Index

A

abc() (in module qharv.inspect.axes_pos) abs_grid() (in module qharv.seed.lcao_h5) add_backflow() (in module qharv.seed.xml) afobs() (in module qharv.reel.stat_h5) all_electron_hamiltonian() (in module qharv.seed.qmcpack_in) all_lines_at_idx() (in module qharv.reel.ascii_out) all_lines_with_tag() (in module qharv.reel.ascii_out) append() (in module qharv.seed.xml) arr2text() (in module qharv.seed.xml) ase_atoms() (in module qharv.inspect.axes_elem_pos) ase_drij() (in module qharv.inspect.axes_elem_pos)

ase_get_spacegroup_id() (in module qharv.inspect.axes_pos) ase_gofr() (in module qharv.inspect.grsk) ase_read() (in module qharv.inspect.axes_elem_pos) ase_rij() (in module qharv.inspect.axes_elem_pos) ase_tile() (in module qharv.cross.pqscf) (in module qharv.inspect.axes_elem_pos) assemble_project() (in module qharv.seed.qmcpack_in) atom_text() (in module qharv.cross.pqscf) atomic_coords() (in module qharv.inspect.crystal) auto_distance_table() (in module qharv.inspect.axes_pos) axes_elem_charges_pos() (in module qharv.seed.wf_h5) axes_func_on_grid3d() (in module qharv.inspect.volumetric)

B

backup() (in module qharv.trans.nexus_qmc) backup_calculations() (in module qharv.trans.nexus_qmc) basis_group() (in module qharv.seed.lcao_h5) basisset() (in module qharv.seed.lcao_h5) bcc54_dynamic_backflow() (in module qharv.seed.xml_examples) bcc54_static_backflow() (in module qharv.seed.xml_examples) bg_radfunc() (in module qharv.seed.lcao_h5)

block_text() (in module qharv.reel.ascii_out) bspline_on_rgrid() (in module qharv.inspect.jas) bspline_qmcsystem() (in module qharv.seed.qmcpack_in) build_coeff() (in module qharv.seed.xml) build_jk2_iso() (in module qharv.seed.xml) build_jr2() (in module qharv.seed.xml) build_qmcpack_fname() (in module qharv.reel.mole) bundle_twists() (in module qharv.seed.qmcpack_in)

C

c_over_a() (in module qharv.inspect.axes_pos) cache() (in module qharv.field.sugar) categorize_columns() (in module qharv.sieve.mean_df) change_line() (in module qharv.reel.ascii_out) check_dir_before() (in module qharv.field.sugar) check_grid_shape() (in module qharv.cross.pqscf) check_psp_access() (in module qharv.inspect.inp_xml) check_wf_hdf5() (in module qharv.inspect.inp_xml) check_wfh5_access() (in module qharv.inspect.inp_xml)

clean_path() (in module qharv.reel.mole) color_scatter() (in module qharv.inspect.volumetric) concat_return() (in module qharv.field.sugar) copy_charge_density() (in module qharv.cross.pwscf) cox() (in module qharv.field.kyrt) coy() (in module qharv.field.kyrt) create() (in module qharv.sieve.mean_df) create_legend() (in module qharv.field.kyrt) cubic_pos() (in module qharv.inspect.axes_pos)

D

default_pbc() (in module qharv.inspect.axes_elem_pos) dfme() (in module qharv.sieve.mean_df) dimer_pairs_and_dists() (in module qharv.inspect.axes_pos) dimer_rep() (in module qharv.inspect.axes_pos) disp_in_box() (in module qharv.inspect.box_pos) disperse() (in module qharv.seed.qmcpack_in) displacement() (in module qharv.inspect.axes_pos) displacement_table() (in module qharv.inspect.box_pos)

draw_atoms() (in module qharv.inspect.crystal) draw_cell() (in module qharv.inspect.crystal) draw_crystal() (in module qharv.inspect.crystal) draw_dimers() (in module qharv.inspect.crystal) draw_forces() (in module qharv.inspect.crystal) draw_wigner_seitz_cell() (in module qharv.inspect.crystal) dset2spo() (in module qharv.seed.xml) dsk_from_skall() (in module qharv.reel.stat_h5) dynamic_ae_ham() (in module qharv.seed.xml_examples)

