Index

_

__init__() (ezff.FFParam method)

A

ask() (ezff.FFParam method), [1]

C

cleanup() (ezff.interfaces.gulp.job method)

E

error_atomic_charges() (in module ezff.errors) error_energy() (in module ezff.errors) error_lattice_constant() (in module ezff.errors) error_phonon_dispersion() (in module ezff.errors) error_structure_distortion() (in module ezff.errors)

ezff (module) ezff.errors (module) ezff.interfaces.gulp (module) ezff.interfaces.qchem (module) ezff.interfaces.vasp (module) ezff.utils.reaxff (module)

F

ffio (module)

FFParam (class in ezff)

G

generate_forcefield() (in module ffio) generate_pool() (ezff.FFParam method), [1]

generate_templates() (ezff.utils.reaxff.reax_forcefield method) get_best_recommendation() (ezff.FFParam method), [1] get_pool_rank() (in module ezff)

J

job (class in ezff.interfaces.gulp)

L

load_evaluated() (ezff.FFParam method), [1]

M

make_template_fourbody() (ezff.utils.reaxff.reax_forcefield method) make_template_qeq() (ezff.utils.reaxff.reax_forcefield method)

make_template_threebody() (ezff.utils.reaxff.reax_forcefield method) make_template_twobody() (ezff.utils.reaxff.reax_forcefield method)

N

normalize_errors() (ezff.FFParam method)

P

parameterize() (ezff.FFParam method), [1]

R

read_atomic_charges() (ezff.interfaces.gulp.job method) (in module ezff.interfaces.qchem) read_atomic_structure() (in module ezff.interfaces.vasp) read_elastic_moduli() (ezff.interfaces.gulp.job method) read_energy() (ezff.interfaces.gulp.job method) (in module ezff.interfaces.qchem) (in module ezff.interfaces.vasp) read_forcefield_from_file() (ezff.utils.reaxff.reax_forcefield method) read_forcefield_from_string() (ezff.utils.reaxff.reax_forcefield method)

read_forcefield_template() (ezff.FFParam method), [1] (in module ffio) read_phonon_dispersion() (ezff.interfaces.gulp.job method) (in module ezff.interfaces.vasp) read_structure() (ezff.interfaces.gulp.job method) (in module ezff.interfaces.qchem) read_variable_bounds() (ezff.FFParam method), [1] (in module ffio) reax_forcefield (class in ezff.utils.reaxff) run() (ezff.interfaces.gulp.job method)

S

save_evaluated() (ezff.FFParam method), [1]

set_algorithm() (ezff.FFParam method), [1]

W

write_formatted_forcefields() (ezff.utils.reaxff.reax_forcefield method)

write_gulp_library() (ezff.utils.reaxff.reax_forcefield method)