr2': <class 'int'>, 'nr2s': <class 'int'>, 'nr3': <class 'int'>, 'nr3s': <class 'int'>, 'nraise': <class 'int'>, 'nspin': <class 'int'>, 'nstep': <class 'int'>, 'ntyp': <class 'int'>, 'num_of_images': <class 'int'>, 'occupations': <class 'str'>, 'one_atom_occupations': <class 'bool'>, 'opt_scheme': <class 'str'>, 'origin_choice': <class 'int'>, 'ortho_para': <class 'int'>, 'outdir': <class 'str'>, 'path_thr': <class 'float'>, 'phase_space': <class 'str'>, 'pot_extrapolation': <class 'str'>, 'prefix': <class 'str'>, 'press': <class 'float'>, 'press_conv_thr': <class 'float'>, 'pseudo_dir': <class 'str'>, 'q2sigma': <class 'float'>, 'qcutz': <class 'float'>, 'refold_pos': <class 'bool'>, 'relaxz': <class 'bool'>, 'remove_rigid_rot': <class 'bool'>, 'report': <class 'int'>, 'restart_mode': <class 'str'>, 'rhombohedral': <class 'bool'>, 'scf_must_converge': <class 'bool'>, 'screening_parameter': <class 'float'>, 'smearing': <class 'str'>, 'space_group': <class 'int'>, 'starting_charge': <class 'float'>, 'starting_magnetization': <class 'float'>, 'starting_ns_eigenvalue': <class 'float'>, 'starting_spin_angle': <class 'bool'>, 'startingpot': <class 'str'>, 'startingwfc': <class 'str'>, 'sw_nstep': <class 'int'>, 'tefield': <class 'bool'>, 'temp_req': <class 'float'>, 'tempw': <class 'float'>, 'title': <class 'str'>, 'tolp': <class 'float'>, 'tot_charge': <class 'float'>, 'tot_magnetization': <class 'float'>, 'tprnfor': <class 'bool'>, 'tqr': <class 'bool'>, 'trust_radius_ini': <class 'float'>, 'trust_radius_max': <class 'float'>, 'trust_radius_min': <class 'float'>, 'ts_vdw_econv_thr': <class 'float'>, 'ts_vdw_isolated': <class 'bool'>, 'tstress': <class 'bool'>, 'u_projection_type': <class 'str'>, 'uniqueb': <class 'bool'>, 'upscale': <class 'float'>, 'use_all_frac': <class 'bool'>, 'use_freezing': <class 'bool'>, 'use_masses': <class 'bool'>, 'vdw_corr': <class 'str'>, 'verbosity': <class 'str'>, 'w_1': <class 'float'>, 'w_2': <class 'float'>, 'wf_collect': <class 'bool'>, 'wfc_extrapolation': <class 'str'>, 'wfcdir': <class 'str'>, 'which_compensation': <class 'str'>, 'wmass': <class 'float'>, 'x_gamma_extrapolation': <class 'bool'>, 'xdm': <class 'bool'>, 'xdm_a1': <class 'float'>, 'xdm_a2': <class 'float'>, 'xqq': <class 'float'>, 'zgate': <class 'float'>}

v = 'lforcet'

class nexus.pwscf_input.Element(*vars, **kwargs)

Bases: PwscfInputBase

Attributes:

name

Methods

append(value)
class_error(message[, header, exit, trace, ...])	Report an error relating to a class.
error(message[, header, exit, trace])	Report an error inside a class.
first()
keys()
list(*keys)
open_log(filepath)
save([fpath])
sorted_keys()
warn(msg[, indent])	Warning from inside a Nexus class.

add
add_optional
check_required
check_types
check_types_optional
class_get
class_has
class_items
class_keys
class_log
class_set
class_set_optional
class_set_single
class_warn
clear
close_log
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
extract
extract_optional
get
get_optional
get_path
get_required
inverse
items
last
list_optional
load
log
move_from
move_from_optional
move_to
move_to_optional
not_implemented
obj
path_exists
post_process_read
random_key
read
select_random
serial
set
set_optional
set_path
shallow_copy
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
values
write

name = None

add(**variables)

read(lines)

write(parent)

post_process_read(parent)

class nexus.pwscf_input.Section(*vars, **kwargs)

Bases: Element

Attributes:

name

Methods

append(value)
class_error(message[, header, exit, trace, ...])	Report an error relating to a class.
error(message[, header, exit, trace])	Report an error inside a class.
first()
keys()
list(*keys)
open_log(filepath)
save([fpath])
sorted_keys()
warn(msg[, indent])	Warning from inside a Nexus class.

add
add_optional
assign
check_required
check_types
check_types_optional
class_get
class_has
class_init
class_items
class_keys
class_log
class_set
class_set_optional
class_set_single
class_warn
clear
close_log
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
extract
extract_optional
get
get_optional
get_path
get_required
inverse
items
last
list_optional
load
log
move_from
move_from_optional
move_to
move_to_optional
not_implemented
obj
path_exists
post_process_read
random_key
read
select_random
serial
set
set_optional
set_path
shallow_copy
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
values
write

classmethod class_init()

assign(**variables)

read(lines)

write(parent)

class nexus.pwscf_input.Card

Bases: Element

Attributes:

name

Methods

append(value)
class_error(message[, header, exit, trace, ...])	Report an error relating to a class.
error(message[, header, exit, trace])	Report an error inside a class.
first()
keys()
list(*keys)
open_log(filepath)
save([fpath])
sorted_keys()
warn(msg[, indent])	Warning from inside a Nexus class.

