"""
MultiPie information dialog.
This module provides a dialog for group info. in MultiPie dialog.
"""
import numpy as np
import sympy as sp
from PySide6.QtWidgets import QDialog
from multipie.util.util_harmonics import harmonics_decomposition
from qtdraw.widget.custom_widget import Layout
from qtdraw.widget.table_view import TableView
from qtdraw.util.util import to_latex
from qtdraw.multipie.multipie_util import convert_vector_object
# ==================================================
[docs]
class InfoPanel(QDialog):
# ==================================================
def __init__(self, parent, data, header, title, vertical):
"""
Info panel.
Args:
parent (QWidget): parent.
data (list): list of latex string without "$", [[str]].
header (list): header. None is for no header.
title (str): title of window.
vertical (bool): show vertical (sequential number) header ?
"""
super().__init__(parent)
self._pvw = parent.parent._pvw
mathjax = self._pvw._mathjax
self.setWindowTitle(title)
self.resize(800, 600)
layout = Layout(self)
layout.setContentsMargins(10, 10, 10, 10)
size = self._pvw._preference["general"]["size"]
table = TableView(self, data, header, vertical, "black", size - 2, mathjax)
layout.addWidget(table)
self.show()
# ==================================================
[docs]
def show_group_info(group, name, header, data, vertical, parent=None):
"""
Show group info.
Args:
group (Group): group.
name (str): title of dialog.
header (list): header string. None is for no header.
data (list): list of latex string without "$", [[str]].
vertical (bool): show vertical (sequential number) header ?
parent (QWidget, optional): parent.
Returns:
- (InfoPanel) -- panel.
"""
title = name + " - " + group.name(detail=True)
return InfoPanel(parent, data, header, title, vertical)
# ==================================================
[docs]
def show_symmetry_operation(group, parent):
"""
Show symmetry operation panel.
Args:
group (Group): all group.
parent (QWidget): parent.
Returns:
- (InfoPanel) -- symmetry operation panel.
"""
g_type = group.group_type
SO = group.symmetry_operation
name = "Symmetry Operation"
header = ["No", "tag", "matrix (polar)", "det", "TR"]
ops = [group.tag_symmetry_operation(i, True) for i in SO["tag"]]
if group.is_point_group:
mat = [sp.latex(sp.Matrix(i)) for i in SO["fractional"]]
else:
mat = [sp.latex(sp.Matrix(i)[0:3, :]) for i in SO["fractional"]]
det = [str(i) for i in SO["det"]]
if group.is_magnetic_group:
tr = [str(i) for i in SO["tr_sign"]]
data = []
if g_type == "SG":
ps = ["+" + to_latex(i, "vector") for i in SO["plus_set"]]
data.append([r"{\rm PS}"] + ps + [""] * (4 - len(ps)))
data.append(["", "", "", "", ""])
if not group.is_magnetic_group:
for no, i in enumerate(zip(ops, mat, det)):
data.append([str(no + 1)] + list(i) + [""])
else:
for no, i in enumerate(zip(ops, mat, det, tr)):
data.append([str(no + 1)] + list(i))
return show_group_info(group, name, header, data, False, parent)
# ==================================================
[docs]
def show_character_table(group, parent):
"""
Show character table panel.
Args:
group (Group): point group.
parent (QWidget): parent.
Returns:
- (InfoPanel) -- character table panel.
"""
character = group.character
name = "Character Table"
first = [r"{\rm irrep.}"] + [group.tag_symmetry_operation(i[0], True) + f"({len(i)})" for i in character["conjugacy"]]
row = [group.tag_irrep(i, True) for i in character["table"].keys()]
data = [first]
for r, i in zip(row, character["table"].values()):
data.append([r] + [sp.latex(c) for c in i])
return show_group_info(group, name, None, data, False, parent)
# ==================================================
[docs]
def show_wyckoff_site(group, parent):
"""
Show Wyckoff position panel.
Args:
group (Group): group.
parent (QWidget): parent.
Returns:
- (InfoPanel) -- Wyckoff site panel.
