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WIP: Polaron dispersion functionality #74

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ed1b4a7
dispersion func added to Solver classes
Chiffafox Mar 10, 2023
3675536
process_dispersion output helper, eff mass fit helper
Chiffafox Mar 10, 2023
e7f102f
tests for dispersion functionality
Chiffafox Mar 10, 2023
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317 changes: 317 additions & 0 deletions ggce/_tests/petsc/test_dispersion.py
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Original file line number Diff line number Diff line change
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import pytest
import numpy as np

from ggce import Model, System, MassSolverMUMPS
from ggce.utils.utils import process_dispersion

mpi4py_imported = False
try:
from mpi4py import MPI

mpi4py_imported = True
except ImportError:
pass

petsc_imported = False
try:
from ggce.executors.petsc4py.solvers import MassSolverMUMPS

petsc_imported = True
except ImportError:
pass

ATOL = 1.0e-4

H_disp = {
"disp": np.array(
[
-2.13357591,
-2.11002857,
-2.04152528,
-1.93577551,
-1.81115636,
-1.70275774,
-1.63772221,
-1.60489404,
-1.58675713,
-1.57505631,
-1.56689429,
-1.56031997,
-1.55514015,
-1.55080771,
-1.54719531,
-1.54424225,
-1.54177714,
-1.54015774,
-1.53918069,
-1.53886704
],
),
"lftm": np.array(
[
0.05002659,
0.05002811,
0.05004279,
0.05009543,
0.05026857,
0.05079536,
0.05166395,
0.05223035,
0.0526713 ,
0.05322507,
0.05320764,
0.05365926,
0.05371972,
0.0538172 ,
0.05391855,
0.05401722,
0.05443246,
0.05444023,
0.05444205,
0.05441458
],
),
"model_params": dict(
hopping=1.0, phonon_max_per_site=None, temperature=0.0
),
"model_add_params": dict(
coupling_type="Holstein",
phonon_frequency=0.5,
phonon_extent=2,
phonon_number=2,
phonon_extent_tfd=2,
phonon_number_tfd=2,
dimensionless_coupling_strength=0.2,
),
"w0": -2.5,
"eta": 0.05,
"kgrid": np.linspace(0, np.pi, 20),
}


Ht_disp = {
"disp": np.array(
[
-2.27032010,
-2.24710519,
-2.17884402,
-2.07004391,
-1.92889763,
-1.76884135,
-1.60981514,
-1.47473396,
-1.37678952,
-1.31205636,
-1.26949333,
-1.24038372,
-1.21935644,
-1.20362145,
-1.19155228,
-1.18237100,
-1.17545341,
-1.17069893,
-1.16788926,
-1.16691047
],
),
"lftm": np.array(
[
0.05003133,
0.05003679,
0.05006176,
0.05001756,
0.05003599,
0.0500623 ,
0.05011613,
0.05022575,
0.0503448 ,
0.05048927,
0.05063826,
0.05064263,
0.0507317 ,
0.0507624 ,
0.05082355,
0.05077456,
0.05085719,
0.05081329,
0.05077591,
0.05085204
],
),
"model_params": dict(
hopping=1.0, phonon_max_per_site=None, temperature=0.1
),
"model_add_params": dict(
coupling_type="Holstein",
phonon_frequency=1.0,
phonon_extent=2,
phonon_number=2,
phonon_extent_tfd=2,
phonon_number_tfd=2,
dimensionless_coupling_strength=0.3,
),
"w0": -2.5,
"eta": 0.05,
"kgrid": np.linspace(0, np.pi, 20),
}

P_disp = {
"disp": np.array(
[
-2.05221829,
-2.02962257,
-1.96366601,
-1.86098486,
-1.73851190,
-1.63596423,
-1.58668088,
-1.56751988,
-1.55763702,
-1.55055595,
-1.54450427,
-1.53879446,
-1.53337647,
-1.52834307,
-1.52374767,
-1.51939479,
-1.51433297,
-1.12053083,
-1.12487661,
-1.12842012
],
),
"lftm": np.array(
[
0.05000364,
0.05000494,
0.05001221,
0.05003807,
0.05021303,
0.05112328,
0.05284144,
0.05389852,
0.05450736,
0.05511493,
0.05560135,
0.05633197,
0.05737958,
0.05891222,
0.06126965,
0.06522925,
0.07291950,
0.20392106,
0.18979730,
0.17680745
],
),
"model_params": dict(
hopping=1.0, phonon_max_per_site=None, temperature=0.0
),
"model_add_params": dict(
coupling_type="Peierls",
phonon_frequency=0.5,
phonon_extent=4,
phonon_number=3,
phonon_extent_tfd=2,
phonon_number_tfd=2,
dimensionless_coupling_strength=0.2,
),
"w0": -2.5,
"eta": 0.05,
"kgrid": np.linspace(0, np.pi, 20),
}

Pt_disp = {
"disp": np.array(
[
-2.03860534,
-2.01424822,
-1.94216566,
-1.82544492,
-1.66981736,
-1.48539322,
-1.29253027,
-1.13655662,
-1.06103682,
-1.03309347,
-1.02002084,
-1.01205506,
-1.00665565,
-1.00202791,
-0.99794541,
-0.99394416,
-0.98742742,
-0.08718754,
-0.08316406,
-0.08190966
],
),
"lftm": np.array(
[
0.05000570,
0.05000590,
0.05000530,
0.05000756,
0.05001251,
0.05002866,
0.05011567,
0.05076352,
0.05263697,
0.05473189,
0.05657045,
0.05836157,
0.05977918,
0.06213563,
0.06537793,
0.07031304,
0.08309610,
0.39414916,
0.39360121,
0.38676333
],
),
"model_params": dict(
hopping=1.0, phonon_max_per_site=None, temperature=0.1
),
"model_add_params": dict(
coupling_type="Peierls",
phonon_frequency=1.0,
phonon_extent=2,
phonon_number=2,
phonon_extent_tfd=2,
phonon_number_tfd=2,
dimensionless_coupling_strength=0.1,
),
"w0": -2.5,
"eta": 0.05,
"kgrid": np.linspace(0, np.pi, 20),
}


@pytest.mark.skipif(not petsc_imported, reason="PETSc not installed")
@pytest.mark.skipif(not mpi4py_imported, reason="mpi4py not installed")
@pytest.mark.parametrize(
"p",
[H_disp, P_disp,
Ht_disp, Pt_disp],
)
def test_dispersion_finiteT(p):
disp = np.array(p["disp"])
lftm = np.array(p["lftm"])
model = Model.from_parameters(**p["model_params"])
model.add_(**p["model_add_params"])

kgrid = p["kgrid"]
w0 = p["w0"]
eta = p["eta"]

COMM = MPI.COMM_WORLD
executor_petsc = MassSolverMUMPS(System(model), mpi_comm=COMM)
results = executor_petsc.dispersion(kgrid, w0, eta=eta, nmax=1000, \
eta_step_div=10, peak_routine="scipy", next_k_offset_factor=2)
dispersion, lifetimes = process_dispersion(results)

assert np.allclose(disp, dispersion, atol=ATOL)

assert np.allclose(lftm, lifetimes, atol=ATOL)

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