16515863745

Committed 25 Jul 2025 06:56AM UTC coverage: 33.856% (-2.7%) from 36.605%

Build # 16515863745

Build Type

Pull #125

github

Committed by

web-flow

Commit Message

Merge 0d0f60816 into b5a0f599e

Pull Request Pull Request #125: Start q loop

Run Details

3 of 72 branches covered (4.17%)

Branch coverage included in aggregate %.

98 of 255 new or added lines in 13 files covered. (38.43%)

213 of 566 relevant lines covered (37.63%)

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34.48

/src/quant_met/cli/crit_temp.py

"""Functions to run self-consistent calculation for the order parameter."""

import logging
from pathlib import Path

import h5py
import numpy as np
import sisl

from quant_met import routines
from quant_met.parameters import Parameters
from quant_met.parameters.control import CritTemp

logger = logging.getLogger(__name__)


def crit_temp(parameters: Parameters) -> None:
    """Self-consistent calculation for the order parameter.

    Parameters
    ----------
    parameters: Parameters
        An instance of Parameters containing control settings, the model,
        and k-point specifications for the T_C calculation.
    """
    if not isinstance(parameters.control, CritTemp):
        err_msg = "Wrong parameters for crit-temp."
        raise TypeError(err_msg)

    result_path = Path(parameters.control.outdir)
    result_path.mkdir(exist_ok=True, parents=True)

    hamiltonian = sisl.get_sile(parameters.control.hamiltonian_file).read_hamiltonian()
    k_grid_obj = sisl.MonkhorstPack(
        hamiltonian.geometry,
        [parameters.k_points.nk1, parameters.k_points.nk2, 1],
    )

    delta_vs_temp, critical_temperatures, fit_fig = routines.search_crit_temp(
        hamiltonian=hamiltonian,
        kgrid=k_grid_obj,
        hubbard_int_orbital_basis=np.array(parameters.control.hubbard_int_orbital_basis),
        epsilon=parameters.control.conv_treshold,
        max_iter=parameters.control.max_iter,
        q=np.array(parameters.control.q),
        n_temp_points=parameters.control.n_temp_points,
    )

    logger.info("Search for T_C completed successfully.")
    logger.info("Obtained T_Cs: %s", critical_temperatures)

    fit_fig.savefig(
        result_path / f"{parameters.control.prefix}_critical_temperatures_fit.pdf",
        bbox_inches="tight",
    )

    result_file = result_path / f"{parameters.control.prefix}_critical_temperatures.hdf5"
    delta_vs_temp.to_hdf(result_file, key="delta_vs_temp")
    with h5py.File(result_file, mode="a") as file:
        for orbital, crit_temp_orbital in enumerate(critical_temperatures):
            file.attrs[f"T_C_{orbital}"] = crit_temp_orbital

    logger.info("Results saved to %s", result_file)

1	"""Functions to run self-consistent calculation for the order parameter."""
2
3	import logging	3✔
4	from pathlib import Path	3✔
5
6	import h5py	3✔
7	import numpy as np	3✔
8	import sisl	3✔
9
10	from quant_met import routines	3✔
11	from quant_met.parameters import Parameters	3✔
12	from quant_met.parameters.control import CritTemp	3✔
13
14	logger = logging.getLogger(__name__)	3✔
15
16
17	def crit_temp(parameters: Parameters) -> None:	3✔
18	"""Self-consistent calculation for the order parameter.
19
20	Parameters
21	----------
22	parameters: Parameters
23	An instance of Parameters containing control settings, the model,
24	and k-point specifications for the T_C calculation.
25	"""
NEW 26	if not isinstance(parameters.control, CritTemp):	×
NEW 27	err_msg = "Wrong parameters for crit-temp."	×
NEW 28	raise TypeError(err_msg)	×
29
30	result_path = Path(parameters.control.outdir)	×
31	result_path.mkdir(exist_ok=True, parents=True)	×
32
33	hamiltonian = sisl.get_sile(parameters.control.hamiltonian_file).read_hamiltonian()	×
34	k_grid_obj = sisl.MonkhorstPack(	×
35	hamiltonian.geometry,
36	[parameters.k_points.nk1, parameters.k_points.nk2, 1],
37	)
38
39	delta_vs_temp, critical_temperatures, fit_fig = routines.search_crit_temp(	×
40	hamiltonian=hamiltonian,
41	kgrid=k_grid_obj,
42	hubbard_int_orbital_basis=np.array(parameters.control.hubbard_int_orbital_basis),
43	epsilon=parameters.control.conv_treshold,
44	max_iter=parameters.control.max_iter,
45	q=np.array(parameters.control.q),
46	n_temp_points=parameters.control.n_temp_points,
47	)
48
49	logger.info("Search for T_C completed successfully.")	×
50	logger.info("Obtained T_Cs: %s", critical_temperatures)	×
51
52	fit_fig.savefig(	×
53	result_path / f"{parameters.control.prefix}_critical_temperatures_fit.pdf",
54	bbox_inches="tight",
55	)
56
57	result_file = result_path / f"{parameters.control.prefix}_critical_temperatures.hdf5"	×
58	delta_vs_temp.to_hdf(result_file, key="delta_vs_temp")	×
59	with h5py.File(result_file, mode="a") as file:	×
60	for orbital, crit_temp_orbital in enumerate(critical_temperatures):	×
61	file.attrs[f"T_C_{orbital}"] = crit_temp_orbital	×
62
63	logger.info("Results saved to %s", result_file)	×

Ruberhauptmann / quant-met / 16515863745

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