vasppy
stable
API documentation
vasppy
vasppy
Docs
»
Index
Edit on GitHub
Index
A
|
B
|
C
|
D
|
E
|
F
|
G
|
I
|
K
|
L
|
M
|
N
|
O
|
P
|
R
|
S
|
T
|
U
|
V
|
W
|
X
A
absorption_coefficient() (in module vasppy.optics)
add_dr() (vasppy.rdf.Rdf method)
angle() (in module vasppy.cell)
angles() (vasppy.cell.Cell method)
area_of_a_triangle_in_cartesian_space() (in module vasppy.procar)
Atom (class in vasppy.atom)
atom_number_by_species() (vasppy.poscar.Poscar method)
atoms_with_label() (vasppy.configuration.Configuration method)
AutoKPoints (class in vasppy.kpoints)
average() (vasppy.grid.Grid method)
B
by_index() (vasppy.grid.Grid method)
C
Calculation (class in vasppy.calculation)
cartesian_coordinate_at_index() (vasppy.grid.Grid method)
cartesian_coordinates() (vasppy.poscar.Poscar method)
cartesian_to_fractional_coordinates() (vasppy.cell.Cell method)
Cell (class in vasppy.cell)
cell_angles() (vasppy.poscar.Poscar method)
cell_coordinates() (vasppy.poscar.Poscar method)
cell_lengths() (vasppy.poscar.Poscar method)
centre() (vasppy.polyhedron.Polyhedron method)
Configuration (class in vasppy.configuration)
coordinates_by_species() (vasppy.poscar.Poscar method)
coords_are_cartesian() (vasppy.poscar.Poscar method)
coords_are_fractional() (vasppy.poscar.Poscar method)
cube_slice() (vasppy.grid.Grid method)
D
delta_E() (in module vasppy.calculation)
delta_stoichiometry() (in module vasppy.calculation)
Doscar (class in vasppy.doscar)
dr() (vasppy.cell.Cell method)
(vasppy.configuration.Configuration method)
E
effective_mass_calc() (vasppy.procar.Procar method)
energy_string_to_float() (in module vasppy.calculation)
F
fermi_energy_from_outcar() (in module vasppy.outcar)
final_energy_from_outcar() (in module vasppy.outcar)
find_vasp_calculations() (in module vasppy.summary)
fractional_coordinate_at_index() (vasppy.grid.Grid method)
fractional_coordinates() (vasppy.poscar.Poscar method)
fractional_to_cartesian_coordinates() (vasppy.cell.Cell method)
from_file() (vasppy.poscar.Poscar class method)
(vasppy.vaspmeta.VASPMeta class method)
functional (vasppy.summary.Summary attribute)
G
get_numbers_from_string() (in module vasppy.procar)
Grid (class in vasppy.grid)
I
import_calculations_from_file() (in module vasppy.calculation)
in_bohr() (vasppy.poscar.Poscar method)
inside_cell() (vasppy.cell.Cell method)
interatomic_distances() (vasppy.configuration.Configuration method)
interatomic_distances_for_atom() (vasppy.configuration.Configuration method)
interpolate() (in module vasppy.grid)
interpolate_to_orthorhombic_grid() (vasppy.grid.Grid method)
interpolated_value_at_fractional_coordinate() (vasppy.grid.Grid method)
K
k_point_parser() (in module vasppy.procar)
L
labels() (vasppy.poscar.Poscar method)
least_squares_effective_mass() (in module vasppy.procar)
lengths() (vasppy.cell.Cell method)
lines_offset (vasppy.poscar.Poscar attribute)
(vasppy.xdatcar.Xdatcar attribute)
lines_to_numpy_array() (in module vasppy.pimaim)
M
matrix_eigvals() (in module vasppy.optics)
minimum_image() (vasppy.cell.Cell method)
minimum_image_dr() (vasppy.cell.Cell method)
(vasppy.configuration.Configuration method)
N
nearest_image() (vasppy.cell.Cell method)
normalised_data() (vasppy.rdf.Rdf method)
number_of_channels (vasppy.doscar.Doscar attribute)
number_of_header_lines (vasppy.doscar.Doscar attribute)
O
output() (vasppy.poscar.Poscar method)
(vasppy.summary.Summary method)
output_as_cif() (vasppy.poscar.Poscar method)
output_as_pimaim() (vasppy.poscar.Poscar method)
output_as_xtl() (vasppy.poscar.Poscar method)
output_coordinates_only() (vasppy.poscar.Poscar method)
P
parity() (in module vasppy.poscar)
parse_bands() (vasppy.procar.Procar method)
parse_dielectric_data() (in module vasppy.optics)
parse_k_points() (vasppy.procar.Procar method)
parse_occupancy() (vasppy.procar.Procar method)
parse_projections() (vasppy.procar.Procar method)
parse_vasprun() (vasppy.summary.Summary method)
partial_rdf() (vasppy.configuration.Configuration method)
pdos_column_names() (in module vasppy.doscar)
pdos_select() (vasppy.doscar.Doscar method)
pdos_sum() (vasppy.doscar.Doscar method)
per_atom_rdf() (vasppy.configuration.Configuration method)
plot_dielectric_functions() (in module vasppy.optics)
plot_pdos() (vasppy.doscar.Doscar method)
points_are_in_a_straight_line() (in module vasppy.procar)