E

ee_ham() (in module qharv.seed.xml_examples) error() (in module qharv.reel.scalar_dat) errorshade() (in module qharv.field.kyrt)

expand_twists() (in module qharv.seed.qmcpack_in) extract_checkpoint_walkers() (in module qharv.reel.config_h5) extract_twists() (in module qharv.sieve.scalar_h5)

F

figax3d() (in module qharv.inspect.volumetric) figaxad() (in module qharv.field.kyrt) files_with_regex() (in module qharv.reel.mole) find() (in module qharv.reel.mole) find_dimers() (in module qharv.inspect.axes_pos)

find_header_lines() (in module qharv.reel.scalar_dat) find_iopt() (in module qharv.inspect.jas) find_run_folders() (in module qharv.trans.nexus_qmc) findall() (in module qharv.reel.mole) ft_iso3d() (in module qharv.inspect.grsk)

G

get() (in module qharv.seed.wf_h5) get_axes() (in module qharv.seed.xml) get_bands() (in module qharv.seed.wf_h5) get_bin_edges() (in module qharv.inspect.grsk) get_cmap() (in module qharv.field.kyrt) get_cmat() (in module qharv.seed.wf_h5) get_coeff() (in module qharv.inspect.jas) get_gofr_norm() (in module qharv.inspect.grsk) get_key_value_pairs() (in module qharv.reel.ascii_out) get_nelec() (in module qharv.seed.xml) get_norm() (in module qharv.field.kyrt) get_nvecs() (in module qharv.inspect.axes_pos) get_orb_in_pw() (in module qharv.seed.wf_h5)

get_orb_on_grid() (in module qharv.seed.wf_h5) get_orbs() (in module qharv.seed.wf_h5) get_param() (in module qharv.seed.xml) get_pos() (in module qharv.seed.xml) get_progress_bar() (in module qharv.field.sugar) get_sc_cmat() (in module qharv.seed.wf_h5) get_string_io() (in module qharv.reel.scalar_dat) get_style() (in module qharv.field.kyrt) get_twist() (in module qharv.seed.wf_h5) get_twists() (in module qharv.seed.wf_h5) get_ymean_yerror() (in module qharv.sieve.scalar_h5) gofr() (in module qharv.reel.stat_h5) gpr_errorshade() (in module qharv.field.kyrt) gr2sk() (in module qharv.inspect.grsk)

H

heg_system() (in module qharv.seed.xml_examples)

I

i4_dynamic_jastrow() (in module qharv.seed.xml_examples) ift_iso3d() (in module qharv.inspect.grsk) input_keywords() (in module qharv.cross.pwscf)

inset_zoom() (in module qharv.field.kyrt) interpret_qmcpack_fname() (in module qharv.reel.mole) inverse_st_map() (in module qharv.trans.move) isosurf() (in module qharv.inspect.volumetric)

K

kpoint_path() (in module qharv.seed.wf_h5)

krig() (in module qharv.field.kyrt) ktext_frac() (in module qharv.cross.pwscf)

L

lattice_vectors() (in module qharv.inspect.crystal) linex() (in module qharv.sieve.mean_df) loadh5() (in module qharv.reel.config_h5)

locate_block() (in module qharv.reel.ascii_out) lr_mark() (in module qharv.reel.ascii_out) ls() (in module qharv.seed.wf_h5) (in module qharv.seed.xml)

