16489119678

Committed 24 Jul 2025 06:05AM UTC coverage: 34.768% (-1.8%) from 36.605%

Build # 16489119678

Build Type

Pull #125

github

Committed by

web-flow

Commit Message

Merge b4aa50e23 into b5a0f599e

Pull Request Pull Request #125: Start q loop

Run Details

3 of 67 branches covered (4.48%)

Branch coverage included in aggregate %.

92 of 226 new or added lines in 11 files covered. (40.71%)

23 existing lines in 2 files now uncovered.

207 of 537 relevant lines covered (38.55%)

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21.62

/src/quant_met/cli/scf.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 bdg, routines
from quant_met.parameters import Parameters

logger = logging.getLogger(__name__)


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

    Parameters
    ----------
    parameters: Parameters
        An instance of Parameters containing control settings.
    """
    result_path = Path(parameters.control.outdir)
    result_path.mkdir(exist_ok=True, parents=True)
    result_file = result_path / f"{parameters.control.prefix}.hdf5"

    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],
    )

    solved_gap = routines.self_consistency_loop(
        hamiltonian=hamiltonian,
        kgrid=k_grid_obj,
        beta=parameters.control.beta,
        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,
    )

    logger.info("Self-consistency loop completed successfully.")
    logger.debug("Obtained delta values: %s", solved_gap)

    with h5py.File(result_file, "a") as f:
        f.create_dataset("delta", data=solved_gap)
    logger.info("Results saved to %s", result_file)

    if parameters.control.calculate_additional is True:
        logger.info("Calculating additional things.")

        bdg_energies, bdg_wavefunctions = bdg.diagonalize_bdg(
            hamiltonian=hamiltonian,
            kgrid=k_grid_obj,
            delta_orbital_basis=solved_gap,
            q=parameters.control.q,
        )

        current = bdg.calculate_current_density(
            hamiltonian=hamiltonian,
            k=k_grid_obj,
            bdg_energies=bdg_energies,
            bdg_wavefunctions=bdg_wavefunctions,
            beta=parameters.control.beta,
        )
        sf_weight_conv, sf_weight_geom = bdg.calculate_superfluid_weight(
            hamiltonian=hamiltonian,
            kgrid=k_grid_obj,
            beta=parameters.control.beta,
            delta_orbital_basis=solved_gap,
        )

        with h5py.File(result_file, "a") as f:
            f.attrs["current_x"] = current[0]
            f.attrs["current_y"] = current[1]
            f.attrs["sf_weight_conv_xx"] = sf_weight_conv[0, 0]
            f.attrs["sf_weight_conv_xy"] = sf_weight_conv[0, 1]
            f.attrs["sf_weight_conv_yx"] = sf_weight_conv[1, 0]
            f.attrs["sf_weight_conv_yy"] = sf_weight_conv[1, 1]
            f.attrs["sf_weight_geom_xx"] = sf_weight_geom[0, 0]
            f.attrs["sf_weight_geom_xy"] = sf_weight_geom[0, 1]
            f.attrs["sf_weight_geom_yx"] = sf_weight_geom[1, 0]
            f.attrs["sf_weight_geom_yy"] = sf_weight_geom[1, 1]

        logger.info("Additional 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 bdg, routines	3✔
10	from quant_met.parameters import Parameters	3✔
11
12	logger = logging.getLogger(__name__)	3✔
13
14
15	def scf(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.
22	"""
UNCOV 23	result_path = Path(parameters.control.outdir)	×
UNCOV 24	result_path.mkdir(exist_ok=True, parents=True)	×
25	result_file = result_path / f"{parameters.control.prefix}.hdf5"	×
26
27	hamiltonian = sisl.get_sile(parameters.control.hamiltonian_file).read_hamiltonian()	×
28	k_grid_obj = sisl.MonkhorstPack(	×
29	hamiltonian.geometry,
30	[parameters.k_points.nk1, parameters.k_points.nk2, 1],
31	)
32
33	solved_gap = routines.self_consistency_loop(	×
34	hamiltonian=hamiltonian,
35	kgrid=k_grid_obj,
36	beta=parameters.control.beta,
37	hubbard_int_orbital_basis=parameters.control.hubbard_int_orbital_basis,
38	epsilon=parameters.control.conv_treshold,
39	max_iter=parameters.control.max_iter,
40	q=parameters.control.q,
41	)
42
43	logger.info("Self-consistency loop completed successfully.")	×
UNCOV 44	logger.debug("Obtained delta values: %s", solved_gap)	×
45
46	with h5py.File(result_file, "a") as f:	×
UNCOV 47	f.create_dataset("delta", data=solved_gap)	×
UNCOV 48	logger.info("Results saved to %s", result_file)	×
49
50	if parameters.control.calculate_additional is True:	×
UNCOV 51	logger.info("Calculating additional things.")	×
52
53	bdg_energies, bdg_wavefunctions = bdg.diagonalize_bdg(	×
54	hamiltonian=hamiltonian,
55	kgrid=k_grid_obj,
56	delta_orbital_basis=solved_gap,
57	q=parameters.control.q,
58	)
59
UNCOV 60	current = bdg.calculate_current_density(	×
61	hamiltonian=hamiltonian,
62	k=k_grid_obj,
63	bdg_energies=bdg_energies,
64	bdg_wavefunctions=bdg_wavefunctions,
65	beta=parameters.control.beta,
66	)
UNCOV 67	sf_weight_conv, sf_weight_geom = bdg.calculate_superfluid_weight(	×
68	hamiltonian=hamiltonian,
69	kgrid=k_grid_obj,
70	beta=parameters.control.beta,
71	delta_orbital_basis=solved_gap,
72	)
73
UNCOV 74	with h5py.File(result_file, "a") as f:	×
UNCOV 75	f.attrs["current_x"] = current[0]	×
UNCOV 76	f.attrs["current_y"] = current[1]	×
UNCOV 77	f.attrs["sf_weight_conv_xx"] = sf_weight_conv[0, 0]	×
UNCOV 78	f.attrs["sf_weight_conv_xy"] = sf_weight_conv[0, 1]	×
UNCOV 79	f.attrs["sf_weight_conv_yx"] = sf_weight_conv[1, 0]	×
80	f.attrs["sf_weight_conv_yy"] = sf_weight_conv[1, 1]	×
81	f.attrs["sf_weight_geom_xx"] = sf_weight_geom[0, 0]	×
82	f.attrs["sf_weight_geom_xy"] = sf_weight_geom[0, 1]	×
83	f.attrs["sf_weight_geom_yx"] = sf_weight_geom[1, 0]	×
84	f.attrs["sf_weight_geom_yy"] = sf_weight_geom[1, 1]	×
85
86	logger.info("Additional results saved to %s", result_file)	×

Ruberhauptmann / quant-met / 16489119678

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