14759532904

Committed 30 Apr 2025 04:31PM UTC coverage: 35.932% (-64.1%) from 100.0%

Build # 14759532904

Build Type

Pull #121

github

Committed by

web-flow

Commit Message

Merge 885831614 into df44f68e5

Pull Request Pull Request #121: Start implementing sisl

Run Details

4 of 44 branches covered (9.09%)

Branch coverage included in aggregate %.

61 of 166 new or added lines in 12 files covered. (36.75%)

31 existing lines in 3 files now uncovered.

102 of 251 relevant lines covered (40.64%)

1.22 hits per line

Source File
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62.5

/src/quant_met/cli/scf.py

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

import logging
from pathlib import Path

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, the model,
        and k-point specifications for the self-consistency calculation.
    """
    result_path = Path(parameters.control.outdir)
    result_path.mkdir(exist_ok=True, parents=True)

    """
    solved_h = routines.self_consistency_loop(
        model=model,
        k_space_grid=np.array([1.0, 1.0]),
        epsilon=parameters.control.conv_treshold,
        max_iter=parameters.control.max_iter,
    )

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

    result_file = result_path / f"{parameters.control.prefix}.hdf5"
    solved_h.save(filename=result_file)
    logger.info("Results saved to %s", result_file)

    if parameters.control.calculate_additional is True:
        logger.info("Calculating additional things.")
        current = solved_h.calculate_current_density(k=k_space_grid)
        sf_weight_conv, sf_weight_geom = solved_h.calculate_superfluid_weight(k=k_space_grid)

        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	from quant_met.parameters import Parameters	3✔
7
8	logger = logging.getLogger(__name__)	3✔
9
10
11	def scf(parameters: Parameters) -> None:	3✔
12	"""Self-consistent calculation for the order parameter.
13
14	Parameters
15	----------
16	parameters: Parameters
17	An instance of Parameters containing control settings, the model,
18	and k-point specifications for the self-consistency calculation.
19	"""
UNCOV 20	result_path = Path(parameters.control.outdir)	×
UNCOV 21	result_path.mkdir(exist_ok=True, parents=True)	×
22
NEW 23	"""	×
24	solved_h = routines.self_consistency_loop(
25	model=model,
26	k_space_grid=np.array([1.0, 1.0]),
27	epsilon=parameters.control.conv_treshold,
28	max_iter=parameters.control.max_iter,
29	)
30
31	logger.info("Self-consistency loop completed successfully.")
32	logger.debug("Obtained delta values: %s", solved_h.delta_orbital_basis)
33
34	result_file = result_path / f"{parameters.control.prefix}.hdf5"
35	solved_h.save(filename=result_file)
36	logger.info("Results saved to %s", result_file)
37
38	if parameters.control.calculate_additional is True:
39	logger.info("Calculating additional things.")
40	current = solved_h.calculate_current_density(k=k_space_grid)
41	sf_weight_conv, sf_weight_geom = solved_h.calculate_superfluid_weight(k=k_space_grid)
42
43	with h5py.File(result_file, "a") as f:
44	f.attrs["current_x"] = current[0]
45	f.attrs["current_y"] = current[1]
46	f.attrs["sf_weight_conv_xx"] = sf_weight_conv[0, 0]
47	f.attrs["sf_weight_conv_xy"] = sf_weight_conv[0, 1]
48	f.attrs["sf_weight_conv_yx"] = sf_weight_conv[1, 0]
49	f.attrs["sf_weight_conv_yy"] = sf_weight_conv[1, 1]
50	f.attrs["sf_weight_geom_xx"] = sf_weight_geom[0, 0]
51	f.attrs["sf_weight_geom_xy"] = sf_weight_geom[0, 1]
52	f.attrs["sf_weight_geom_yx"] = sf_weight_geom[1, 0]
53	f.attrs["sf_weight_geom_yy"] = sf_weight_geom[1, 1]
54
55	logger.info("Additional results saved to %s", result_file)
56	"""

Ruberhauptmann / quant-met / 14759532904

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