add
add_optional
change_option
change_specifier
check_required
check_types
check_types_optional
class_get
class_has
class_items
class_keys
class_log
class_set
class_set_optional
class_set_single
class_warn
clear
close_log
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
extract
extract_optional
get
get_optional
get_path
get_required
get_specifier
inverse
items
last
list_optional
load
log
move_from
move_from_optional
move_to
move_to_optional
not_implemented
obj
path_exists
post_process_read
random_key
read
read_text
select_random
serial
set
set_optional
set_path
shallow_copy
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
values
write
write_text

get_specifier(line)

read(lines)

write(parent)

read_text(lines)

write_text()

change_specifier(new_specifier)

change_option(*args, **kwargs)

class nexus.pwscf_input.control(*vars, **kwargs)

Bases: Section

Methods

append(value)
class_error(message[, header, exit, trace, ...])	Report an error relating to a class.
error(message[, header, exit, trace])	Report an error inside a class.
first()
keys()
list(*keys)
open_log(filepath)
save([fpath])
sorted_keys()
warn(msg[, indent])	Warning from inside a Nexus class.

add
add_optional
assign
check_required
check_types
check_types_optional
class_get
class_has
class_init
class_items
class_keys
class_log
class_set
class_set_optional
class_set_single
class_warn
clear
close_log
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
extract
extract_optional
get
get_optional
get_path
get_required
inverse
items
last
list_optional
load
log
move_from
move_from_optional
move_to
move_to_optional
not_implemented
obj
path_exists
post_process_read
random_key
read
select_random
serial
set
set_optional
set_path
shallow_copy
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
values
write

name = 'control'

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

new_variables = ['calculation', 'title', 'verbosity', 'restart_mode', 'wf_collect', 'nstep', 'iprint', 'tstress', 'tprnfor', 'dt', 'outdir', 'wfcdir', 'prefix', 'lkpoint_dir', 'max_seconds', 'etot_conv_thr', 'forc_conv_thr', 'disk_io', 'pseudo_dir', 'tefield', 'dipfield', 'lelfield', 'nberrycyc', 'lorbm', 'lberry', 'gdir', 'nppstr', 'lfcpopt', 'gate']

case_map = calculation           str                    dipfield              str                    disk_io               str                    dt                    str                    etot_conv_thr         str                    forc_conv_thr         str                    gate                  str                    gdir                  str                    iprint                str                    lberry                str                    lelfield              str                    lfcpopt               str                    lkpoint_dir           str                    lorbm                 str                    max_seconds           str                    nberrycyc             str                    nppstr                str                    nstep                 str                    outdir                str                    prefix                str                    pseudo_dir            str                    restart_mode          str                    tefield               str                    title                 str                    tprnfor               str                    tstress               str                    verbosity             str                    wf_collect            str                    wfcdir                str                 

varlist = ['calculation', 'title', 'verbosity', 'restart_mode', 'wf_collect', 'nstep', 'iprint', 'tstress', 'tprnfor', 'dt', 'outdir', 'wfcdir', 'prefix', 'lkpoint_dir', 'max_seconds', 'etot_conv_thr', 'forc_conv_thr', 'disk_io', 'pseudo_dir', 'tefield', 'dipfield', 'lelfield', 'nberrycyc', 'lorbm', 'lberry', 'gdir', 'nppstr', 'lfcpopt', 'gate']

class nexus.pwscf_input.system(*vars, **kwargs)

Bases: Section

Methods

append(value)
class_error(message[, header, exit, trace, ...])	Report an error relating to a class.
error(message[, header, exit, trace])	Report an error inside a class.
first()
keys()
list(*keys)
open_log(filepath)
post_process_read(parent)
save([fpath])
sorted_keys()
warn(msg[, indent])	Warning from inside a Nexus class.
write_old(parent)

add
add_optional
assign
check_required
check_types
check_types_optional
class_get
class_has
class_init
class_items
class_keys
class_log
class_set
class_set_optional
class_set_single
class_warn
clear
close_log
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
extract
extract_optional
get
get_optional
get_path
get_required
inverse
items
last
list_optional
load
log
move_from
move_from_optional
move_to
move_to_optional
not_implemented
obj
path_exists
random_key
read
select_random
serial
set
set_optional
set_path
shallow_copy
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
values
write

name = 'system'

