MultiPie

MultiPie Plugin

Multipie plugin.

This module provides MultiPie plugin.

MultiPie Dialog

Multipie dialog.

This module provides a dialog for drawing objects with the help of MultiPie.

class MultiPieDialog(parent)

Bases: QDialog

MultiPie dialog.

Parameters:

parent (MultiPiePlugin) -- parent.

basis_add_bond(scale=None)

Add bond cluster SAMB.

Parameters:

scale (float, optional) -- width scale.

basis_add_hopping(scale=1.0)

Add hopping SAMB.

Parameters:

scale (float, optional) -- length scale.

basis_add_orbital()

Add orbital cluster SAMB.

basis_add_orbital_lc(scale=1.0)

Add linear combination of orbital cluster SAMB.

Parameters:

scale (float, optional) -- size scale.

basis_add_site(scale=None)

Add site cluster SAMB.

Parameters:

scale (float, optional) -- size scale.

basis_add_vector()

Add vector cluster SAMB.

basis_add_vector_lc(scale=1.0)

Add linear combination of vector cluster SAMB.

Parameters:

scale (float, optional) -- length scale.

basis_gen_bond()

Generate bond cluster SAMB.

basis_gen_orbital()

Generate orbital cluster SAMB.

basis_gen_orbital_modulation()

Generate orbital modulation.

basis_gen_site()

Generate site cluster SAMB.

basis_gen_vector()

Generate vector cluster SAMB.

basis_gen_vector_modulation()

Generate vector modulation.

basis_set_bond_select()

Set bond cluster SAMB selection list.

basis_set_orbital_select()

Set orbital cluster SAMB selection list.

basis_set_site_select()

Set site cluster SAMB selection list.

basis_set_vector_select()

Set vector cluster SAMB selection list.

close()

Close dialogs.

create_basis_panel(parent)

Create basis panel.

Parameters:

parent (QWidget) -- parent.

Returns:

• (QWidget) -- panel.

create_group_panel(parent)

Create group panel.

Parameters:

parent (QWidget) -- parent.

Returns:

• (QWidget) -- panel.

create_object_panel(parent)

Create object panel.

Parameters:

parent (QWidget) -- parent.

Returns:

• (QWidget) -- panel.

create_sub_group_panel(parent)

Create subgroup panel.

Parameters:

parent (QWidget) -- parent.

Returns:

• (QWidget) -- panel.

obj_add_bond(scale=1.0, color=None, color2=None)

Add representative bond in object dict.

Parameters:

• scale (float, optional) -- width scale.

• color (str, optional) -- color.

• color2 (str, optional) -- color2.

obj_add_harmonics(scale=1.0)

Add equivalent poing-group harmonics in object dict.

Parameters:

scale (float, optional) -- size scale.

obj_add_orbital(scale=1.0)

Add equivalent orbitals in object dict.

Parameters:

scale (float, optional) -- size scale.

obj_add_site(scale=1.0, color=None)

Add representative site in object dict.

Parameters:

• scale (float, optional) -- size scale.

• color (str, optional) -- color.

obj_add_vector(scale=1.0)

Add equivalent vectors in object dict.

Parameters:

scale (float, optional) -- length scale.

set_atomic_basis_type(basis_type)

Set atomic multipole basis type.

Parameters:

basis_type (str) -- basis type.

set_atomic_bra_ket()

Set bra and ket basis of atomic multipole.

set_atomic_type(a_type)

Set atomic multipole type.

Parameters:

a_type (str) -- atomic multipole type.

set_basis_connection()

Set connections in basis panel.

set_basis_item()

Set basis widgets.

set_basis_panel_value()

Set initial values in basis panel.

set_crystal_type(crystal)

Set crystal type.

Parameters:

crystal (str) -- crystal type.

set_group(tag)

Set current group.

Parameters:

tag (TagGroup or str) -- group tag.

set_group_connection()

Set connections in group panel.

set_group_item(point_group=None)

Set group widgets.

Parameters:

point_group (str, optional) -- point group.

set_group_panel_value()

Set initial values in group panel.

set_group_type(index)

Set group type.