"""
g_type = group.group_type
SO = group.symmetry_operation
wp = group.wyckoff["site"]
nop = len(SO["tag"])
data = []
if g_type in ["SG"]:
ps = ["+" + to_latex(i, "vector") for i in SO["plus_set"]]
data.append([r"{\rm PS}"] + ps + [""] * (4 - len(ps)))
data.append(["", "", "", "", ""])
for w, val in wp.items():
sym = val["symmetry"]
pos = val["conventional"]
mp = val["mapping"]
data.append([r"{\rm " + w + "}", r"{\rm " + sym + "}", "", "", ""])
for no, (i, m) in enumerate(zip(pos, mp)):
if nop > 24 and len(m) == nop:
ms = f"[1, ..., {nop}]"
else:
ms = str(m)
data.append([f"{no+1}", to_latex(i, "vector"), ms, "", ""])
data.append(["", "", ""])
name = "Wyckoff Site"
header = ["No", "position", "mapping", "", ""]
return show_group_info(group, name, header, data, False, parent)
# ==================================================
[docs]
def show_wyckoff_bond(group, parent):
"""
Show Wyckoff position panel.
Args:
group (Group): point/space group.
parent (QWidget): parent.
Returns:
- (InfoPanel) -- Wyckoff bond panel.
"""
g_type = group.group_type
SO = group.symmetry_operation
wp = group.wyckoff["bond"]
nop = len(SO["tag"])
data = []
if g_type in ["SG"]:
ps = ["+" + to_latex(i, "vector") for i in SO["plus_set"]]
data.append([r"{\rm PS}"] + ps + [""] * (4 - len(ps)))
data.append(["", "", "", "", ""])
for b_wp, val in wp.items():
# sym = val["symmetry"]
bond = val["conventional"]
mp = val["mapping"]
vector, center = bond[:, 0:3], bond[:, 3:6]
data.append([r"{\rm " + b_wp + "}", "", "", "", ""])
for no, (v, c, m) in enumerate(zip(vector, center, mp)):
if nop > 24 and len(m) == nop:
ms = f"[1, ..., {nop}]"
else:
ms = str(m)
data.append([f"{no+1}", to_latex(v, "vector"), to_latex(c, "vector"), ms, ""])
name = "Wyckoff Bond"
header = ["No", "vector", "center", "mapping", ""]
return show_group_info(group, name, header, data, False, parent)
# ==================================================
[docs]
def show_product_table(group, parent):
"""
Show product table panel.
Args:
group (Group): point group.
parent (QWidget): parent.
Returns:
- (InfoPanel) -- product table panel.
"""
SO = group.symmetry_operation
name = "Product Table"
ops = [group.tag_symmetry_operation(i, True) for i in SO["tag"]]
tbl = [["" for _ in range(len(ops))] for _ in range(len(ops))]
for (i, j), p in SO["product"].items():
ni = SO["tag"].index(i)
nj = SO["tag"].index(j)
tbl[ni][nj] = group.tag_symmetry_operation(p, True)
data = []
data.append([""] + ops)
for r, t in zip(ops, tbl):
data.append([r] + t)
return show_group_info(group, name, None, data, False, parent)
# ==================================================
[docs]
def show_harmonics_decomp(group, basis, rank, head, parent):
"""
Show harmonics decomposition panel.
Args:
group (Group): PG expressed by basis PG.
basis (str): basis PG.
rank (int): rank.
head (str): type, Q/G.
parent (QWidget): parent.
Returns:
- (InfoPanel) -- harmonics decomposition panel.
"""
pg = str(group)
decomp = harmonics_decomposition(basis, pg, rank, head)
name = head + "_harmonics decomposition to " + basis
header = [pg, basis]
data = []
for h, d in decomp:
ex = sp.S(0)
for c, b in d:
ex += c * sp.Symbol(b)
data.append([h, to_latex(ex)])
return show_group_info(group, name, header, data, True, parent)
# ==================================================
[docs]
def show_harmonics_info(group, head, rank, parent):
"""
Show harmonics decomposition panel.
Args:
group (Group): PG expressed by basis PG.
basis (str): basis PG.
rank (int): rank.
head (str): type, Q/G.
parent (QWidget): parent.
Returns:
- (InfoPanel) -- harmonics decomposition panel.
"""
harmonics = group.harmonics.select(X=head, l=rank)
name = f"Harmonics ({head}, {rank})"
header = ["symbol", "expression"]
data = []
for idx, (ex, u, lc) in harmonics.items():
for comp, e in enumerate(ex):
data.append([group.tag_multipole(idx, comp, True), to_latex(e)])
return show_group_info(group, name, header, data, True, parent)
# ==================================================
[docs]
def show_atomic_multipole(group, bra, ket, head, basis_type, tesseral, parent):
"""
Show atomic multipole panel.