variables = {'a', 'angle1', 'angle2', 'assume_isolated', 'b', 'block', 'block_1', 'block_2', 'block_height', 'c', 'celldm', 'constrained_magnetization', 'cosab', 'cosac', 'cosbc', 'degauss', 'dftd3_threebody', 'dftd3_version', 'do_ee', 'eamp', 'ecfixed', 'ecutfock', 'ecutrho', 'ecutvcut', 'ecutwfc', 'edir', 'emaxpos', 'eopreg', 'esm_bc', 'esm_efield', 'esm_nfit', 'esm_w', 'exx_fraction', 'exxdiv_treatment', 'fcp_mu', 'fixed_magnetization', 'force_symmorphic', 'hubbard_alpha', 'hubbard_beta', 'hubbard_j', 'hubbard_j0', 'hubbard_u', 'ibrav', 'input_dft', 'la2f', 'lambda', 'lda_plus_u', 'lda_plus_u_kind', 'lforcet', 'london', 'london_c6', 'london_rcut', 'london_rvdw', 'london_s6', 'lspinorb', 'multiplicity', 'nat', 'nbnd', 'neldw', 'nelec', 'nelup', 'no_t_rev', 'noinv', 'noncolin', 'nosym', 'nosym_evc', 'nqx1', 'nqx2', 'nqx3', 'nr1', 'nr1s', 'nr2', 'nr2s', 'nr3', 'nr3s', 'nspin', 'ntyp', 'occupations', 'one_atom_occupations', 'origin_choice', 'q2sigma', 'qcutz', 'relaxz', 'report', 'rhombohedral', 'screening_parameter', 'smearing', 'space_group', 'starting_charge', 'starting_magnetization', 'starting_ns_eigenvalue', 'starting_spin_angle', 'tot_charge', 'tot_magnetization', 'ts_vdw_econv_thr', 'ts_vdw_isolated', 'u_projection_type', 'uniqueb', 'use_all_frac', 'vdw_corr', 'x_gamma_extrapolation', 'xdm', 'xdm_a1', 'xdm_a2', 'zgate'}

new_variables = ['ibrav', 'celldm', 'A', 'B', 'C', 'cosAB', 'cosAC', 'cosBC', 'nat', 'ntyp', 'nbnd', 'tot_charge', 'starting_charge', 'tot_magnetization', 'starting_magnetization', 'ecutwfc', 'ecutrho', 'ecutfock', 'nr1', 'nr2', 'nr3', 'nr1s', 'nr2s', 'nr3s', 'nosym', 'nosym_evc', 'noinv', 'no_t_rev', 'force_symmorphic', 'use_all_frac', 'occupations', 'one_atom_occupations', 'starting_spin_angle', 'degauss', 'smearing', 'nspin', 'noncolin', 'ecfixed', 'qcutz', 'q2sigma', 'input_dft', 'exx_fraction', 'screening_parameter', 'exxdiv_treatment', 'x_gamma_extrapolation', 'ecutvcut', 'nqx1', 'nqx2', 'nqx3', 'lda_plus_u', 'lda_plus_u_kind', 'Hubbard_U', 'Hubbard_J0', 'Hubbard_alpha', 'Hubbard_beta', 'Hubbard_J', 'starting_ns_eigenvalue', 'U_projection_type', 'edir', 'emaxpos', 'eopreg', 'eamp', 'angle1', 'angle2', 'lforcet', 'constrained_magnetization', 'fixed_magnetization', 'lambda', 'report', 'lspinorb', 'assume_isolated', 'esm_bc', 'esm_w', 'esm_efield', 'esm_nfit', 'fcp_mu', 'vdw_corr', 'london', 'london_s6', 'london_c6', 'london_rvdw', 'london_rcut', 'dftd3_version', 'dftd3_threebody', 'ts_vdw_econv_thr', 'ts_vdw_isolated', 'xdm', 'xdm_a1', 'xdm_a2', 'space_group', 'uniqueb', 'origin_choice', 'rhombohedral', 'zgate', 'relaxz', 'block', 'block_1', 'block_2', 'block_height']

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

post_process_read(parent)

write_old(parent)

case_map = a                     str                    angle1                str                    angle2                str                    assume_isolated       str                    b                     str                    block                 str                    block_1               str                    block_2               str                    block_height          str                    c                     str                    celldm                str                    constrained_magnetization  str                    cosab                 str                    cosac                 str                    cosbc                 str                    degauss               str                    dftd3_threebody       str                    dftd3_version         str                    do_ee                 str                    eamp                  str                    ecfixed               str                    ecutfock              str                    ecutrho               str                    ecutvcut              str                    ecutwfc               str                    edir                  str                    emaxpos               str                    eopreg                str                    esm_bc                str                    esm_efield            str                    esm_nfit              str                    esm_w                 str                    exx_fraction          str                    exxdiv_treatment      str                    fcp_mu                str                    fixed_magnetization   str                    force_symmorphic      str                    hubbard_alpha         str                    hubbard_beta          str                    hubbard_j             str                    hubbard_j0            str                    hubbard_u             str                    ibrav                 str                    input_dft             str                    la2f                  str                    lambda                str                    lda_plus_u            str                    lda_plus_u_kind       str                    lforcet               str                    london                str                    london_c6             str                    london_rcut           str                    london_rvdw           str                    london_s6             str                    lspinorb              str                    multiplicity          str                    nat                   str                    nbnd                  str                    neldw                 str                    nelec                 str                    nelup                 str                    no_t_rev              str                    noinv                 str                    noncolin              str                    nosym                 str                    nosym_evc             str                    nqx1                  str                    nqx2                  str                    nqx3                  str                    nr1                   str                    nr1s                  str                    nr2                   str                    nr2s                  str                    nr3                   str                    nr3s                  str                    nspin                 str                    ntyp                  str                    occupations           str                    one_atom_occupations  str                    origin_choice         str                    q2sigma               str                    qcutz                 str                    relaxz                str                    report                str                    rhombohedral          str                    screening_parameter   str                    smearing              str                    space_group           str                    starting_charge       str                    starting_magnetization  str                    starting_ns_eigenvalue  str                    starting_spin_angle   str                    tot_charge            str                    tot_magnetization     str                    ts_vdw_econv_thr      str                    ts_vdw_isolated       str                    u_projection_type     str                    uniqueb               str                    use_all_frac          str                    vdw_corr              str                    x_gamma_extrapolation  str                    xdm                   str                    xdm_a1                str                    xdm_a2                str                    zgate                 str                 

