"""
create model view, info, and basis.
"""
import pickle
from multipie.model.material_model import MaterialModel
from multipie.model.multipie_manager import MultiPieManager
from multipie.model.symmetry_adapted_model import SymmetryAdaptedModel
from multipie.model.util.create_pdf import ModelPDF
# ==================================================
def _create_single_model(model_dict, mpm, view_mode):
"""
create a model view, info, and basis.
Args:
model_dict (dict or str): minimal model information.
mpm (MultiPieManager): multipie manager.
view_mode (str): mode for QtDraw.
"""
model_dict = mpm.read(model_dict)
model_dict = MaterialModel.regularize(model_dict)
model_name = model_dict["model"]
mpm.set_group(model_dict["group"])
mpm.create_subdir(model_dict["option"]["output"])
mpm.log(f"=== creating files for '{model_name}' in {mpm.dirname} ...", None)
# create model.
mpm.log("creating model ... ", None)
cmodel = MaterialModel(model_dict, mpm)
mpm.write(model_name + "_model.py", cmodel, cmodel._header(), model_name)
# create view.
if mpm.qtdraw:
mpm.log("creating view ... ", None)
view = cmodel.create_view(mode=view_mode)
mpm.write(model_name + "_view.qtdw", view, "\nQtDraw data file in Python dict format.\n")
# create SAMB.
mpm.log("creating SAMB ... ", None)
if cmodel["info"]["generate"]["time_reversal_type"] == "electric":
head = ["Q", "G"]
elif cmodel["info"]["generate"]["time_reversal_type"] == "magnetic":
head = ["T", "M"]
else:
head = ["Q", "G", "T", "M"]
samb = SymmetryAdaptedModel(cmodel, mpm=mpm, head=head)
samb_dict = samb.create_dict()
mpm.write(model_name + "_samb.py", samb_dict, SymmetryAdaptedModel._header(), model_name)
# create matrix (real space)
mpm.log("creating SAMB matrix (real space) ... ", None)
samb_matrix_real = samb.create_matrix(fmt="sympy")
if model_dict["option"]["binary_output"]:
filename = model_name + "_matrix.pkl"
full = mpm.filename(filename)
f = open(full, "wb")
pickle.dump(samb_matrix_real, f)
f.close()
mpm.log(f" * wrote '{filename}'.", None)
else:
mpm.write(model_name + "_matrix.py", samb_matrix_real, SymmetryAdaptedModel._matrix_header(), model_name)
# create matrix (momentum space)
if not cmodel["info"]["molecule"] and cmodel["info"]["generate"]["fourier_transform"]:
mpm.log("creating SAMB matrix (momentum space) ... ", None)
samb_matrix = samb.create_matrix_k(full=True, fmt="sympy")
if model_dict["option"]["binary_output"]:
filename = model_name + "_matrix_k.pkl"
full = mpm.filename(filename)
f = open(full, "wb")
pickle.dump(samb_matrix, f)
f.close()
mpm.log(f" * wrote '{filename}'.", None)
else:
mpm.write(model_name + "_matrix_k.py", samb_matrix, SymmetryAdaptedModel._matrix_header_k(), model_name)
# create LaTeX and PDF.
if mpm.pdf:
mpm.log("creating LaTeX and PDF ... ", None)
ModelPDF(cmodel, samb_dict, mpm)
mpm.formatter()
mpm.log("=== total elapsed_time:", "start")
# ==================================================
[docs]
def create_model(
model_list,
topdir=None,
symbolic=True,
parallel=True,
verbose=False,
pdf=True,
formatter=True,
view_mode=None,
qtdraw=True,
):
"""
create model view, info, and basis.
Args:
model_list (dict or list): minimal model information.
topdir (str, optional): top directory for output.
symbolic (bool, optional): output in sympy format ?
parallel (bool, optional): use parallel code.
verbose (bool, optional): verbose parallel info.
pdf (bool, optional): create pdf/tex file.
formatter (bool, optional): format by using black.
view_mode (str, optional): mode for QtDraw, standard/arrow/debug. if None, option in the model is used.
qtdraw (bool, optional): use QtDraw ?
"""
mpm = MultiPieManager(topdir, verbose, symbolic, formatter, pdf, parallel, qtdraw)
if type(model_list) == list:
for model in model_list:
_create_single_model(model, mpm, view_mode)
else:
_create_single_model(model_list, mpm, view_mode)