Parameters:

index (int) -- 0 (to SG), 1 (to PG).

set_harmonics_decomp(to_pg)

Set harmonics decomposition.

Parameters:

to_pg (str) -- destination point group.

set_harmonics_item()

Set harmonics widgets.

set_harmonics_rank(rank)

Set harmonics rank.

Parameters:

rank (str) -- harmonics rank.

set_harmonics_type(h_type)

Set harmonics type.

Parameters:

h_type (str) -- harmonics type.

set_irrep_decomp()

Set decomposition of product of irreps.

set_irrep_item()

Set irrep widgets.

set_obj_harmonics()

Set harmonics in object panel.

set_obj_harmonics_rank()

Set harmonics rank in object panel.

set_obj_harmonics_type()

Set harmonics type in object panel.

set_obj_orbital_type(o_type)

Set orbital type in object panel.

Parameters:

o_type (str) -- orbital type.

set_obj_vector_type(v_type)

Set vector type in object panel.

Parameters:

v_type (str) -- vector type.

set_obj_wyckoff()

Set Wyckoff position in object panel.

set_object_connection()

Set connections in object panel.

set_object_panel_value()

Set initial values in object panel.

set_response_rank(rank)

Set rank of response tensor.

Parameters:

rank (str) -- rank of response tensor.

set_response_type(r_type)

Set type of response tensor.

Parameters:

r_type (str) -- type of response tensor.

set_vc_neighbor()

Set neighbor list in virtual cluster.

set_vc_wyckoff(wp)

Set wyckoff in virtual cluster.

Parameters:

wp (str) -- Wyckoff position.

set_wyckoff_item()

Set Wyckoff list.

show_atomic()

Show atomic multipole panel.

show_character_table()

Show character table panel.

show_harmonics()

Show harmonics panel.

show_harmonics_decomp()

Show harmonics decomposition panel.

show_product_table()

Show product table panel.

show_response()

Show response tensor panel.

show_symmetry_operation()

Show symmetry operation panel.

show_virtual_cluster()

Show virtual cluster panel.

show_wyckoff()

Show Wyckoff position panel.

property basis

Basis status dict.

property group

Group status dict.

property obj

Object status dict.

property plus

Plus status dict.

Info Dialog

Info. dialog.

This module provides a dialog for group info. in MultiPie dialog.

class InfoPanel(parent, data, header, title, vertical)

Bases: QDialog

Info panel.

Parameters:

• parent (QWidget) -- parent.

• data (list) -- list of latex string without "$", [[str]].

• header (list) -- header. None is for no header.

• title (str) -- title of window.

• vertical (bool) -- show vertical (sequential number) header ?

show_atomic_multipole(group, bra, ket, am, parent)

Show atomic multipole panel.

Parameters:

• group (PointGroup) -- point group.

• bra (list) -- bra basis list.

• ket (list) -- ket basis list.

• am (dict) -- atomic multipoles.

• parent (QWidget) -- parent.

Returns:

• (InfoPanel) -- symmetry operation panel.

show_character_table(group, parent)

Show character table panel.

Parameters:

• group (PointGroup) -- point group.

• parent (QWidget) -- parent.

Returns:

• (InfoPanel) -- character table panel.

show_group_info(group, name, header, data, vertical, parent=None)

Show group info.

Parameters:

• group (PointGroup or SpaceGroup) -- group.

• name (str) -- title of dialog.

• header (list) -- header string. None is for no header.

• data (list) -- list of latex string without "$", [[str]].

• vertical (bool) -- show vertical (sequential number) header ?

• parent (QWidget, optional) -- parent.

Returns:

• (InfoPanel) -- panel.

show_harmonics(group, rank, head, parent)

Show harmonics panel.

Parameters:

• group (PointGroup) -- point group.

• rank (int) -- harmonics rank.

• head (str) -- harmonics type.

• parent (QWidget) -- parent.

Returns:

• (InfoPanel) -- harmonics panel.

show_harmonics_decomp(group, rank, head, to_pg, parent)

Show harmonics decomposition panel.

Parameters:

• group (PointGroup) -- point group.

• rank (int) -- harmonics rank.

• head (str) -- harmonics type.

• to_pg (str) -- destination point group.

• parent (QWidget) -- parent.