varlist = ['ibrav', 'celldm', 'A', 'B', 'C', 'cosAB', 'cosAC', 'cosBC', 'nat', 'ntyp', 'nbnd', 'tot_charge', 'tot_magnetization', 'starting_magnetization', 'ecutwfc', 'ecutrho', 'ecutfock', 'nr1', 'nr2', 'nr3', 'nr1s', 'nr2s', 'nr3s', 'nosym', 'nosym_evc', 'noinv', 'no_t_rev', 'force_symmorphic', 'use_all_frac', 'occupations', 'one_atom_occupations', 'starting_spin_angle', 'degauss', 'smearing', 'nspin', 'noncolin', 'ecfixed', 'qcutz', 'q2sigma', 'input_dft', 'exx_fraction', 'screening_parameter', 'exxdiv_treatment', 'x_gamma_extrapolation', 'ecutvcut', 'nqx1', 'nqx2', 'nqx3', 'lda_plus_u', 'lda_plus_u_kind', 'Hubbard_U', 'Hubbard_J0', 'Hubbard_alpha', 'Hubbard_beta', 'Hubbard_J', 'starting_ns_eigenvalue', 'U_projection_type', 'edir', 'emaxpos', 'eopreg', 'eamp', 'angle1', 'angle2', 'constrained_magnetization', 'fixed_magnetization', 'lambda', 'report', 'lspinorb', 'assume_isolated', 'esm_bc', 'esm_w', 'esm_efield', 'esm_nfit', 'fcp_mu', 'vdw_corr', 'london', 'london_s6', 'london_c6', 'london_rvdw', 'london_rcut', 'xdm', 'xdm_a1', 'xdm_a2', 'space_group', 'uniqueb', 'origin_choice', 'rhombohedral', 'nelec', 'nelup', 'neldw', 'multiplicity', 'do_ee', 'la2F', 'block', 'block_1', 'block_2', 'block_height', 'dftd3_threebody', 'dftd3_version', 'lforcet', 'relaxz', 'starting_charge', 'ts_vdw_econv_thr', 'ts_vdw_isolated', 'zgate']

class nexus.pwscf_input.electrons(*vars, **kwargs)

Bases: Section

Methods

append(value)
class_error(message[, header, exit, trace, ...])	Report an error relating to a class.
error(message[, header, exit, trace])	Report an error inside a class.
first()
keys()
list(*keys)
open_log(filepath)
save([fpath])
sorted_keys()
warn(msg[, indent])	Warning from inside a Nexus class.

add
add_optional
assign
check_required
check_types
check_types_optional
class_get
class_has
class_init
class_items
class_keys
class_log
class_set
class_set_optional
class_set_single
class_warn
clear
close_log
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
extract
extract_optional
get
get_optional
get_path
get_required
inverse
items
last
list_optional
load
log
move_from
move_from_optional
move_to
move_to_optional
not_implemented
obj
path_exists
post_process_read
random_key
read
select_random
serial
set
set_optional
set_path
shallow_copy
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
values
write

name = 'electrons'

variables = {'adaptive_thr', 'conv_thr', 'conv_thr_init', 'conv_thr_multi', 'diago_cg_maxiter', 'diago_david_ndim', 'diago_full_acc', 'diago_thr_init', 'diagonalization', 'efield', 'efield_cart', 'efield_phase', 'electron_maxstep', 'mixing_beta', 'mixing_fixed_ns', 'mixing_mode', 'mixing_ndim', 'ortho_para', 'scf_must_converge', 'startingpot', 'startingwfc', 'tqr'}

new_variables = ['electron_maxstep', 'scf_must_converge', 'conv_thr', 'adaptive_thr', 'conv_thr_init', 'conv_thr_multi', 'mixing_mode', 'mixing_beta', 'mixing_ndim', 'mixing_fixed_ns', 'diagonalization', 'ortho_para', 'diago_thr_init', 'diago_cg_maxiter', 'diago_david_ndim', 'diago_full_acc', 'efield', 'efield_cart', 'efield_phase', 'startingpot', 'startingwfc', 'tqr']

case_map = adaptive_thr          str                    conv_thr              str                    conv_thr_init         str                    conv_thr_multi        str                    diago_cg_maxiter      str                    diago_david_ndim      str                    diago_full_acc        str                    diago_thr_init        str                    diagonalization       str                    efield                str                    efield_cart           str                    efield_phase          str                    electron_maxstep      str                    mixing_beta           str                    mixing_fixed_ns       str                    mixing_mode           str                    mixing_ndim           str                    ortho_para            str                    scf_must_converge     str                    startingpot           str                    startingwfc           str                    tqr                   str                 

varlist = ['electron_maxstep', 'scf_must_converge', 'conv_thr', 'adaptive_thr', 'conv_thr_init', 'conv_thr_multi', 'mixing_mode', 'mixing_beta', 'mixing_ndim', 'mixing_fixed_ns', 'diagonalization', 'ortho_para', 'diago_thr_init', 'diago_cg_maxiter', 'diago_david_ndim', 'diago_full_acc', 'efield', 'efield_cart', 'startingpot', 'startingwfc', 'tqr', 'efield_phase']

class nexus.pwscf_input.ions(*vars, **kwargs)