Polyhedron (class in vasppy.polyhedron)
Poscar (class in vasppy.poscar)
poscar_from_pimaim_restart() (in module vasppy.pimaim)
potcar_eatom_list_from_outcar() (in module vasppy.outcar)
potcar_spec() (in module vasppy.summary)
potcars_are_pbe() (vasppy.summary.Summary method)
print_cbm() (vasppy.summary.Summary method)
print_converged() (vasppy.summary.Summary method)
print_description() (vasppy.summary.Summary method)
print_directory() (vasppy.summary.Summary method)
print_eatom() (vasppy.summary.Summary method)
print_ediffg() (vasppy.summary.Summary method)
print_encut() (vasppy.summary.Summary method)
print_energy() (vasppy.summary.Summary method)
print_file_tracking() (vasppy.summary.Summary method)
print_functional() (vasppy.summary.Summary method)
print_ibrion() (vasppy.summary.Summary method)
print_kpoints() (vasppy.summary.Summary method)
print_lreal() (vasppy.summary.Summary method)
print_neb_energy() (vasppy.summary.Summary method)
print_nelect() (vasppy.summary.Summary method)
print_notes() (vasppy.summary.Summary method)
print_plus_u() (vasppy.summary.Summary method)
print_points() (vasppy.polyhedron.Polyhedron method)
print_potcar() (vasppy.summary.Summary method)
print_status() (vasppy.summary.Summary method)
print_stoichiometry() (vasppy.summary.Summary method)
print_title() (vasppy.summary.Summary method)
print_type() (vasppy.summary.Summary method)
print_vasprun_md5() (vasppy.summary.Summary method)
print_vbm() (vasppy.summary.Summary method)
print_version() (vasppy.summary.Summary method)
print_weighted_band_structure() (vasppy.procar.Procar method)
Procar (class in vasppy.procar)
process_header() (vasppy.doscar.Doscar method)
projections (vasppy.grid.Grid attribute)
projections_parser() (in module vasppy.procar)
R
range_by_species() (vasppy.poscar.Poscar method)
Rdf (class in vasppy.rdf)
read_atomic_dos_as_df() (vasppy.doscar.Doscar method)
read_dimensions() (vasppy.grid.Grid method)
read_from() (vasppy.poscar.Poscar method)
(vasppy.xdatcar.Xdatcar method)
read_from_file() (vasppy.procar.Procar method)
read_from_filename() (vasppy.grid.Grid method)
read_grid() (vasppy.grid.Grid method)
read_header() (vasppy.doscar.Doscar method)
read_projected_dos() (vasppy.doscar.Doscar method)
read_restart_file() (in module vasppy.pimaim)
read_total_dos() (vasppy.doscar.Doscar method)
reciprocal_lattice_from_outcar() (in module vasppy.outcar)
replicate() (vasppy.poscar.Poscar method)
rotate() (vasppy.cell.Cell method)
rotation_matrix() (in module vasppy.cell)
S
sanity_check() (vasppy.procar.Procar method)
scale_stoichiometry() (vasppy.calculation.Calculation method)
select_coordinates() (vasppy.poscar.Poscar method)
sorted() (vasppy.poscar.Poscar method)
stoich (vasppy.summary.Summary attribute)
stoichiometry (vasppy.poscar.Poscar attribute)
Summary (class in vasppy.summary)
supported_flags (vasppy.summary.Summary attribute)
swap_axes() (in module vasppy.poscar)
(vasppy.poscar.Poscar method)
T
to_configuration() (vasppy.poscar.Poscar method)
to_matrix() (in module vasppy.optics)
to_pymatgen_structure() (vasppy.poscar.Poscar method)
total_band_structure() (vasppy.procar.Procar method)
trilinear_interpolation() (in module vasppy.grid)
two_point_effective_mass() (in module vasppy.procar)
U
unit_vectors() (vasppy.cell.Cell method)
V
vasp_version_from_outcar() (in module vasppy.outcar)
VASPMeta (class in vasppy.vaspmeta)
vasppy (module)
vasppy.atom (module)
vasppy.calculation (module)
vasppy.cell (module)
vasppy.configuration (module)
vasppy.data (module)
vasppy.doscar (module)
vasppy.grid (module)
vasppy.kpoints (module)
vasppy.optics (module)
vasppy.outcar (module)
vasppy.pimaim (module)
vasppy.polyhedron (module)
vasppy.poscar (module)
vasppy.procar (module)
vasppy.rdf (module)
vasppy.summary (module)
vasppy.vaspmeta (module)
vasppy.xdatcar (module)
volume() (vasppy.cell.Cell method)
volume_factor() (vasppy.rdf.Rdf method)
W
write_dimensions() (vasppy.grid.Grid method)
write_grid() (vasppy.grid.Grid method)
write_to() (vasppy.poscar.Poscar method)
write_to_filename() (vasppy.grid.Grid method)
X
x_axis() (vasppy.procar.Procar method)
Xdatcar (class in vasppy.xdatcar)
Read the Docs
v: stable
Versions
latest
stable
Downloads
htmlzip
On Read the Docs
Project Home
Builds
Free document hosting provided by
Read the Docs
.