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ebmb.py
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ebmb.py
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#!/usr/bin/env python3
# Copyright (C) 2016-2024 Jan Berges
# This program is free software under the terms of the GNU GPLv3 or later.
"""Wrapper and auxiliary functions for Eliashberg solver ebmb"""
__version__ = '2024.2'
import itertools
import numpy as np
from os import path
import subprocess
try:
from scipy.special import ellipk
except ImportError:
print('square_dos not available')
def get(program='ebmb', file='~temporary.dat', replace=True, **parameters):
"""Run 'ebmb', 'tc' or 'critical' and load results.
Parameters
----------
program : str
Name of or path to executable.
file : str
Path to output file.
replace : bool
Overwrite existing output file?
**parameters
Program parameters.
Returns
-------
dict
Returned if `program` corresponds to 'ebmb'.
Self-energy components etc.
ndarray
Returned otherwise.
Critical parameter(s).
"""
if replace or not path.exists(file):
run(program, file=file, **parameters)
if program.endswith('ebmb'):
return load(file)
else:
return load_floats(file)
def run(program='ebmb', redirect=False, **parameters):
"""Run 'ebmb', 'tc' or 'critical'.
Parameters
----------
program : str
Name of or path to executable.
redirect : bool
Do not print but return standard output of program.
**parameters
Program parameters.
"""
command = [program]
for key, value in parameters.items():
command.append('='.join([key, ','.join(map(str, np.ravel(value)))]))
if redirect:
return subprocess.check_output(command)
else:
subprocess.call(command)
def read_char(file):
"""Read character from binary or text file (for Python-3 compatibility).
Parameters
----------
file : File Object
File opened in binary or text mode.
Returns
------
str
Next character from file.
"""
char = file.read(1)
if isinstance(char, str):
return char
else:
return str(char, 'utf-8')
def load(file):
"""Load output file of 'ebmb'.
Parameters
----------
file : str
Path to output file.
Returns
-------
dict
Self-energy components etc.
"""
data = {}
with open(file, 'rb') as file:
while True:
name = ''.join(iter(lambda: read_char(file) or ':', ':'))
if name == 'REAL':
dtype = np.float64
elif name == 'INT':
dtype = np.int32
elif name == 'DIM':
shape = np.fromfile(file, np.int32,
*np.fromfile(file, np.int32, 1))
elif name:
data[name] = np.fromfile(file, dtype,
shape.prod()).reshape(shape)
else:
return data
def load_floats(file):
"""Load output file of 'tc' or 'critical'.
Parameters
----------
file : str
Path to output file.
Returns
-------
ndarray
Critical parameter(s).
"""
with open(file, 'rb') as file:
data = np.fromfile(file, np.float64)
return data if data.size > 1 else data[0]
def dos(file, epsilon, domain, filters=[], resolution=101, replace=True):
"""Calculate subdomain-resolved density of states and save it to file.
Parameters
----------
file : str
Path to output file.
epsilon : function
Band structure.
domain : list of ndarray
Discretized domains of arguments of `epsilon`.
filters : list of function
N filters defining N + 1 subdomains.
resolution : int
Resolution of density of states.
replace : bool
Overwrite existing output file?
Returns
-------
ndarray
Energy.
ndarray
Subdomain-resolved density of states.
"""
if not replace and path.exists(file):
return
points = np.prod(map(len, domain))
energy = np.empty(points)
pocket = np.empty(points, dtype=int)
for i, x in enumerate(itertools.product(*domain)):
energy[i] = epsilon(*x)
pocket[i] = 0
for element in filters:
if element(*x): break
pocket[i] += 1
emin = energy.min()
emax = energy.max()
binned = ((resolution - 1)
* (energy - emin) / (emax - emin)).round().astype(int)
pockets = len(filters) + 1
count = np.zeros((resolution, pockets), dtype=int)
for i in range(points):
count[binned[i], pocket[i]] += 1
e, de = np.linspace(emin, emax, resolution, retstep=True)
dos = count / (de * count.sum())
dos[(0, -1), :] *= 2
with open(file, 'w') as out:
for i in range(resolution):
out.write('% .10f' % e[i])
for j in range(pockets):
out.write(' %.10f' % dos[i, j])
out.write('\n')
return e, dos if pockets > 1 else dos[:, 0]
def square_dos(file='dos.in', de=1e-3, t=0.25, bandwidth=None, replace=True):
"""Calculate density of states of square lattice and save it to file.
Parameters
----------
file : str
Path to output file.
de : float
Energy resolution.
t : float
Hopping parameter.
bandwidth : float
Alternatively, bandwith.
replace : bool
Overwrite existing output file?