Bases: Section

Methods

append(value)
class_error(message[, header, exit, trace, ...])	Report an error relating to a class.
error(message[, header, exit, trace])	Report an error inside a class.
first()
keys()
list(*keys)
open_log(filepath)
save([fpath])
sorted_keys()
warn(msg[, indent])	Warning from inside a Nexus class.

add
add_optional
assign
check_required
check_types
check_types_optional
class_get
class_has
class_init
class_items
class_keys
class_log
class_set
class_set_optional
class_set_single
class_warn
clear
close_log
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
extract
extract_optional
get
get_optional
get_path
get_required
inverse
items
last
list_optional
load
log
move_from
move_from_optional
move_to
move_to_optional
not_implemented
obj
path_exists
post_process_read
random_key
read
select_random
serial
set
set_optional
set_path
shallow_copy
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
values
write

name = 'ions'

variables = {'bfgs_ndim', 'ci_scheme', 'delta_t', 'ds', 'fe_nstep', 'fe_step', 'first_last_opt', 'g_amplitude', 'ion_dynamics', 'ion_positions', 'ion_temperature', 'k_max', 'k_min', 'nraise', 'num_of_images', 'opt_scheme', 'path_thr', 'phase_space', 'pot_extrapolation', 'refold_pos', 'remove_rigid_rot', 'sw_nstep', 'temp_req', 'tempw', 'tolp', 'trust_radius_ini', 'trust_radius_max', 'trust_radius_min', 'upscale', 'use_freezing', 'use_masses', 'w_1', 'w_2', 'wfc_extrapolation'}

new_variables = ['ion_dynamics', 'ion_positions', 'pot_extrapolation', 'wfc_extrapolation', 'remove_rigid_rot', 'ion_temperature', 'tempw', 'tolp', 'delta_t', 'nraise', 'refold_pos', 'upscale', 'bfgs_ndim', 'trust_radius_max', 'trust_radius_min', 'trust_radius_ini', 'w_1', 'w_2']

case_map = bfgs_ndim             str                    ci_scheme             str                    delta_t               str                    ds                    str                    fe_nstep              str                    fe_step               str                    first_last_opt        str                    g_amplitude           str                    ion_dynamics          str                    ion_positions         str                    ion_temperature       str                    k_max                 str                    k_min                 str                    nraise                str                    num_of_images         str                    opt_scheme            str                    path_thr              str                    phase_space           str                    pot_extrapolation     str                    refold_pos            str                    remove_rigid_rot      str                    sw_nstep              str                    temp_req              str                    tempw                 str                    tolp                  str                    trust_radius_ini      str                    trust_radius_max      str                    trust_radius_min      str                    upscale               str                    use_freezing          str                    use_masses            str                    w_1                   str                    w_2                   str                    wfc_extrapolation     str                 

varlist = ['ion_dynamics', 'ion_positions', 'pot_extrapolation', 'wfc_extrapolation', 'remove_rigid_rot', 'ion_temperature', 'tempw', 'tolp', 'delta_t', 'nraise', 'refold_pos', 'upscale', 'bfgs_ndim', 'trust_radius_max', 'trust_radius_min', 'trust_radius_ini', 'w_1', 'w_2', 'num_of_images', 'opt_scheme', 'CI_scheme', 'first_last_opt', 'temp_req', 'ds', 'k_max', 'k_min', 'path_thr', 'use_masses', 'use_freezing', 'fe_step', 'g_amplitude', 'fe_nstep', 'sw_nstep', 'phase_space']

class nexus.pwscf_input.cell(*vars, **kwargs)

Bases: Section

Methods

append(value)
class_error(message[, header, exit, trace, ...])	Report an error relating to a class.
error(message[, header, exit, trace])	Report an error inside a class.
first()
keys()
list(*keys)
open_log(filepath)
save([fpath])
sorted_keys()
warn(msg[, indent])	Warning from inside a Nexus class.

add
add_optional
assign
check_required
check_types
check_types_optional
class_get
class_has
class_init
class_items
class_keys
class_log
class_set
class_set_optional
class_set_single
class_warn
clear
close_log
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
extract
extract_optional
get
get_optional
get_path
get_required
inverse
items
last
list_optional
load
log
move_from
move_from_optional
move_to
move_to_optional
not_implemented
obj
path_exists
post_process_read
random_key
read
select_random
serial
set
set_optional
set_path
shallow_copy
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
values
write

name = 'cell'

variables = {'cell_dofree', 'cell_dynamics', 'cell_factor', 'press', 'press_conv_thr', 'wmass'}

new_variables = ['cell_dynamics', 'press', 'wmass', 'cell_factor', 'press_conv_thr', 'cell_dofree']

case_map = cell_dofree           str                    cell_dynamics         str                    cell_factor           str                    press                 str                    press_conv_thr        str                    wmass                 str                 

varlist = ['cell_dynamics', 'press', 'wmass', 'cell_factor', 'press_conv_thr', 'cell_dofree']

class nexus.pwscf_input.phonon(*vars, **kwargs)

