13719467866

Committed 07 Mar 2025 11:12AM UTC coverage: 86.915% (-13.1%) from 100.0%

Build # 13719467866

Build Type

Pull #93

github

Committed by

web-flow

Commit Message

Merge 1eff8e237 into 17b683f9d

Pull Request Pull Request #93: Add DMFT

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87 of 100 branches covered (87.0%)

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44 of 182 new or added lines in 7 files covered. (24.18%)

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22.92

/src/quant_met/cli/dmft.py

# SPDX-FileCopyrightText: 2024 Tjark Sievers
#
# SPDX-License-Identifier: MIT

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

import logging
from pathlib import Path

import numpy as np
from h5 import HDFArchive
from triqs.gf import Gf, Idx

from quant_met.cli._utils import _hamiltonian_factory, _tbl_factory
from quant_met.dmft.dmft_loop import dmft_loop
from quant_met.dmft.utils import get_gloc
from quant_met.parameters import Parameters

logger = logging.getLogger(__name__)


def dmft_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)

    h = _hamiltonian_factory(parameters=parameters.model, classname=parameters.model.name)
    tbl = _tbl_factory(h=h)

    kmesh = tbl.get_kmesh(n_k=(parameters.k_points.nk1, parameters.k_points.nk2, 1))

    enk = tbl.fourier(kmesh)
    n_orbitals = tbl.n_orbitals
    nambu_shape = (2 * n_orbitals, 2 * n_orbitals)
    h0_nambu_k = Gf(mesh=kmesh, target_shape=nambu_shape)
    for k in kmesh:
        h0_nambu_k[k][:n_orbitals, :n_orbitals] = enk(k)
        h0_nambu_k[k][n_orbitals:, n_orbitals:] = -enk(-k)

    xmu = h.hubbard_int_orbital_basis[0] / 2

    initial_gaps = np.array([0, 0, 0])

    solver = dmft_loop(
        tbl=tbl,
        h=h,
        h0_nambu_k=h0_nambu_k,
        n_bath=parameters.control.n_bath,
        n_iw=parameters.control.n_iw,
        broadening=parameters.control.broadening,
        n_w=parameters.control.n_w,
        w_mixing=parameters.control.wmixing,
        n_success=parameters.control.n_success,
        xmu=xmu,
        kmesh=kmesh,
        epsilon=parameters.control.conv_treshold,
        max_iter=parameters.control.max_iter,
        initial_gaps=initial_gaps,
    )

    # Calculate local Green's function on the real axis
    s_w = solver.Sigma_w["up"]
    s_an_w = solver.Sigma_an_w["up_dn"]
    s_iw = solver.Sigma_iw["up"]
    s_an_iw = solver.Sigma_an_iw["up_dn"]
    g_iw, g_an_iw = get_gloc(s_iw, s_an_iw, h0_nambu_k, xmu, parameters.control.broadening, kmesh)
    g_w, g_an_w = get_gloc(s_w, s_an_w, h0_nambu_k, xmu, parameters.control.broadening, kmesh)

    n_iw0 = int(0.5 * len(s_iw.mesh))
    iw_0 = s_iw.mesh[n_iw0].value.imag

    gap = s_an_iw[Idx(0)][0, 0].real / (1 - (s_iw[Idx(0)][0, 0].imag / iw_0))

    data_dir = Path("data/DressedGraphene/dmft/sweep_V/")
    data_dir.mkdir(parents=True, exist_ok=True)

    # Save calculation results
    result_file = result_path / f"{parameters.control.prefix}.hdf5"
    with HDFArchive(f"{result_file}", "w") as ar:
        ar["s_iw"] = s_iw
        ar["s_an_iw"] = s_an_iw
        ar["g_iw"] = g_iw
        ar["g_an_iw"] = g_an_iw
        ar["g_w"] = g_w
        ar["g_an_w"] = g_an_w
        ar["gap"] = gap

