"""
Utility.
This module contains utilities for multipie plugin.
"""
import sympy as sp
import numpy as np
from qtdraw.util.util import str_to_list, str_to_sympy
from qtdraw.widget.validator import convert_to_bond
# ==================================================
[docs]
def check_get_site(txt):
"""
Check and get site.
Args:
txt (str): site.
Returns:
- (ndarray) -- site or None if invalid.
"""
try:
return str_to_sympy(txt, check_shape=(3,))
except ValueError:
return None
# ==================================================
[docs]
def check_get_bond(txt):
"""
Check and get bond.
Args:
txt (str): bond.
Returns:
- (ndarray) -- bond ([v,c]) or None if invalid.
"""
v, c = convert_to_bond(txt)
if v is None:
return None
else:
return np.concatenate([v, c])
# ==================================================
[docs]
def check_get_site_bond(txt, ret_site=False):
"""
Check and get site (bond center) from site_bond.
Args:
txt (str): site_bond.
ret_site (bool, optional): return site ?
Returns:
- (ndarray) -- site, bond ([v,c]) or bond center, or None if invalid.
"""
if "@" in txt or ";" in txt or ":" in txt: # bond.
b = check_get_bond(txt)
if b is None:
return None
if ret_site:
return b[3:]
else:
return b
else:
return check_get_site(txt)
# ==================================================
[docs]
def create_samb_object(z_samb, site, c_samb, z_head, irrep, pg, v, t_odd):
"""
Create SAMB object.
Args:
z_samb (dict): combined SAMB.
site (ndarray): site.
c_samb (dict): cluster SAMB.
z_head (str): multipole type.
irrep (int): irrep. index.
pg (PointGroup): point group.
v (ndarray): vector variable.
t_odd (bool): magnetic bond ?
Returns:
- (ndarray) -- (xyz)-polynomial at each cluster site.
"""
obj = np.full(len(site), sp.S(0))
for i in z_samb[z_head][irrep][1]:
coeff, tag_h, tag_c = i
harm = pg.harmonics[tag_h].expression(v=v)
cluster = c_samb[tag_c]
obj += coeff * harm * cluster
if t_odd:
obj *= -sp.I
return obj
# ==================================================
[docs]
def check_linear_combination(z_samb, form, head):
"""
Check form of linear combination.
Args:
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 ?
"""
irrep_num = {i: len(z_samb[i]) for i in ["Q", "G", "T", "M"]}
var_e = set([f"q{i+1:02d}" for i in range(irrep_num["Q"])] + [f"g{i+1:02d}" for i in range(irrep_num["G"])])
var_m = set([f"t{i+1:02d}" for i in range(irrep_num["T"])] + [f"m{i+1:02d}" for i in range(irrep_num["M"])])
form = form.lower()
form_variable = str_to_sympy(form).free_symbols
t_odd = "Q"
if form_variable.issubset(var_m):
t_odd = "T"
elif not form_variable.issubset(var_e):
return None, None, None
t_odd = head.replace("M", "T").replace("G", "Q") != t_odd
return form, form_variable, t_odd
# ==================================================
# ==================================================
[docs]
def parse_modulation_list(lst):
"""
Parse modulation list.
Args:
lst (str): modulation list in str, [[basis,coeff,k,cos/sin]]
Returns:
- (list) -- modulation list.
"""
try:
lst = str_to_list(lst)
except ValueError:
return [[]]
mod_data = []
for i, row in enumerate(lst):
basis, weight, k, cs = row
mod_data.append([str(i), basis, weight, "[" + ",".join(k) + "]", cs])
return mod_data