Bases: Section

Methods

append(value)
class_error(message[, header, exit, trace, ...])	Report an error relating to a class.
error(message[, header, exit, trace])	Report an error inside a class.
first()
keys()
list(*keys)
open_log(filepath)
save([fpath])
sorted_keys()
warn(msg[, indent])	Warning from inside a Nexus class.

add
add_optional
assign
check_required
check_types
check_types_optional
class_get
class_has
class_init
class_items
class_keys
class_log
class_set
class_set_optional
class_set_single
class_warn
clear
close_log
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
extract
extract_optional
get
get_optional
get_path
get_required
inverse
items
last
list_optional
load
log
move_from
move_from_optional
move_to
move_to_optional
not_implemented
obj
path_exists
post_process_read
random_key
read
select_random
serial
set
set_optional
set_path
shallow_copy
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
values
write

name = 'phonon'

variables = {'modenum', 'xqq'}

case_map = modenum               str                    xqq                   str                 

varlist = ['modenum', 'xqq']

class nexus.pwscf_input.ee(*vars, **kwargs)

Bases: Section

Methods

append(value)
class_error(message[, header, exit, trace, ...])	Report an error relating to a class.
error(message[, header, exit, trace])	Report an error inside a class.
first()
keys()
list(*keys)
open_log(filepath)
save([fpath])
sorted_keys()
warn(msg[, indent])	Warning from inside a Nexus class.

add
add_optional
assign
check_required
check_types
check_types_optional
class_get
class_has
class_init
class_items
class_keys
class_log
class_set
class_set_optional
class_set_single
class_warn
clear
close_log
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
extract
extract_optional
get
get_optional
get_path
get_required
inverse
items
last
list_optional
load
log
move_from
move_from_optional
move_to
move_to_optional
not_implemented
obj
path_exists
post_process_read
random_key
read
select_random
serial
set
set_optional
set_path
shallow_copy
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
values
write

name = 'ee'

variables = {'comp_thr', 'ecutcoarse', 'mixing_charge_compensation', 'n_charge_compensation', 'nlev', 'which_compensation'}

case_map = comp_thr              str                    ecutcoarse            str                    mixing_charge_compensation  str                    n_charge_compensation  str                    nlev                  str                    which_compensation    str                 

varlist = ['which_compensation', 'ecutcoarse', 'mixing_charge_compensation', 'n_charge_compensation', 'comp_thr', 'nlev']

nexus.pwscf_input.check_new_variables(exit=True)

nexus.pwscf_input.check_section_classes(exit=True)

class nexus.pwscf_input.atomic_species

Bases: Card

Methods

append(value)
class_error(message[, header, exit, trace, ...])	Report an error relating to a class.
error(message[, header, exit, trace])	Report an error inside a class.
first()
keys()
list(*keys)
open_log(filepath)
save([fpath])
sorted_keys()
warn(msg[, indent])	Warning from inside a Nexus class.

add
add_optional
change_option
change_specifier
check_required
check_types
check_types_optional
class_get
class_has
class_items
class_keys
class_log
class_set
class_set_optional
class_set_single
class_warn
clear
close_log
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
extract
extract_optional
get
get_optional
get_path
get_required
get_specifier
inverse
items
last
list_optional
load
log
move_from
move_from_optional
move_to
move_to_optional
not_implemented
obj
path_exists
post_process_read
random_key
read
read_text
select_random
serial
set
set_optional
set_path
shallow_copy
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
values
write
write_text

name = 'atomic_species'

read_text(lines)

write_text()

class nexus.pwscf_input.atomic_positions

Bases: Card

Methods

append(value)
class_error(message[, header, exit, trace, ...])	Report an error relating to a class.
error(message[, header, exit, trace])	Report an error inside a class.
first()
keys()
list(*keys)
open_log(filepath)
save([fpath])
sorted_keys()
warn(msg[, indent])	Warning from inside a Nexus class.

add
add_optional
change_option
change_specifier
check_required
check_types
check_types_optional
class_get
class_has
class_items
class_keys
class_log
class_set
class_set_optional
class_set_single
class_warn
clear
close_log
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
extract
extract_optional
get
get_optional
get_path
get_required
get_specifier
inverse
items
last
list_optional
load
log
move_from
move_from_optional
move_to
move_to_optional
not_implemented
obj
path_exists
post_process_read
random_key
read
read_text
select_random
serial
set
set_optional
set_path
shallow_copy
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
values
write
write_text

name = 'atomic_positions'

read_text(lines)

write_text()

change_specifier(new_specifier, pwi)

class nexus.pwscf_input.atomic_forces

Bases: Card

Methods

append(value)
class_error(message[, header, exit, trace, ...])	Report an error relating to a class.
error(message[, header, exit, trace])	Report an error inside a class.
first()
keys()
list(*keys)
open_log(filepath)
save([fpath])
sorted_keys()
warn(msg[, indent])	Warning from inside a Nexus class.

