import sys
import time
import numpy as np
import joblib
# This are the subroutines and functions
import contatempo
from headerfooter import header, footer
import loaddata as d
# pylint: disable=C0103
###################################################################################
if __name__ == "__main__":
header("CONDUTIVITY", d.version, time.asctime())
STARTTIME = time.time() # Starts counting time
if len(sys.argv) < 3:
print(
" ERROR in number of arguments. Has to have two integers.\n \
If the first is negative, it will only calculate transitions between the too bands."
)
sys.exit("Stop")
elif len(sys.argv) == 3:
bandfilled = int(sys.argv[1]) # Number of the last filled band at k=0
bandempty = int(sys.argv[2]) # Number of the last empty band at k=0
inputfile = ""
elif len(sys.argv) == 4:
bandfilled = int(sys.argv[1]) # Number of the last filled band at k=0
import itertools
import numpy as np
from findiff import Gradient
import joblib
# This are the subroutines and functions
import contatempo
from headerfooter import header, footer
import loaddata as d
from comutator import comute, comute3, comutederiv
# pylint: disable=C0103
###################################################################################
if __name__ == "__main__":
header("SHG", d.version, time.asctime())
STARTTIME = time.time() # Starts counting time
if len(sys.argv) < 3:
print(" ERROR in number of arguments. Has to have two integers.\n \
If the first is negative, it will only calculate transitions between the too bands."
)
sys.exit("Stop")
elif len(sys.argv) == 3:
bandfilled = int(sys.argv[1]) # Number of the last filled band at k=0
bandempty = int(sys.argv[2]) # Number of the last empty band at k=0
inputfile = ""
elif len(sys.argv) == 4:
bandfilled = int(sys.argv[1]) # Number of the last filled band at k=0
bandempty = int(sys.argv[2]) # Number of the last empty band at k=0
import time
from random import randrange
import math
import itertools
import numpy as np
import contatempo
from headerfooter import header, footer
import loaddata as d
from write_k_points import bands_numbers
# pylint: disable=C0103
###################################################################################
if __name__ == "__main__":
header("COMPARA", d.version, time.asctime())
STARTTIME = time.time() # Starts counting time
if len(sys.argv) > 1: # To enter an initial value for k-point (optional)
firskpoint = int(sys.argv[1])
else:
firskpoint = -1
print(" Directory where the wfc are:", d.wfcdirectory)
print(" Number of k-points in each direction:", d.nkx, d.nky, d.nkz)
print(" Total number of k-points:", d.nks)
print(" Number of bands:", d.nbnd)
print()
print(" Neighbors loaded")
print(" Eigenvalues loaded")
print(" Finished calculating Berry curvature for index " +
str(gradwfc00) + " " + str(gradwfc11) + ".\
\n Saving results to file " +
inter_time(time.time() - STARTTIME))
sys.stdout.flush()
filename = "./berry_curvature" + str(gradwfc00) + "-" + str(gradwfc11)
# output units of Berry curvature is none
joblib.dump(berry_curvature, filename + ".gz", compress=3)
###################################################################################
if __name__ == "__main__":
header("BERRY CURVATURE", d.version, time.asctime())
STARTTIME = time.time() # Starts counting time
if len(sys.argv) == 2:
print(" Will calculate all combinations of bands from 0 up to " +
str(sys.argv[1]))
for gradwfc0 in range(int(sys.argv[1]) + 1):
for gradwfc1 in range(int(sys.argv[1]) + 1):
berry_curv(gradwfc0, gradwfc1)
elif len(sys.argv) == 3:
print(" Will calculate just for band " + str(sys.argv[1]) +
" and " + str(sys.argv[2]))
gradwfc0 = int(sys.argv[1])
gradwfc1 = int(sys.argv[2])
for ite in range(1, npontospolinomial):
for alpha in range(npontospolinomial - ite):
mpol = alpha - ite
pol[ite,
alpha] = ((xpol0 - xpol[mpol]) * pol[ite - 1, alpha] +
(xpol[alpha] - xpol0) * pol[ite - 1, alpha + 1]) / (
xpol[alpha] - xpol[mpol])
return pol[npontospolinomial, 0]
###################################################################################
if __name__ == "__main__":
header("INTERPOLATION", d.version, time.asctime())
STARTTIME = time.time() # Starts counting time
if len(sys.argv) != 2:
print(" ERROR in number of arguments.\
You probably want to give the last band to be considered.")
sys.exit("Stop")
lastband = int(sys.argv[1])
# Reading data needed for the run
berrypath = d.berrypath
print(" Path to BERRY files:", berrypath)
print(" Directory where the wfc are:", d.wfcdirectory)
print(" Number of k-points in each direction:", d.nkx, d.nky, d.nkz)
"""
import sys
import time
import numpy as np
import matplotlib.pyplot as plt
from mpl_toolkits.mplot3d import Axes3D
import contatempo
from headerfooter import header, footer
import loaddata as d
# pylint: disable=C0103
###################################################################################
header("DRAWBANDS", d.version, time.asctime())
starttime = time.time() # Starts counting time
if len(sys.argv) != 3:
print(" ERROR in number of arguments. Has to have two integers.")