M

make_atoms() (in module qharv.inspect.axes_elem_pos) make_node() (in module qharv.seed.xml) me2d() (in module qharv.reel.stat_h5) mean_and_err() (in module qharv.reel.stat_h5) mean_error_scalar_df() (in module qharv.sieve.scalar_df)

mean_error_text() (in module qharv.refine.scalar) merge_list() (in module qharv.sieve.scalar_df) mf_from_chkfile() (in module qharv.cross.pqscf) mix_est_correction() (in module qharv.sieve.scalar_df) mkdir() (in module qharv.field.sugar) move_by_st_map() (in module qharv.trans.move)

N

name_sep_val() (in module qharv.reel.ascii_out) name_val_table() (in module qharv.reel.ascii_out)

nofk() (in module qharv.reel.stat_h5) normalize_cmat() (in module qharv.seed.wf_h5)

O

open_read() (in module qharv.reel.config_h5) open_write() (in module qharv.reel.config_h5)

opt_vars() (in module qharv.reel.qmcpack_out) orb_rot_meta() (in module qharv.reel.qmcpack_out) orb_rot_opt_vars() (in module qharv.reel.qmcpack_out)

P

parse() (in module qharv.reel.scalar_dat) (in module qharv.seed.xml) particle_group_from_pos() (in module qharv.seed.qmcpack_in) path_loc() (in module qharv.reel.stat_h5) pbyp_dmc() (in module qharv.seed.xml_examples) pbyp_var_optimize() (in module qharv.seed.xml_examples)

pbyp_vmc() (in module qharv.seed.xml_examples) poly_extrap_to_x0() (in module qharv.sieve.scalar_df) pos_in_axes() (in module qharv.inspect.axes_pos) pos_in_box() (in module qharv.inspect.box_pos) pretty_up() (in module qharv.field.kyrt) pw_to_r() (in module qharv.cross.pqscf)

Q

qharv (module) qharv.cross (module) qharv.cross.pqscf (module) qharv.cross.pwscf (module) qharv.field (module) qharv.field.kyrt (module) qharv.field.sugar (module) qharv.inspect (module) qharv.inspect.axes_elem_pos (module) qharv.inspect.axes_pos (module) qharv.inspect.box_pos (module) qharv.inspect.crystal (module) qharv.inspect.grsk (module) qharv.inspect.inp_xml (module) qharv.inspect.jas (module) qharv.inspect.volumetric (module) qharv.reel (module) qharv.reel.ascii_out (module) qharv.reel.config_h5 (module)

qharv.reel.forlib (module) qharv.reel.mole (module) qharv.reel.qmcpack_out (module) qharv.reel.scalar_dat (module) qharv.reel.stat_h5 (module) qharv.refine (module) qharv.refine.scalar (module) qharv.seed (module) qharv.seed.lcao_h5 (module) qharv.seed.qmcpack_in (module) qharv.seed.wf_h5 (module) qharv.seed.xml (module) qharv.seed.xml_examples (module) qharv.sieve (module) qharv.sieve.mean_df (module) qharv.sieve.scalar_df (module) qharv.sieve.scalar_h5 (module) qharv.trans (module) qharv.trans.move (module) qharv.trans.nexus_qmc (module)

R

r_to_pw() (in module qharv.cross.pqscf) raxes() (in module qharv.inspect.axes_pos) rcut() (in module qharv.inspect.inp_xml) rdm1() (in module qharv.reel.stat_h5) read() (in module qharv.reel.ascii_out) (in module qharv.reel.scalar_dat) (in module qharv.seed.wf_h5) (in module qharv.seed.xml) read_dat() (in module qharv.inspect.jas)

read_gaussian_cube() (in module qharv.inspect.volumetric) read_to_list() (in module qharv.reel.scalar_dat) read_xsf_datagrid_3d_density() (in module qharv.inspect.volumetric) reblock() (in module qharv.sieve.scalar_df) reblock_scalar_df() (in module qharv.sieve.scalar_df) remove() (in module qharv.seed.xml) rhok_from_skall() (in module qharv.reel.stat_h5) rins() (in module qharv.inspect.axes_pos) rs() (in module qharv.inspect.axes_pos) rwsc() (in module qharv.inspect.axes_pos)