add
add_optional
change_option
change_specifier
check_required
check_types
check_types_optional
class_get
class_has
class_items
class_keys
class_log
class_set
class_set_optional
class_set_single
class_warn
clear
close_log
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
extract
extract_optional
get
get_optional
get_path
get_required
get_specifier
inverse
items
last
list_optional
load
log
move_from
move_from_optional
move_to
move_to_optional
not_implemented
obj
path_exists
post_process_read
random_key
read
read_text
select_random
serial
set
set_optional
set_path
shallow_copy
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
values
write
write_text

name = 'atomic_forces'

read_text(lines)

write_text()

class nexus.pwscf_input.k_points

Bases: Card

Methods

append(value)
class_error(message[, header, exit, trace, ...])	Report an error relating to a class.
error(message[, header, exit, trace])	Report an error inside a class.
first()
keys()
list(*keys)
open_log(filepath)
save([fpath])
sorted_keys()
warn(msg[, indent])	Warning from inside a Nexus class.

add
add_optional
change_option
change_specifier
check_required
check_types
check_types_optional
class_get
class_has
class_items
class_keys
class_log
class_set
class_set_optional
class_set_single
class_warn
clear
close_log
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
extract
extract_optional
get
get_optional
get_path
get_required
get_specifier
inverse
items
last
list_optional
load
log
move_from
move_from_optional
move_to
move_to_optional
not_implemented
obj
path_exists
post_process_read
random_key
read
read_text
select_random
serial
set
set_optional
set_path
shallow_copy
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
values
write
write_text

name = 'k_points'

read_text(lines)

write_text()

change_specifier(new_specifier, pwi)

class nexus.pwscf_input.cell_parameters

Bases: Card

Methods

append(value)
class_error(message[, header, exit, trace, ...])	Report an error relating to a class.
error(message[, header, exit, trace])	Report an error inside a class.
first()
keys()
list(*keys)
open_log(filepath)
save([fpath])
sorted_keys()
warn(msg[, indent])	Warning from inside a Nexus class.

add
add_optional
change_option
change_specifier
check_required
check_types
check_types_optional
class_get
class_has
class_items
class_keys
class_log
class_set
class_set_optional
class_set_single
class_warn
clear
close_log
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
extract
extract_optional
get
get_optional
get_path
get_required
get_specifier
inverse
items
last
list_optional
load
log
move_from
move_from_optional
move_to
move_to_optional
not_implemented
obj
path_exists
post_process_read
random_key
read
read_text
select_random
serial
set
set_optional
set_path
shallow_copy
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
values
write
write_text

name = 'cell_parameters'

read_text(lines)

write_text()

change_specifier(new_specifier, pwi)

class nexus.pwscf_input.climbing_images

Bases: Card

Methods

append(value)
class_error(message[, header, exit, trace, ...])	Report an error relating to a class.
error(message[, header, exit, trace])	Report an error inside a class.
first()
keys()
list(*keys)
open_log(filepath)
save([fpath])
sorted_keys()
warn(msg[, indent])	Warning from inside a Nexus class.

add
add_optional
change_option
change_specifier
check_required
check_types
check_types_optional
class_get
class_has
class_items
class_keys
class_log
class_set
class_set_optional
class_set_single
class_warn
clear
close_log
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
extract
extract_optional
get
get_optional
get_path
get_required
get_specifier
inverse
items
last
list_optional
load
log
move_from
move_from_optional
move_to
move_to_optional
not_implemented
obj
path_exists
post_process_read
random_key
read
read_text
select_random
serial
set
set_optional
set_path
shallow_copy
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
values
write
write_text

name = 'climbing_images'

read_text(lines)

write_text()

class nexus.pwscf_input.constraints

Bases: Card

Methods

append(value)
class_error(message[, header, exit, trace, ...])	Report an error relating to a class.
error(message[, header, exit, trace])	Report an error inside a class.
first()
keys()
list(*keys)
open_log(filepath)
save([fpath])
sorted_keys()
warn(msg[, indent])	Warning from inside a Nexus class.

add
add_optional
change_option
change_specifier
check_required
check_types
check_types_optional
class_get
class_has
class_items
class_keys
class_log
class_set
class_set_optional
class_set_single
class_warn
clear
close_log
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
extract
extract_optional
get
get_optional
get_path
get_required
get_specifier
inverse
items
last
list_optional
load
log
move_from
move_from_optional
move_to
move_to_optional
not_implemented
obj
path_exists
post_process_read
random_key
read
read_text
select_random
serial
set
set_optional
set_path
shallow_copy
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
values
write
write_text

name = 'constraints'

read_text(lines)

write_text()

class nexus.pwscf_input.collective_vars

Bases: Card

Methods

append(value)
class_error(message[, header, exit, trace, ...])	Report an error relating to a class.
error(message[, header, exit, trace])	Report an error inside a class.
first()
keys()
list(*keys)
open_log(filepath)
save([fpath])
sorted_keys()
warn(msg[, indent])	Warning from inside a Nexus class.

