Index

Symbols

-a <author> f90doc command line option -i <intro> f90doc command line option -l f90doc command line option

-n f90doc command line option -s f90doc command line option -t <title> f90doc command line option

_

_arrays (quippy.oo_fortran.FortranDerivedType attribute) _elements (quippy.oo_fortran.FortranDerivedType attribute) _fpointer (quippy.oo_fortran.FortranDerivedType attribute) _get_array_shape() (quippy.oo_fortran.FortranDerivedType method) _interfaces (quippy.oo_fortran.FortranDerivedType attribute) _routines (quippy.oo_fortran.FortranDerivedType attribute)

_runinterface() (quippy.oo_fortran.FortranDerivedType method) _runroutine() (quippy.oo_fortran.FortranDerivedType method) _subobjs (quippy.oo_fortran.FortranDerivedType attribute) _update() (quippy.oo_fortran.FortranDerivedType method) _update_hook() (quippy.oo_fortran.FortranDerivedType method)

A

a15() (in module quippy) add_atoms() (quippy.Atoms method) (quippy.DynamicalSystem method) add_heat() (quippy.DynamicalSystem method) add_property() (quippy.Atoms method) add_thermostat() (quippy.DynamicalSystem method) advance_verlet() (quippy.DynamicalSystem method) advance_verlet1() (quippy.DynamicalSystem method) advance_verlet2() (quippy.DynamicalSystem method) all() (quippy.farray.FortranArray method) alpha_quartz() (in module quippy) alpha_quartz_cubic() (in module quippy) angular_momentum() (quippy.DynamicalSystem method) any() (quippy.farray.FortranArray method) argmax() (quippy.farray.FortranArray method)

argmin() (quippy.farray.FortranArray method) argsort() (quippy.farray.FortranArray method) atomeye (module) AtomEyeView (class in atomeye) atoms (atomeye.AtomEyeView attribute) Atoms (class in quippy) atoms (quippy.DynamicalSystem attribute) AtomsList (class in quippy) AtomsReader (class in quippy) AtomsReaders (in module quippy) AtomsWriter() (in module quippy) AtomsWriters (in module quippy) avg_temp (quippy.DynamicalSystem attribute) avg_time (quippy.DynamicalSystem attribute)

B

bcc() (in module quippy)

C

calc() (quippy.Potential method) calc_connect() (quippy.Atoms method) calc_connect_hysteretic() (quippy.Atoms method) calc_dists() (quippy.Atoms method) capture() (atomeye.AtomEyeView method) carve_cluster() (in module quippy) centre_of_mass() (quippy.Atoms method) centre_of_mass_acc() (quippy.DynamicalSystem method) centre_of_mass_velo() (quippy.DynamicalSystem method) close() (atomeye.AtomEyeView method) col_iter() (quippy.farray.FortranArray method) cols (quippy.farray.FortranArray attribute) connect (quippy.Atoms attribute)

construct_buffer() (in module quippy) convert_farray_to_ndarray() (in module quippy.farray) convert_ndarray_to_farray() (in module quippy.farray) copy() (quippy.Atoms method) cosine() (quippy.Atoms method) cosine_neighbour() (quippy.Atoms method) create_cluster_info_from_mark() (in module quippy) create_embed_and_fit_list() (in module quippy) create_hybrid_weights() (in module quippy) cur_temp (quippy.DynamicalSystem attribute) cutoff (quippy.Atoms attribute) cutoff() (quippy.Potential method) cutoff_break (quippy.Atoms attribute)

D

data (quippy.Atoms attribute) default_settings (in module atomeye) delta (atomeye.AtomEyeView attribute) density() (quippy.Atoms method) diamond() (in module quippy) Dictionary (class in quippy) diff() (quippy.Atoms method) diff_min_image() (quippy.Atoms method)

direction_cosines() (quippy.Atoms method), [1] disable_damping() (quippy.DynamicalSystem method) distance() (quippy.Atoms method) distance_min_image() (quippy.Atoms method) draw_arrows() (atomeye.AtomEyeView method) dw (quippy.DynamicalSystem attribute) DynamicalSystem (class in quippy)

E

elastic_fields() (in module quippy) enable_damping() (quippy.DynamicalSystem method) environment variable PATH, [1] QUIP_ARCH, [1], [2], [3], [4] QUIP_ROOT, [1], [2], [3], [4], [5]

epot (quippy.DynamicalSystem attribute) estimate_origin_extent() (in module quippy) ext_energy (quippy.DynamicalSystem attribute)