S

save_dict() (in module qharv.reel.config_h5) save_vec() (in module qharv.reel.config_h5) saveh5() (in module qharv.reel.config_h5) scalar_colorbar() (in module qharv.field.kyrt) scalar_colormap() (in module qharv.field.kyrt) set_default_atoms_styles() (in module qharv.inspect.crystal) set_default_cell_styles() (in module qharv.inspect.crystal) set_gc_occ() (in module qharv.seed.qmcpack_in) set_label_font() (in module qharv.field.kyrt) set_legend_marker_size() (in module qharv.field.kyrt) set_norb() (in module qharv.seed.qmcpack_in) set_nwalker() (in module qharv.seed.qmcpack_in) set_param() (in module qharv.seed.xml) set_style() (in module qharv.field.kyrt) set_tick_font() (in module qharv.field.kyrt) set_xy_format() (in module qharv.field.kyrt) show() (in module qharv.seed.xml)

show_fit() (in module qharv.field.kyrt) show_h5progress() (in module qharv.field.sugar) show_spline() (in module qharv.field.kyrt) simulationcell_from_axes() (in module qharv.seed.qmcpack_in) single_column() (in module qharv.reel.scalar_dat) sk2gr() (in module qharv.inspect.grsk) skip_exist_file() (in module qharv.field.sugar) smooth_bspline() (in module qharv.field.kyrt) source_target_map() (in module qharv.trans.move) spin_path() (in module qharv.seed.wf_h5) spline_volumetric() (in module qharv.inspect.volumetric) sposet() (in module qharv.seed.lcao_h5) state_path() (in module qharv.seed.wf_h5) static_ae_ham() (in module qharv.seed.xml_examples) static_coul_ae_ham() (in module qharv.seed.xml_examples) stay() (in module qharv.reel.ascii_out) str_rep() (in module qharv.seed.xml) swap_node() (in module qharv.seed.xml)

T

taw() (in module qharv.sieve.mean_df) text2arr() (in module qharv.seed.xml) text2vec() (in module qharv.seed.xml) text_df() (in module qharv.refine.scalar) text_df_obs_exobs() (in module qharv.refine.scalar) text_mean_error() (in module qharv.refine.scalar)

tmat() (in module qharv.inspect.axes_pos) ts_extrap() (in module qharv.sieve.scalar_df) ts_extrap_obs() (in module qharv.sieve.scalar_df) turn_off_jas_opt() (in module qharv.seed.xml) twist_average_h5() (in module qharv.sieve.scalar_h5) twist_concat_h5() (in module qharv.sieve.scalar_h5)

U

ud_electrons() (in module qharv.seed.qmcpack_in)

V

validate_bspline_rcut() (in module qharv.inspect.inp_xml)

volume() (in module qharv.inspect.axes_pos)

W

wbyw_dmc() (in module qharv.seed.xml_examples) wbyw_optimize() (in module qharv.seed.xml_examples) wbyw_vmc() (in module qharv.seed.xml_examples) write() (in module qharv.reel.scalar_dat) (in module qharv.seed.xml) write_atoms() (in module qharv.seed.wf_h5) write_gaussian_cube() (in module qharv.inspect.volumetric)

write_gaussian_cube_text() (in module qharv.inspect.volumetric) write_gvecs() (in module qharv.seed.wf_h5) write_kpoint() (in module qharv.seed.wf_h5) write_misc() (in module qharv.seed.wf_h5) write_stanford_ply() (in module qharv.inspect.volumetric) write_supercell() (in module qharv.seed.wf_h5) write_wavefront_obj() (in module qharv.inspect.volumetric) write_wf() (in module qharv.seed.wf_h5)

X

xtop() (in module qharv.field.kyrt)

xyye() (in module qharv.sieve.mean_df)

Y

yright() (in module qharv.field.kyrt)