#
# multipie.ipynb
#
from qtdraw import QtDraw
# show tag list.
def show_list(header, lst):
print(header)
if type(lst)==list:
for i in lst:
print(" ", i)
else:
for i, v in lst.items():
print(i, v)
# draw objects.
def draw_equivalent(win):
# draw equivalent site, bond, vector, and orbital.
win.mp_add_site("[1/4,0,1/3]")
win.mp_add_bond("[1/4,0,1/3];[0,1/4,2/3]")
win.mp_add_vector("[0,0,1] # [1/2,1/2,0]", type="Q")
win.mp_add_orbital("3z**2-r**2 # [1/2,1/2,1/2]", type="Q")
def draw_site(win):
# create site SAMB, and draw one of them.
lst = win.mp_site_samb_list("[1/4,0,1/3]")
show_list("site SAMB:", lst)
win.mp_add_site_samb(lst[1])
def draw_bond(win):
# create bond SAMB, and draw one of them.
lst = win.mp_bond_samb_list("[1/2,1/2,0]@[1/4,1/4,0]")
show_list("bond SAMB:", lst)
win.mp_add_bond_samb(lst[3])
def draw_vector(win):
# create vector SAMB, and draw one of them.
lst = win.mp_vector_samb_list("[1/2, 1/2, 0]", "Q")
show_list("vector SAMB:", lst)
win.mp_add_vector_samb("Q02+G01")
def draw_vector_modulation(win):
# create vector SAMB, and draw one of them.
lst = win.mp_vector_samb_list("[1/2, 1/2, 0]", "Q")
show_list("vector SAMB:", lst)
win.mp_add_vector_samb_modulation("[[Q02, 1, [1/2,0,0], cos], [Q02, 1, [0,1/2,0], sin]] : [2,2,1]")
def draw_orbital(win):
# create orbital SAMB, and draw one of them.
lst = win.mp_orbital_samb_list("[0,0,0];[1/2,1/2,0]", "Q", 1)
show_list("orital SAMB:", lst)
win.mp_add_orbital_samb("Q02+G01")
def draw_orbital_modulation(win):
# create orbital SAMB, and draw one of them.
lst = win.mp_orbital_samb_list("[0,0,0];[1/2,1/2,0]", "Q", 1)
show_list("orital SAMB:", lst)
win.mp_add_orbital_samb_modulation("[[Q01, 1, [1/2,0,0], cos], [Q02, 1, [0,1/2,0], sin]] : [2,2,1]")
# === initialization for example ===
win = QtDraw() # create QtDraw application.
win.mp_set_group("D3^4") # set space/point group by Schoenflies notation.
win.set_model("multipie")
fl = [draw_equivalent,draw_site,draw_bond,draw_vector,draw_orbital,draw_vector_modulation,draw_orbital_modulation]