F

f2n() (in module quippy.farray) f2py_wrapper_gen (module) f90doc (module) f90doc command line option -a <author> -i <intro> -l -n -s -t <title> farray() (in module quippy.farray) fcc() (in module quippy) fenumerate() (in module quippy.farray) fidentity() (in module quippy.farray)

FortranArray (class in quippy.farray) FortranDerivedType (class in quippy.oo_fortran) FortranDerivedTypes (in module quippy.oo_fortran) frame (atomeye.AtomEyeView attribute) frange() (in module quippy.farray) fvar() (in module quippy.farray) fzeros() (in module quippy.farray)

G

g (quippy.Atoms attribute) graphene_cubic() (in module quippy)

graphene_sheet() (in module quippy) graphene_tube() (in module quippy)

H

has_property() (quippy.Atoms method) hysteretic_connect (quippy.Atoms attribute)

hysteretic_neighbours (quippy.Atoms attribute)

I

initialised (quippy.DynamicalSystem attribute) is_nearest_neighbour() (quippy.Atoms method)

iterframes() (quippy.AtomsReader method)

K

key() (atomeye.AtomEyeView method)

kinetic_energy() (quippy.DynamicalSystem method)

L

lattice (quippy.Atoms attribute)

load_script() (atomeye.AtomEyeView method)

M

map_into_cell() (quippy.Atoms method) mapindices() (quippy.farray.FortranArray method) mean() (quippy.farray.FortranArray method)

minim() (quippy.Potential method) momentum() (quippy.DynamicalSystem method)

N

n (quippy.Atoms attribute) (quippy.DynamicalSystem attribute) n2f() (in module quippy.farray) n_neighbours() (quippy.Atoms method) nconstraints (quippy.DynamicalSystem attribute) ndof (quippy.DynamicalSystem attribute) neighbour() (quippy.Atoms method) neighbours (quippy.Atoms attribute)

nneightol (quippy.Atoms attribute) nonzero() (quippy.farray.FortranArray method) norm() (quippy.farray.FortranArray method) norm2() (quippy.farray.FortranArray method) nrigid (quippy.DynamicalSystem attribute) nsteps (quippy.DynamicalSystem attribute)

P

padded_str_array() (in module quippy.farray) paint() (atomeye.AtomEyeView method) params (quippy.Atoms attribute) patch_f2py (module) PATH, [1]

Potential (class in quippy) print_status() (quippy.DynamicalSystem method) properties (quippy.Atoms attribute) put() (quippy.farray.FortranArray method)

Q

QUIP_ARCH, [1], [2], [3], [4] QUIP_ROOT, [1], [2], [3], [4], [5]

quippy (module) quippy.oo_fortran (module)

R

random_access (quippy.AtomsReader attribute) random_seed (quippy.DynamicalSystem attribute) read() (quippy.Atoms method) read_files() (in module f90doc) realpos() (quippy.Atoms method) redraw() (atomeye.AtomEyeView method) remove_atoms() (quippy.Atoms method) (quippy.DynamicalSystem method)

remove_property() (quippy.Atoms method) rescale_velo() (quippy.DynamicalSystem method) row_iter() (quippy.farray.FortranArray method) rows (quippy.farray.FortranArray attribute) run() (quippy.DynamicalSystem method) run_command() (atomeye.AtomEyeView method)

S

save() (atomeye.AtomEyeView method) select() (quippy.Atoms method) set_atoms() (quippy.Atoms method) set_callback() (quippy.Potential method) set_cutoff() (quippy.Atoms method) set_cutoff_factor() (quippy.Atoms method)

show() (atomeye.AtomEyeView method) (in module atomeye) (quippy.Atoms method) (quippy.AtomsReader method) slab() (in module quippy) sort() (quippy.AtomsList method) stripstrings() (quippy.farray.FortranArray method) sum() (quippy.farray.FortranArray method) supercell() (in module quippy)

T

t (quippy.DynamicalSystem attribute) take() (quippy.farray.FortranArray method) temperature() (quippy.DynamicalSystem method) thermostat_dw (quippy.DynamicalSystem attribute)

thermostat_work (quippy.DynamicalSystem attribute) transform() (in module quippy) tube_radius() (in module quippy)

U

update() (atomeye.AtomEyeView method)

V

view (in module atomeye)

views (in module atomeye)

W

water() (in module quippy) work (quippy.DynamicalSystem attribute) wrap_all() (in module quippy.oo_fortran)

wrap_mod() (in module f2py_wrapper_gen) write() (quippy.Atoms method) (quippy.AtomsReader method)

Z

zero_momentum() (quippy.DynamicalSystem method)