16227982322

Committed 11 Jul 2025 07:18PM UTC coverage: 36.605% (+3.6%) from 33.046%

Build # 16227982322

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push

github

Committed by

web-flow

Commit Message

Implement crit-temp and test for Graphene (#124)

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3 of 45 branches covered (6.67%)

Branch coverage included in aggregate %.

11 of 28 new or added lines in 3 files covered. (39.29%)

135 of 332 relevant lines covered (40.66%)

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34.78

/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 sisl

from quant_met import routines
from quant_met.parameters import Parameters

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.
    """
    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=parameters.control.hubbard_int_orbital_basis,
        epsilon=parameters.control.conv_treshold,
        max_iter=parameters.control.max_iter,
        q=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 sisl	3✔
8
9	from quant_met import routines	3✔
10	from quant_met.parameters import Parameters	3✔
11
12	logger = logging.getLogger(__name__)	3✔
13
14
15	def crit_temp(parameters: Parameters) -> None:	3✔
16	"""Self-consistent calculation for the order parameter.
17
18	Parameters
19	----------
20	parameters: Parameters
21	An instance of Parameters containing control settings, the model,
22	and k-point specifications for the T_C calculation.
23	"""
NEW 24	result_path = Path(parameters.control.outdir)	×
NEW 25	result_path.mkdir(exist_ok=True, parents=True)	×
26
NEW 27	hamiltonian = sisl.get_sile(parameters.control.hamiltonian_file).read_hamiltonian()	×
NEW 28	k_grid_obj = sisl.MonkhorstPack(	×
29	hamiltonian.geometry, [parameters.k_points.nk1, parameters.k_points.nk2, 1]
30	)
31
NEW 32	delta_vs_temp, critical_temperatures, fit_fig = routines.search_crit_temp(	×
33	hamiltonian=hamiltonian,
34	kgrid=k_grid_obj,
35	hubbard_int_orbital_basis=parameters.control.hubbard_int_orbital_basis,
36	epsilon=parameters.control.conv_treshold,
37	max_iter=parameters.control.max_iter,
38	q=parameters.control.q,
39	n_temp_points=parameters.control.n_temp_points,
40	)
41
NEW 42	logger.info("Search for T_C completed successfully.")	×
NEW 43	logger.info("Obtained T_Cs: %s", critical_temperatures)	×
44
NEW 45	fit_fig.savefig(	×
46	result_path / f"{parameters.control.prefix}_critical_temperatures_fit.pdf",
47	bbox_inches="tight",
48	)
49
NEW 50	result_file = result_path / f"{parameters.control.prefix}_critical_temperatures.hdf5"	×
NEW 51	delta_vs_temp.to_hdf(result_file, key="delta_vs_temp")	×
NEW 52	with h5py.File(result_file, mode="a") as file:	×
NEW 53	for orbital, crit_temp_orbital in enumerate(critical_temperatures):	×
NEW 54	file.attrs[f"T_C_{orbital}"] = crit_temp_orbital	×
55
NEW 56	logger.info("Results saved to %s", result_file)	×

Ruberhauptmann / quant-met / 16227982322

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