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

1	# SPDX-FileCopyrightText: 2024 Tjark Sievers
2	#
3	# SPDX-License-Identifier: MIT
4
5	"""Functions to run self-consistent calculation for the order parameter."""
6
7	import logging	1✔
8	from pathlib import Path	1✔
9
10	import numpy as np	1✔
11	from h5 import HDFArchive	1✔
12	from triqs.gf import Gf, Idx	1✔
13
14	from quant_met.cli._utils import _hamiltonian_factory, _tbl_factory	1✔
15	from quant_met.dmft.dmft_loop import dmft_loop	1✔
16	from quant_met.dmft.utils import get_gloc	1✔
17	from quant_met.parameters import Parameters	1✔
18
19	logger = logging.getLogger(__name__)	1✔
20
21
22	def dmft_scf(parameters: Parameters) -> None:	1✔
23	"""Self-consistent calculation for the order parameter.
24
25	Parameters
26	----------
27	parameters: Parameters
28	An instance of Parameters containing control settings, the model,
29	and k-point specifications for the self-consistency calculation.
30	"""
NEW 31	result_path = Path(parameters.control.outdir)	×
NEW 32	result_path.mkdir(exist_ok=True, parents=True)	×
33
NEW 34	h = _hamiltonian_factory(parameters=parameters.model, classname=parameters.model.name)	×
NEW 35	tbl = _tbl_factory(h=h)	×
36
NEW 37	kmesh = tbl.get_kmesh(n_k=(parameters.k_points.nk1, parameters.k_points.nk2, 1))	×
38
NEW 39	enk = tbl.fourier(kmesh)	×
NEW 40	n_orbitals = tbl.n_orbitals	×
NEW 41	nambu_shape = (2 * n_orbitals, 2 * n_orbitals)	×
NEW 42	h0_nambu_k = Gf(mesh=kmesh, target_shape=nambu_shape)	×
NEW 43	for k in kmesh:	×
NEW 44	h0_nambu_k[k][:n_orbitals, :n_orbitals] = enk(k)	×
NEW 45	h0_nambu_k[k][n_orbitals:, n_orbitals:] = -enk(-k)	×
46
NEW 47	xmu = h.hubbard_int_orbital_basis[0] / 2	×
48
NEW 49	initial_gaps = np.array([0, 0, 0])	×
50
NEW 51	solver = dmft_loop(	×
52	tbl=tbl,
53	h=h,
54	h0_nambu_k=h0_nambu_k,
55	n_bath=parameters.control.n_bath,
56	n_iw=parameters.control.n_iw,
57	broadening=parameters.control.broadening,
58	n_w=parameters.control.n_w,
59	w_mixing=parameters.control.wmixing,
60	n_success=parameters.control.n_success,
61	xmu=xmu,
62	kmesh=kmesh,
63	epsilon=parameters.control.conv_treshold,
64	max_iter=parameters.control.max_iter,
65	initial_gaps=initial_gaps,
66	)
67
68	# Calculate local Green's function on the real axis
NEW 69	s_w = solver.Sigma_w["up"]	×
NEW 70	s_an_w = solver.Sigma_an_w["up_dn"]	×
NEW 71	s_iw = solver.Sigma_iw["up"]	×
NEW 72	s_an_iw = solver.Sigma_an_iw["up_dn"]	×
NEW 73	g_iw, g_an_iw = get_gloc(s_iw, s_an_iw, h0_nambu_k, xmu, parameters.control.broadening, kmesh)	×
NEW 74	g_w, g_an_w = get_gloc(s_w, s_an_w, h0_nambu_k, xmu, parameters.control.broadening, kmesh)	×
75
NEW 76	n_iw0 = int(0.5 * len(s_iw.mesh))	×
NEW 77	iw_0 = s_iw.mesh[n_iw0].value.imag	×
78
NEW 79	gap = s_an_iw[Idx(0)][0, 0].real / (1 - (s_iw[Idx(0)][0, 0].imag / iw_0))	×
80
NEW 81	data_dir = Path("data/DressedGraphene/dmft/sweep_V/")	×
NEW 82	data_dir.mkdir(parents=True, exist_ok=True)	×
83
84	# Save calculation results
NEW 85	result_file = result_path / f"{parameters.control.prefix}.hdf5"	×
NEW 86	with HDFArchive(f"{result_file}", "w") as ar:	×
NEW 87	ar["s_iw"] = s_iw	×
NEW 88	ar["s_an_iw"] = s_an_iw	×
NEW 89	ar["g_iw"] = g_iw	×
NEW 90	ar["g_an_iw"] = g_an_iw	×
NEW 91	ar["g_w"] = g_w	×
NEW 92	ar["g_an_w"] = g_an_w	×
NEW 93	ar["gap"] = gap	×
94
NEW 95	logger.info("Results saved to %s", result_file)	×

Ruberhauptmann / quant-met / 13719467866

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