Returns:

• (InfoPanel) -- harmonics decomposition panel.

show_product_table(group, parent)

Show product table panel.

Parameters:

• group (PointGroup) -- point group.

• parent (QWidget) -- parent.

Returns:

• (InfoPanel) -- product table panel.

show_response(group, rank, r_type, parent)

Show response tensor panel.

Parameters:

• group (PointGroup) -- point group.

• rank (int) -- response tensor rank.

• r_type (str) -- response tensor type.

• parent (QWidget) -- parent.

Returns:

• (InfoPanel) -- response tensor panel.

show_symmetry_operation(group, parent)

Show symmetry operation panel.

Parameters:

• group (PointGroup) -- point group.

• parent (QWidget) -- parent.

Returns:

• (InfoPanel) -- symmetry operation panel.

show_virtual_cluster(group, wp, parent)

Show virtual cluster panel.

Parameters:

• group (PointGroup) -- point group.

• wp (str) -- Wyckoff position.

• parent (QWidget) -- parent.

Returns:

• (InfoPanel) -- virtual cluster panel.

show_wyckoff(group, parent)

Show Wyckoff position panel.

Parameters:

• group (PointGroup) -- point group.

• parent (QWidget) -- parent.

Returns:

• (InfoPanel) -- Wyckoff position panel.

Modulation Dialog

Modulation dialog.

This module provides a dialog for modulation dialog.

class ModulationDialog(widget, basis, modulation, head, is_orbital=False, parent=None)

Bases: QDialog

Modulation dialog.

Parameters:

• widget (PyVistaWidget) -- widget.

• basis (list) -- valid basis list.

• modulation (str) -- modulation list.

• head (str) -- multipole type.

• is_orbital (bool, optional) -- orbital plot ?

• parent (QWidget, optional) -- parent.

accept()

Accept input.

add_data()

Add data in panel.

add_modulation()

Add modulation.

apply(button)

Apply input.

close()

Close.

create_panel(data, parent)

Create panel.

Parameters:

• data (list) -- modulation data.

• parent (QWidget) -- parent.

Returns:

• (QWidget) -- panel widget.

get_raw_data()

Get raw modulation list.

Returns:

• (list) -- modulation list.

reject()

Reject input.

remove_data()

Remove data in panel.

Utility

Utility.

This module contains utilities for multipie plugin.

check_get_bond(txt)

Check and get bond.

Parameters:

txt (str) -- bond.

Returns:

• (NSArray) -- bond or None if invalid.

check_get_site(txt)

Check and get site.

Parameters:

txt (str) -- site.

Returns:

• (NSArray) -- site or None if invalid.

check_get_site_bond(txt, ret_site=False)

Check and get site (bond center) from site_bond.

Parameters:

• txt (str) -- site_bond.

• ret_site (bool, optional) -- return site ?

Returns:

• (NSArray) -- site, bond or bond center, or None if invalid.

check_linear_combination(z_samb, form, head)

Check form of linear combination.

Parameters:

• z_samb (dict) -- combined SAMB.

• form (str) -- expression of linear combination.

• head (str) -- multipole type.

Returns:

• (str) -- expression of linear combination (lower case).

• (set) -- used variables.

• (bool) -- magnetic bond ?

combined_format(tag_list)

Create formatted combined SAMB.

Parameters:

tag_list (tuple) -- (Z,X,Y) tag.

Returns:

• (str) -- formatted combined SAMB.

create_samb_object(z_samb, site, c_samb, z_head, irrep, pg, v, t_odd)

Create SAMB object.

Parameters:

• z_samb (dict) -- combined SAMB.

• site (NSArray) -- site.

• c_samb (dict) -- cluster SAMB.

• z_head (str) -- multipole type.

• irrep (int) -- irrep. index.

• pg (PointGroup) -- point group.

• v (NSArray) -- vector variable.

• t_odd (bool) -- magnetic bond ?

Returns:

• (NSArray) -- (xyz)-polynomial at each cluster site.

parse_modulation_list(lst)

Parse modulation list.

Parameters:

lst (str) -- modulation list in str, [[basis,coeff,k,cos/sin]]

Returns:

• (list) -- modulation list.