Returns
-------
ndarray
Energy.
ndarray
Density of states.
"""
if not replace and path.exists(file):
return
if bandwidth is not None:
t = bandwidth / 8
points = int(round(8 * t / de)) + 1
points += 1 - points % 2
e, de = np.linspace(-4 * t, 4 * t, points, retstep=True)
mid = points // 2
dos = np.empty(points)
dos[:mid] = ellipk(1 - (e[:mid] / (4 * t)) ** 2) / (2 * np.pi ** 2 * t)
dos[mid + 1:] = dos[mid - 1::-1]
dos[mid] = 0.0
dos[mid] = 1 / de - dos[0] / 2 - sum(dos[1:-1]) - dos[-1] / 2
with open(file, 'w') as out:
for i in range(points):
out.write('% .10f %.10f\n' % (e[i], dos[i]))
return e, dos
def box_dos(file='dos.in', de=1e-3, t=0.25, bandwidth=None,
replace=True):
"""Calculate rectangular density of states and save it to file.
Parameters
----------
file : str
Path to output file.
de : float
Energy resolution.
t : float
One eighth of the bandwidth.
bandwidth : float
Alternatively, bandwith.
replace : bool
Overwrite existing output file?
Returns
-------
ndarray
Energy.
ndarray
Density of states.
"""
if not replace and path.exists(file):
return
if bandwidth is not None:
t = bandwidth / 8
points = int(round(8 * t / de)) + 1
e = np.linspace(-4 * t, 4 * t, points)
dos = np.empty(points)
dos[:] = 0.125 / t
with open(file, 'w') as out:
for i in range(points):
out.write('% .10f %.10f\n' % (e[i], dos[i]))
return e, dos
def steplike_dos(file='dos.in', de=1e-3, t=0.25, bandwidth=None, ratio=6.0,
d=0.02, replace=True):
"""Calculate and save steplike DOS [Akashi, Arita, PRB 88, 014514 (2013)]
Parameters
----------
file : str
Path to output file.
de : float
Energy resolution.
t : float
One eighth of the bandwidth.
bandwidth : float
Alternatively, bandwith.
ratio : float
Quotient of densities of states after and before the step (N+/N-)
d : float
Width of the step.
replace : bool
Overwrite existing output file?
Returns
-------
ndarray
Energy.
ndarray
Density of states.
"""
if not replace and path.exists(file):
return
if bandwidth is not None:
t = bandwidth / 8
inner = max(2, int(round(d / de)) + 1)
outer = max(1, int(round((4 * t - 0.5 * d) / de)))
points = inner + 2 * outer
e = np.empty(points)
dos = np.empty(points)
e[:+outer] = np.linspace(-4 * t, -0.5 * d, outer, endpoint=False)
e[-outer:] = np.linspace(4 * t, 0.5 * d, outer, endpoint=False)[::-1]
e[outer:-outer] = np.linspace(-0.5 * d, 0.5 * d, inner)
N0 = 0.125 / t
delta = (ratio - 1.0) / (ratio + 1.0) * N0
dos[:+outer] = N0 - delta
dos[-outer:] = N0 + delta
dos[outer:-outer] = np.linspace(N0 - delta, N0 + delta, inner)
with open(file, 'w') as out:
for i in range(points):
out.write('% .10f %.10f\n' % (e[i], dos[i]))
return e, dos
def gaussian_a2F(file='a2F.in', dw=1e-4, l=1.0, w0=0.02, s=0.002, replace=True):
"""Calculate and save Gaussian example Eliashberg spectral function.
Parameters
----------
file : str
Path to output file.
dw : float
Energy resolution.
l : float
Prefactor (expected value of electron-phonon coupling).
w0 : float
Center (expected value of Einstein frequency).
s : float
Broadening.
replace : bool
Overwrite existing output file?
Returns
-------
ndarray
Energy.
ndarray
Eliashberg spectral function.
"""
if not replace and path.exists(file):
return
w = np.arange(w0 - 5 * s, w0 + 5 * s, dw)
w = w[w >= 0]
a2F = l * w0 / (2 * np.sqrt(np.pi) * s) * np.exp(-((w - w0) / s) ** 2)
with open(file, 'w') as out:
for i in range(len(w)):
out.write('% .10f %.10f\n' % (w[i], a2F[i]))
return w, a2F
if __name__ == '__main__':
np.set_printoptions(threshold=9, edgeitems=1)
square_dos('dos.in')
for item in sorted(get(dos='dos.in', n=0.5, tell=False).items()):
print(('%9s = %s' % item).replace('\n', '\n' + ' ' * 12))