print(" The first is the first band, the second is last band.")
sys.exit("Stop")
startband = int(sys.argv[1]) # Number of the first band
endband = int(sys.argv[2]) # Number of the last band
fig = plt.figure(figsize=(6, 6))
cores = [
"black",
import os
import sys
import time
import xml.etree.ElementTree as ET
import numpy as np
import contatempo
import dft
from headerfooter import header, footer
from parserQE import parser
from write_k_points import list_kpoints
# pylint: disable=C0103
###################################################################################
if __name__ == "__main__":
header("PREPROCESSING", __version__, time.asctime())
STARTTIME = time.time() # Starts counting time
if len(sys.argv) != 2:
print(" *!*!*!*!*!*!*!*!*!*!*!")
print(" ERROR in number of arguments. No input file.")
print(" *!*!*!*!*!*!*!*!*!*!*!")
print()
sys.exit("Stop")
print(" Reading from input file:", sys.argv[1])
print()
# Check python version
python_version = (
print(" Finished calculating Berry connection for index " +
str(bandwfc0) + " " + str(gradwfc0) + " \
\n Saving results to file " +
inter_time(time.time() - STARTTIME))
sys.stdout.flush()
filename = "./berryCon" + str(bandwfc0) + "-" + str(gradwfc0)
# output units of Berry connection are bohr
joblib.dump(berry_connection, filename + ".gz", compress=3)
###################################################################################
if __name__ == "__main__":
header("BERRY CONNECTION", d.version, time.asctime())
STARTTIME = time.time() # Starts counting time
if len(sys.argv) == 2:
print(" Will calculate all combinations of bands from 0 up to " +
str(sys.argv[1]))
for bandwfc in range(int(sys.argv[1]) + 1):
for gradwfc in range(int(sys.argv[1]) + 1):
berry_connect(bandwfc, gradwfc)
elif len(sys.argv) == 3:
print(" Will calculate just for band " + str(sys.argv[1]) +
" and " + str(sys.argv[2]))
bandwfc = int(sys.argv[1])
gradwfc = int(sys.argv[2])
If it has 2 arguments, it will run just for 1 k-point and 1 band, specified by the arguments
"""
import os
import sys
import time
# This are the subroutines and functions
import contatempo
import dft
from headerfooter import header, footer
import loaddata as d
# pylint: disable=C0103
###################################################################################
if __name__ == "__main__":
header("GENERATEWFC", d.version, time.asctime())
STARTTIME = time.time() # Starts counting time
WFCDIRECTORY = str(d.wfcdirectory)
DFTDIRECTORY = str(d.dftdirectory)
# Creates directory for wfc
os.system("mkdir -p " + WFCDIRECTORY)
print(" Wavefunctions will be saved in directory", WFCDIRECTORY)
print(" DFT files are in directory", DFTDIRECTORY)
print(" This program will run in " + str(d.npr) + " processors")
print()
print(" Total number of k-points:", d.nks)
print(" Number of r-points in each direction:", d.nr1, d.nr2, d.nr3)
print(" Total number of points in real space:", d.nr)
d.wfcdirectory + "k0" + str(neighborconn) + "b0" + str(banda1) + ".wfc"
)
with open(infile, "rb") as fichconn:
wfc1 = np.load(fichconn)
fichconn.close()
# calculates the dot products u_1.u_2* and u_2.u_1*
dpc1[banda0, banda1] = np.sum(dphaseconn * wfc0 * np.conjugate(wfc1)) / d.nr
dpc2[banda1, banda0] = np.conjugate(dpc1[banda0, banda1])
return dpc1, dpc2
###################################################################################
if __name__ == "__main__":
header("DOTPRODUCT", d.version, time.asctime())
STARTTIME = time.time() # Starts counting time
# Reading data needed for the run
print(" Directory where the wfc are:", d.wfcdirectory)
print(" Total number of k-points:", d.nks)
print(" Total number of points in real space:", d.nr)
print(" Number of processors to use", d.npr)
print(" Number of bands:", d.nbnd)
print()
print(" Phases loaded")
# print(d.phase[10000,10]) # d.phase[d.nr,d.nks]
print(" Neighbors loaded")
import sys
import time
import numpy as np
from findiff import Gradient
import joblib
# These are the subroutines and functions
from contatempo import tempo, inter_time
from headerfooter import header, footer
import loaddata as d
# pylint: disable=C0103
###################################################################################
if __name__ == "__main__":
header("R2K", d.version, time.asctime())
STARTTIME = time.time() # Starts counting time
if len(sys.argv) < 2:
print(" ERROR in number of arguments.")
print(" Have to give the number of bands that will be considered.")
print(" One number and calculates from 0 to that number.")
print(" Two numbers and calculates from first to second.")
sys.exit("Stop")
elif len(sys.argv) == 2:
NBNDMIN = 0
NBNDMAX = int(sys.argv[1]) + 1 # Number of bands to be considered
print(" Will calculate bands and their gradient for bands 0 to",
NBNDMAX)
elif len(sys.argv) == 3: