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#!/usr/bin/env python
# Author: Samuel Ponc\'e
# Date: 26/06/2013 -- 22/12/2020
# Script to create a corrected electronic bandstructure with lifetime broadening
try:
from rf_final import system
except ImportError:
import warnings
warnings.warn("The system module is missing!")
raise
try:
import numpy as N
except ImportError:
import warnings
warnings.warn("The numpy module is missing!")
raise
from numpy import zeros
try:
import netCDF4 as nc
except ImportError:
import warnings
warnings.warn("The netCDF4 module is missing!")
raise
import matplotlib.pyplot as P
from numpy.linalg import inv
from scipy.interpolate import UnivariateSpline
#############
# Constants #
#############
class VariableContainer:pass
csts = VariableContainer()
csts.hartree2ev = N.float(27.211396132)
csts.ev2hartree = N.float(1/csts.hartree2ev)
csts.sqrtpi = N.float(N.sqrt(N.pi))
csts.invsqrtpi = N.float(1/csts.sqrtpi)
csts.TOLKPTS = N.float(0.00001)
def angle_kpt(vector1,vector2):
dot_prod = N.dot(vector1,vector2.T)
arg = dot_prod/(N.linalg.norm(vector1)*N.linalg.norm(vector2))
if arg > 1: arg=1
if arg < -1: arg=-1
theta = N.arccos(arg)/(N.pi*180)
return theta
class find_special_kpt:
def __init__(self,kpt):
nkpt = len(kpt[:,0])
self.special_kpoints = list()
self.position_special = []
angle = 0
ref = 0
for ikpt in N.arange(nkpt):
if ikpt == 0:
self.special_kpoints.append(kpt[ikpt,:])
self.position_special.append(ikpt)
elif ikpt == 1:
vector2 = kpt[ikpt,:]-kpt[ikpt-1,:]
elif ikpt == nkpt-1:
self.special_kpoints.append(kpt[ikpt,:])
self.position_special.append(ikpt)
else:
vector1 = kpt[ikpt,:]-kpt[ikpt-1,:]
if N.allclose(kpt[ikpt-1,:],[3.0/8,3.0/8,3.0/4],1e-8):
self.special_kpoints.append(kpt[ikpt-1,:])
self.position_special.append(ikpt-1)
else:
if angle_kpt(vector1,vector2) < csts.TOLKPTS:
pass
else:
self.special_kpoints.append(kpt[ikpt-1,:])
self.position_special.append(ikpt-1)
vector2 = vector1
# Interaction with the user
print("""
_____ _ _ ______ _____ ____ _____
| __ \| | | | | ____| __ \ | _ \ / ____|
| |__) | | ___ | |_ ______| |__ | |__) |_____| |_) | (___
| ___/| |/ _ \| __|______| __| | ___/______| _ < \___ \
| | | | (_) | |_ | |____| | | |_) |____) |
|_| |_|\___/ \__| |______|_| |____/|_____/
""")
print("""
This script allows you to plot an electronic bandstructure from en _EP.nc
file. If you computed the file including lifetime you can also plot
"fat-band".
""")
# Read the input file
user_input = input('Enter name of the _EP.nc file\n')
EP_file = user_input.strip()
EP = system(directory='.',filename=EP_file)
gprimd = inv(EP.rprimd)
full_kpt = N.matrix(EP.kpt)*gprimd
#print full_kpt
special = find_special_kpt(EP.kpt)
print("The special k-points are:")
for ikpt in N.arange(len(special.special_kpoints)):
print(str(special.special_kpoints[ikpt]))
user_input = input('Enter the name of the '+str(len(special.special_kpoints))+' special k-points \n')
special_name = user_input.split()
for ii in N.arange(len(special_name)):
special_name[ii] = "$\mathbf{"+str(special_name[ii])+"}$"
user_input = input('Enter energy limit for the plot in eV: e.g. -5 10\n')
user_tmp = user_input.split()
if len(user_tmp) != 2:
raise Exception("You should provide only 2 numbers")
else: # Append and TRIM the input string with STRIP
lower = N.float(user_tmp[0])
upper = N.float(user_tmp[1])
if EP.ntemp > 0:
print("Enter the temperature at which you want to do the Bandstructure plot (in K)")
