Index

A

acknowledge_pair() (thermo.tools.lj.LJ method) acknowledge_pairs() (thermo.tools.lj.LJ method) add_basis() (in module thermo.gpumd.preproc) add_group_by_position() (in module thermo.gpumd.preproc)

add_group_by_type() (in module thermo.gpumd.preproc) add_param() (thermo.tools.lj.LJ method) add_UFF_params() (thermo.tools.lj.LJ method) ase_atoms_to_gpumd() (in module thermo.gpumd.io) ase_atoms_to_lammps() (in module thermo.lammps.io)

C

compare_forces() (in module thermo.shared.force) convert_gpumd_atoms() (in module thermo.gpumd.io) create_basis() (in module thermo.gpumd.io)

create_file() (thermo.tools.lj.LJ method) create_kpoints() (in module thermo.gpumd.io) custom_cutoff() (thermo.tools.lj.LJ method)

E

extract_dt() (in module thermo.lammps.data)

G

get_dimensions() (in module thermo.lammps.data) get_frequency_info() (in module thermo.gpumd.data)

get_gkma_kappa() (in module thermo.gpumd.calc) get_GKTC() (in module thermo.lammps.calc) get_heat_flux() (in module thermo.lammps.calc)

H

hnemd_spectral_kappa() (in module thermo.gpumd.calc)

I

ignore_pair() (thermo.tools.lj.LJ method)

ignore_pairs() (thermo.tools.lj.LJ method) import_trajectory() (in module thermo.gpumd.io)

L

lammps_atoms_to_gpumd() (in module thermo.gpumd.io) lb_mixing() (in module thermo.tools.lj) LJ (class in thermo.tools.lj) load_compute() (in module thermo.gpumd.data) load_dos() (in module thermo.gpumd.data) load_force() (in module thermo.gpumd.data) load_forces() (in module thermo.shared.force) load_hac() (in module thermo.gpumd.data) load_heatmode() (in module thermo.gpumd.data) load_kappa() (in module thermo.gpumd.data)

load_kappamode() (in module thermo.gpumd.data) load_omega2() (in module thermo.gpumd.data) load_saved_heatmode() (in module thermo.gpumd.data) load_saved_kappamode() (in module thermo.gpumd.data) load_sdc() (in module thermo.gpumd.data) load_shc() (in module thermo.gpumd.data) load_thermo() (in module thermo.gpumd.data) load_UFF() (in module thermo.tools.lj) load_vac() (in module thermo.gpumd.data) load_velocity() (in module thermo.gpumd.data) load_xyz() (in module thermo.gpumd.io)

R

reduce_frequency_info() (in module thermo.gpumd.data) remove_custom_cutoff() (thermo.tools.lj.LJ method) remove_param() (thermo.tools.lj.LJ method)

repeat() (in module thermo.gpumd.preproc) replace_UFF_params() (thermo.tools.lj.LJ method) running_ave() (in module thermo.gpumd.calc)

S

set_cut_scale() (thermo.tools.lj.LJ method)

set_global_cutoff() (thermo.tools.lj.LJ method) set_velocities() (in module thermo.gpumd.preproc)

T

tail() (in module thermo.gpumd.data) thermo.gpumd.calc (module) thermo.gpumd.data (module) thermo.gpumd.io (module) thermo.gpumd.preproc (module)

thermo.lammps.calc (module) thermo.lammps.data (module) thermo.lammps.io (module) thermo.shared.force (module) thermo.tools.lj (module)