def plot(ax, var):
directions = ['x', 'y', 'z']
linestyle = '-', '--', '-.'
from scipy.fftpack import fft
import numpy as np
for idir in range(3):
length = var.current.shape[0] // 2
#print(length)
beta = 1E-3
fftc = fft(var.current[:, idir] * np.exp(-beta * var.time))
resE = 4.1356 / var.time[-1]
energy = np.arange(length) * resE #/ 2
ax[1].plot(energy,
np.abs(np.real(fftc[:length])),
ls=linestyle[idir],
label=directions[idir])
ax[0].plot(energy,
-np.imag(fftc[:length]),
ls=linestyle[idir],
label=directions[idir])
import py3ramids.plot.setting as ma
ma.setProperty(
ax[1],
ylabel='Im $\epsilon$ (a.u.)',
xlabel='Energy (eV)',
ylimits=[0, 0.02], #xlimits=[0,8]
)
ma.setProperty(
ax[0],
ylabel='Re $\epsilon$ (a.u.)',
xlabel='Energy (eV)',
ylimits=[-0.02, 0.02],
#xlimits=[0,10]
)
def plotLineWidth(ax, filename, modes=None, **kargs):
data = np.loadtxt(filename)
all_modes = set(data[:, 3])
nmodes = len(all_modes)
all_bands = set(data[:, 1])
nbnd = len(all_bands)
#print(data.shape)
#print(data[:,1:5].reshape([-1,nmodes,4]))
data_ref = data[:, 1:5].reshape([-1, nmodes, 4])
#print()
#print(data)
for i in range(nmodes):
if modes != None and i not in modes:
continue
else:
mode = data_ref[:, i, :]
seq = np.argsort(mode[:, 1])
ax.plot(mode[seq, 1], mode[seq, 3], '-', label=str(i + 1))
kargs = ma.getPropertyFromPosition(
ylabel=r'Im($\epsilon$) (meV)',
xlabel='Energy (eV)',
ylimits=[0, None],
xlimits=[-2, 2], #title=filename,
vline=[0])
ma.setProperty(ax, **kargs)
def plot(ax, var):
steps = min(var.time.shape[0], var.energy[0].shape[0],
var.energy[1].shape[0])
ax.plot(var.time[:steps], var.energy[0][:steps], '-', label='Total')
ax.plot(var.time[:steps], var.energy[1][:steps], '--', label='KS')
print('energy:', var.energy[1][-1] - var.energy[1][0])
import py3ramids.plot.setting as ma
ma.setProperty(ax, ylabel='Energy (eV)', xlabel='Time (fs)')
def plot(ax, var):
directions = ['x','y','z']
linestyle = '-','--','-.'
for idir in range(3):
steps = min(var.time.shape[0],var.eField.shape[0])
ax.plot(var.time[:steps], var.eField[:steps,idir],
ls=linestyle[idir], label=directions[idir])
#ax.plot(var.time, var.energy[1], '--', label='KS')
import py3ramids.plot.setting as ma
ma.setProperty(ax, ylabel=r'E Field (V/$\mathrm{\AA}$)', xlabel='Time (fs)')
def plot(ax, var):
directions = ['x', 'y', 'z']
linestyle = '-', '--', '-.'
dim = min(var.time.shape[0], var.current.shape[0])
for idir in range(var.current.shape[1]):
ax.plot(var.time[:dim],
var.current[:dim, idir],
ls=linestyle[idir],
label=directions[idir])
import py3ramids.plot.setting as ma
ma.setProperty(ax, ylabel='Current (a.u.)', xlabel='Time (fs)')
def plot(axs, filename='epw.pristine.out'):
titles = 'ik', 'ibnd', 'enk (eV)', 'Re[Sigma] (meV)', 'Im[Sigma] (meV)', 'Z', 'lam'
dataAll = getData(filename, process=2)
ax = axs
ax.plot(dataAll[:, 2], dataAll[:, 4], 'o-', lw=3, label=filename)
kargs = ma.getPropertyFromPosition(ylabel=r'Im($\epsilon$) (meV)',
xlabel='Energy (eV)',
ylimits=[0, None],
xlimits=[-2, 2],
vline=[0])
ma.setProperty(axs, **kargs)
def plot(ax, var):
directions = 'x', 'y', 'z'
linestyle = '-', '--', '-.'
for idir in range(3):
ax.plot(var.time,
var.aField[:var.time.shape[0], idir],
ls=linestyle[idir],
label=directions[idir])
#ax.plot(var.time, var.energy[1], '--', label='KS')
import py3ramids.plot.setting as ma
ma.setProperty(ax,
ylabel=r'A Field (Bohr$^{-1}$)',
xlabel='Time (fs)',
minortick=True)
def plot(ax, var):
directions = ['x', 'y', 'z']
linestyle = '-', '--', '-.'
#for idir in range(3):
if len(var.cartime) == 0: return
dim = min(var.cartime.shape[0], var.carrier[0].shape[0])
ax.plot(var.cartime[:dim],
var.carrier[0][:dim],
ls=linestyle[0],
label='Electron')
ax.plot(var.cartime[:dim],
var.carrier[0][:dim],
ls=linestyle[1],
label='Hole')
import py3ramids.plot.setting as ma
ma.setProperty(ax, ylabel='Carrier (e)', xlabel='Time (fs)')
def plot(iv, ax):
label = ''
ax.plot([], [], label=label)
kargs = ma.getPropertyFromPosition(xlabel='', ylabel=r'', title='')
ma.setProperty(ax, **kargs)
ma.add_label(iv, ax)
columes = (4, 5, 6, 10)
lineK = np.array([[
float(v) for i, v in enumerate(line.replace(')', ' ').split())
if i in columes
] for line in open('bandK')])
lineK[:, -1] = 1E-6
meshK = np.array([[
float(v) for i, v in enumerate(line.replace(')', ' ').split())
if i in columes
] for line in open('meshK')])
lines = 'K_POINTS tpiba\n'
print(meshK.shape[0], lineK.shape[0])
lines += '%i\n' % (meshK.shape[0] + lineK.shape[0])
for points in [meshK, lineK]:
for point in points:
print(point)
lines += '%12.6f\t%12.6f\t%12.6f\t%12.6f\n' % (point[0], point[1],
point[2], point[3])
print(lines)
open('kout', 'w').write(lines)
#data[:,-1] = 1E-5
#print(data)
#print(np.loadtxt(file, usecols=(4,5,6)))
return kargs
def plot(ax, var):
magmon = var.getMagMon()
for i in range(3):
ax.plot(var.time, magmon[:, i], '-', label='xyz'[i])
import py3ramids.plot.setting as ma
ma.setProperty(ax, ylabel='Mag Mon (Bohr/cell)', xlabel='Time (fs)')
if dataType is complex:
vData = np.absolute(data)
else:
vData = data
for i, frame in enumerate(vData):
if data.shape[0] == 1:
ax = axs
else:
ax = axs[i]
vmax = frame.max()
nRow, nCol = frame.shape
ct = ax.imshow(frame,
cmap='binary',
vmax=vmax,
vmin=0,
aspect='auto',
extent=[1, nCol + 1, 0.5, nRow + 0.5])
plt.colorbar(ct, ax=ax)
kargs = ma.getPropertyFromPosition(xlabel='', ylabel=r'', title='')
ma.setProperty(ax, **kargs)
fig.align_ylabels(axs)
plt.tight_layout()
#plt.axis('equal')
SaveName = filename
if args.plot:
for save_type in ['.png']:
filename = SaveName + save_type
plt.savefig(filename, dpi=600, transparent=True)
from __future__ import print_function
import matplotlib.pyplot as plt
import py3ramids.plot.setting as ma
import ase.dft.band_structure as bs
from ase.io import read
atoms = read('POSCAR',format='vasp')
dftband = bs.BandStructure.read('band.json')
#data = dftband.todict()
from ase.dft.kpoints import bandpath
kpts = bandpath([[0.333,0.666,0.0],[0.5,0.0,0.0],[0.0,0.0,0.0],[0.666,0.333,0.0]],atoms.cell,npoints=90)
fig, ax = plt.subplots(1,1,sharex=True,figsize=(6,8))
x = kpts[-2]
y = dftband.energies[0] - 4.74503
ax.plot(x,y)
print(kpts[0])
ma.setProperty(ax, ylimits=[-2,2], vline=kpts[-1])