user_input = input('The possible temperature are:\n'+str(EP.temp[:])+'\n')
if len(user_input.split()) != 1:
raise Exception("You should provide only 1 number")
else: # Append and TRIM the input string with STRIP
temp = N.float(user_input)
for itemp in N.arange(EP.ntemp):
if N.allclose(temp,EP.temp[itemp],csts.TOLKPTS):
temp_index = itemp
break
# Compute the first conduction band
for iband in N.arange(EP.nband):
if (EP.occ[0,0,iband]==0):
cond = iband
print("First Cond band ", cond)
break
# Definie the Fermi level as the highest band before 0 occupations
fermi = -1000000.0
for ikpt in N.arange(EP.nkpt):
for iband in N.arange(cond):
if (EP.eigenvalues[0,ikpt,iband] > fermi):
fermi = EP.eigenvalues[0,ikpt,iband]
xspan = N.arange(0,EP.nkpt,1)
xfine = N.arange(0,(EP.nkpt-1)+0.2,0.2)
fig = P.figure(figsize=(5.196,7.5))
#P.rc('text',usetex = True)
#P.hold('on')
P.grid('on')
yprops = dict(rotation=0, horizontalalignment='right',verticalalignment='center',x=-0.01)
ax = fig.add_subplot(111)
#ax = P.gca()
#ax.set_xticks(special.position_special,special_name)
P.xticks(special.position_special,special_name,fontsize=16)
P.yticks(fontsize=16)
ylabel = ax.set_ylabel('Energy [eV]',fontsize=16,**yprops)
ax.yaxis.set_label_coords(0.17, 1.05)
ax.set_ylim([lower,upper])
# Plot Eigenenergies
for iband in N.arange(EP.nband):
if iband < cond:
eigen =(EP.eigenvalues[0,:,iband]-fermi)*csts.hartree2ev
spl = UnivariateSpline(xspan,eigen,k=1)
eig_fine = spl(xfine)
#P.plot(xfine,eig_fine,linewidth=2,color='k')
P.plot(xspan,(EP.eigenvalues[0,:,iband]-fermi)*csts.hartree2ev,linewidth=2,color='k')
else:
eigen =(EP.eigenvalues[0,:,iband]-fermi)*csts.hartree2ev
spl = UnivariateSpline(xspan,eigen, k=1)
eig_fine = spl(xfine)
#P.plot(xfine,eig_fine,linewidth=2,color='k')
P.plot(xspan,(EP.eigenvalues[0,:,iband]-fermi)*csts.hartree2ev,linewidth=2,color='k')
# Plot renormalization
if EP.ntemp > 0:
for iband in N.arange(EP.nband):
if iband < cond:
#renormalization = real part of zpr
renorm = (EP.eigenvalues[0,:,iband]-fermi + EP.zpm[temp_index,0,:,iband,0])*csts.hartree2ev
bandwith = EP.zpm[temp_index,0,:,iband,1]*csts.hartree2ev
#spl = UnivariateSpline(xspan,renorm)
#renorm_fine = spl(xfine)
#spl = UnivariateSpline(xspan,bandwith)
#bandwith_fine = spl(xfine)
#P.fill_between(xfine,renorm_fine+bandwith_fine/2, renorm_fine-bandwith_fine/2, alpha=.3,color='b')
#P.plot(xfine,renorm_fine,color='b',linestyle='--',linewidth=2)
P.fill_between(xspan, renorm + bandwith / 2, renorm - bandwith / 2, alpha=.3,color='b')
P.plot(xspan, renorm, color='b', linestyle='--', linewidth=2)
else:
#renormalization = real part of zpr
renorm = (EP.eigenvalues[0,:,iband]-fermi + EP.zpm[temp_index,0,:,iband,0])*csts.hartree2ev
bandwith = EP.zpm[temp_index,0,:,iband,1]*csts.hartree2ev
#spl = UnivariateSpline(xspan,renorm)
#renorm_fine = spl(xfine)
#spl = UnivariateSpline(xspan,bandwith)
#bandwith_fine = spl(xfine)
#P.fill_between(xfine,renorm_fine+bandwith_fine/2, renorm_fine-bandwith_fine/2, alpha=.3, color='r')
#P.plot(xfine,renorm_fine,color='r',linestyle='--',linewidth=2)
P.fill_between(xspan, renorm + bandwith / 2, renorm - bandwith / 2, alpha=.3,color='r')
P.plot(xspan, renorm, color='r', linestyle='--', linewidth=2)
bbox_props = dict(boxstyle="square", fc="w", ec="0.5", alpha=1.0)
ax.text(EP.nkpt,upper, "Temperature: "+str(temp)+" K", ha="right", va="top", size=16,
bbox=bbox_props)
P.show()
#P.savefig('plot4.png', bbox_inches='tight')
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