Args:
group (Group): PG.
bra (str): bra basis list.
ket (str): ket basis list.
head (str): head.
basis_type (str): basis type.
tesseral (bool): is tesseral basis ?
parent (QWidget): parent.
Returns:
- (InfoPanel) -- symmetry operation panel.
"""
rank_dict = {"s": 0, "p": 1, "d": 2, "f": 3}
mask_idx = {
"s : 1/2": [0, 1],
"p : 1/2, 3/2": [0, 1, 2, 3, 4, 5],
"p : 1/2": [0, 1],
"p : 3/2": [2, 3, 4, 5],
"d : 3/2, 5/2": [0, 1, 2, 3, 4, 5, 6, 7, 8, 9],
"d : 3/2": [0, 1, 2, 3],
"d : 5/2": [4, 5, 6, 7, 8, 9],
"f : 5/2, 7/2": [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13],
"f : 5/2": [0, 1, 2, 3, 4, 5],
"f : 7/2": [6, 7, 8, 9, 10, 11, 12, 13],
}
if basis_type == "jml":
bra_m = mask_idx[bra]
bra = bra.split(":")[0].replace(" ", "")
ket_m = mask_idx[ket]
ket = ket.split(":")[0].replace(" ", "")
mask = (bra_m, ket_m)
else:
mask = None
bra = rank_dict[bra]
ket = rank_dict[ket]
name = "Atomic Multipole"
header = ["No", "multipole", "matrix"]
samb = group.atomic_samb(basis_type, (bra, ket), mask)
if head != "":
samb = samb.select(X=head)
if basis_type == "jml":
bras = group.tag_atomic_basis_proj(basis_type, bra, bra_m, ket=False)
kets = group.tag_atomic_basis_proj(basis_type, ket, ket_m)
bras = ", ".join(to_latex(bras))
kets = ", ".join(to_latex(kets))
else:
if tesseral:
basis = group.atomic_basis(basis_type)
else:
spinful = basis_type[-1] == "s"
samb = group.transform_atomic_samb(samb, ket, bra, spinful=spinful)
tp = "hexagonal" if group.is_hexagonal_subgroup else "cubic"
sf = "spinful" if spinful else "spinless"
basis = group.global_info()["harmonics"]["atomic_basis"][sf][tp]
bras = ", ".join([group.tag_atomic_basis(i, bra, latex=True, ket=False) for i in basis[bra]])
kets = ", ".join([group.tag_atomic_basis(i, ket, latex=True, ket=True) for i in basis[ket]])
samb = samb.sort(("X", ["Q", "G", "T", "M"]), "Gamma", "s", "k", "l", "n", "p")
data = [["", r"{\rm bra}", bras], ["", r"{\rm ket}", kets], ["", "", ""]]
no = 1
for idx, (mat, ex) in samb.items():
for comp, m in enumerate(mat):
data.append([str(no), group.tag_multipole(idx, comp, True, "a"), to_latex(m, "matrix")])
no += 1
return show_group_info(group, name, header, data, False, parent)
# ==================================================
[docs]
def show_response(group, rank, r_type, parent):
"""
Show response tensor panel.
Args:
group (Group): MPG.
rank (int): response tensor rank.
r_type (str): response tensor type.
parent (QWidget): parent.
Returns:
- (InfoPanel) -- response tensor panel.
"""
rank_dict = {0: "s", 1: "p", 2: "d", 3: "f", 4: "g"}
d = group.response_tensor_all(r_type)
lst0 = group.active_multipole
lst = {}
for i in lst0:
for r in range(rank + 1):
if rank_dict[r] in i:
lst[i[0]] = lst.get(i[0], []) + [i[1:]]
data = []
data.append([r"\text{active multipole}"])
if lst.get("Q"):
data.append([r"\text{Q: " + ", ".join(lst["Q"]) + "}"])
if lst.get("G"):
data.append([r"\text{G: " + ", ".join(lst["G"]) + "}"])
if lst.get("T"):
data.append([r"\text{T: " + ", ".join(lst["T"]) + "}"])
if lst.get("M"):
data.append([r"\text{M: " + ", ".join(lst["M"]) + "}"])
data.append([""])
for t, (m, ex) in d.items():
X, rank1, opt = t
if rank1 != rank:
continue
if opt == "":
data.append([r"\text{" + f"rank {rank} tensor" + "}"])
else:
data.append([r"\text{" + f"rank {rank} tensor ({opt})" + "}"])
if not np.all(m == sp.S(0)):
ml = to_latex(m, "matrix")
data.append([ml])
for i, j in ex.items():
data.append([sp.latex(sp.Eq(i, j))])
data.append([""])
name = r_type + " Response Tensor"
return show_group_info(group, name, None, data, False, parent)
# ==================================================
[docs]
def show_site_samb_panel(group, lst, wp, samb_list, samb, parent):
"""
Show site SAMB panel.
Args:
group (Group): point/space group.
lst (list): combo list.
wp (str): wyckoff.
samb_list (list): SAMB (index, comp) list.
samb (dict): SAMB dict.
parent (QWidget): parent.
Returns:
- (InfoPanel) -- site SAMB panel.
"""
name = f"Site SAMB - {wp}"
header = ["tag", "symbol", "symmetry"]
data = []
for tag, (s, comp) in zip(lst, samb_list):
t = r"\texttt{" + tag + "}"
tl = group.tag_multipole(s, comp, latex=True)
ex = to_latex(samb[s][1][comp])
data.append([t, tl, ex])
return show_group_info(group, name, header, data, False, parent)
# ==================================================
[docs]
def show_bond_samb_panel(group, lst, wp, samb_list, samb, parent):
"""
Show bond SAMB panel.
Args:
group (Group): point/space group.
lst (list): combo list.
wp (str): wyckoff.
samb_list (list): SAMB (index, comp) list.
samb (dict): SAMB dict.
parent (QWidget): parent.
Returns:
- (InfoPanel) -- bond SAMB panel.
"""
name = f"Bond SAMB - {wp}"
header = ["tag", "symbol", "symmetry"]
data = []
for tag, (s, comp) in zip(lst, samb_list):
t = r"\texttt{" + tag + "}"
tl = group.tag_multipole(s, comp, latex=True)
ex = to_latex(samb[s][1][comp])
data.append([t, tl, ex])
return show_group_info(group, name, header, data, False, parent)
# ==================================================
[docs]
def show_vector_samb_panel(group, lst, wp, tp, samb_list, samb, parent):
"""
Show vector SAMB panel.
Args:
group (Group): point/space group.
lst (list): combo list.
wp (str): wyckoff.
tp (str): atomic type.
samb_list (list): SAMB (index, comp) list.
samb (dict): SAMB dict.
parent (QWidget): parent.
Returns:
- (InfoPanel) -- vector SAMB panel.
"""
name = f"Vector SAMB - {wp}"
header = ["tag", "symbol", "symmetry", "1st cluster (f.c.)"]
data = []
for tag, (s, comp) in zip(lst, samb_list):
t = r"\texttt{" + tag + "}"
tl = group.tag_multipole(s, comp, latex=True)
ts = samb[s][0][comp]
ts = to_latex(convert_vector_object([group.combined_object(wp, tp, ts)[0]])[0], "vector")
ex = to_latex(samb[s][1][comp])
data.append([t, tl, ex, ts])
return show_group_info(group, name, header, data, False, parent)
# ==================================================
[docs]
def show_orbital_samb_panel(group, lst, wp, tp, samb_list, samb, parent):
"""
Show orbital SAMB panel.
Args:
group (Group): point/space group.
lst (list): combo list.
wp (str): wyckoff.
tp (str): atomic type.
samb_list (list): SAMB (index, comp) list.
samb (dict): SAMB dict.
parent (QWidget): parent.
Returns:
- (InfoPanel) -- orbital SAMB panel.
"""
name = f"Orbital SAMB - {wp}"
header = ["tag", "symbol", "symmetry", "1st cluster (c.c.)"]
data = []
for tag, (s, comp) in zip(lst, samb_list):
t = r"\texttt{" + tag + "}"
tl = group.tag_multipole(s, comp, latex=True)
ts = samb[s][0][comp]
ts = to_latex(group.combined_object(wp, tp, ts)[0])
ex = to_latex(samb[s][1][comp]) # symmetry
data.append([t, tl, ex, ts])
return show_group_info(group, name, header, data, False, parent)