add
add_optional
change_option
change_specifier
check_required
check_types
check_types_optional
class_get
class_has
class_items
class_keys
class_log
class_set
class_set_optional
class_set_single
class_warn
clear
close_log
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
extract
extract_optional
get
get_optional
get_path
get_required
get_specifier
inverse
items
last
list_optional
load
log
move_from
move_from_optional
move_to
move_to_optional
not_implemented
obj
path_exists
post_process_read
random_key
read
read_text
select_random
serial
set
set_optional
set_path
shallow_copy
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
values
write
write_text

name = 'collective_vars'

read_text(lines)

write_text()

class nexus.pwscf_input.occupations

Bases: Card

Methods

append(value)
class_error(message[, header, exit, trace, ...])	Report an error relating to a class.
error(message[, header, exit, trace])	Report an error inside a class.
first()
keys()
list(*keys)
open_log(filepath)
save([fpath])
sorted_keys()
warn(msg[, indent])	Warning from inside a Nexus class.

add
add_optional
change_option
change_specifier
check_required
check_types
check_types_optional
class_get
class_has
class_items
class_keys
class_log
class_set
class_set_optional
class_set_single
class_warn
clear
close_log
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
extract
extract_optional
get
get_optional
get_path
get_required
get_specifier
inverse
items
last
list_optional
load
log
move_from
move_from_optional
move_to
move_to_optional
not_implemented
obj
path_exists
post_process_read
random_key
read
read_text
select_random
serial
set
set_optional
set_path
shallow_copy
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
values
write
write_text

name = 'occupations'

read_text(lines)

write_text()

class nexus.pwscf_input.hubbard

Bases: Card

Attributes:

system

Methods

append(value)
class_error(message[, header, exit, trace, ...])	Report an error relating to a class.
error(message[, header, exit, trace])	Report an error inside a class.
first()
keys()
list(*keys)
open_log(filepath)
save([fpath])
sorted_keys()
warn(msg[, indent])	Warning from inside a Nexus class.

add
add_optional
change_option
change_specifier
check_required
check_types
check_types_optional
class_get
class_has
class_items
class_keys
class_log
class_set
class_set_optional
class_set_single
class_warn
clear
close_log
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
extract
extract_optional
get
get_optional
get_path
get_required
get_specifier
inverse
items
last
list_optional
load
log
move_from
move_from_optional
move_to
move_to_optional
not_implemented
obj
path_exists
post_process_read
random_key
read
read_text
select_random
serial
set
set_optional
set_path
shallow_copy
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
values
write
write_text

name = 'hubbard'

available_specifiers = ['atomic', 'ortho-atomic', 'norm-atomic', 'wf', 'pseudo']

default_specifier = 'atomic'

system = None

read_text(lines)

write_text()

class nexus.pwscf_input.PwscfInput(*elements)

Bases: SimulationInput

Attributes:

working_directory

Methods

append(value)
class_error(message[, header, exit, trace, ...])	Report an error relating to a class.
enter(directory[, changedir, msg])	Have Nexus enter a directory and change its current working directory.
error(message[, header, exit, trace])	Report an error inside a class.
first()
keys()
list(*keys)
log(*texts, **kwargs)	Write output to log file.
open_log(filepath)
save([fpath])
sorted_keys()
warn(msg[, indent])	Warning from inside a Nexus class.

add
add_optional
check_required
check_types
check_types_optional
class_get
class_has
class_items
class_keys
class_log
class_set
class_set_optional
class_set_single
class_warn
clear
close_log
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
dlog
extract
extract_optional
get
get_common_vars
get_optional
get_path
get_required
incorporate_hubbard
incorporate_system
incorporate_system_old
inverse
is_valid
items
last
leave
list_optional
load
mem_usage
move_from
move_from_optional
move_to
move_to_optional
not_implemented
obj
path_exists
random_key
read
read_file_text
read_text
return_structure
return_system
select_random
serial
set
set_optional
set_path
shallow_copy
standardize_types
tlog
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
values
write
write_end_splash
write_file_text
write_splash
write_text

sections = ['control', 'system', 'electrons', 'ions', 'cell', 'phonon', 'ee']

cards = ['atomic_species', 'atomic_positions', 'atomic_forces', 'k_points', 'cell_parameters', 'climbing_images', 'constraints', 'collective_vars', 'occupations', 'hubbard']

section_types = cell                  type                   control               type                   ee                    type                   electrons             type                   ions                  type                   phonon                type                   system                type                

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

element_types = atomic_forces         type                   atomic_positions      type                   atomic_species        type                   cell                  type                   cell_parameters       type                   climbing_images       type                   collective_vars       type                   constraints           type                   control               type                   ee                    type                   electrons             type                   hubbard               type                   ions                  type                   k_points              type                   occupations           type                   phonon                type                   system                type                

required_elements = ['control', 'system', 'electrons', 'atomic_species', 'atomic_positions', 'k_points']

read_text(contents, filepath=None)

write_text(filepath=None)

get_common_vars(*vars)

incorporate_hubbard(hubbard_result)

incorporate_system(system, elem_order=None)

incorporate_system_old(system, spin_polarized=None)

return_system(structure_only=False, **valency)

standardize_types()

nexus.pwscf_input.generate_pwscf_input(selector, **kwargs)

nexus.pwscf_input.generate_any_pwscf_input(**kwargs)

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

nexus.pwscf_input.sec

alias of ee

nexus.pwscf_input.generate_nscf_input(**kwargs)

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

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