def test_2d_mesh(self):
kmesh = kpt.Kmesh([2, 2])
self.assertTrue(
np.array_equal(
kmesh.get(),
np.array([[-0.25, -0.25], [-0.25, 0.25], [0.25, -0.25],
[0.25, 0.25]])))
def test_cartesian(self):
kmesh = kpt.Kmesh([2, 2, 1],
unitcell=[[4, 0, 0], [0, 2, 0], [0, 0, 1]])
cart = kmesh.get_cartesian()
self.assertTrue(
np.array_equal(
kmesh.get_cartesian(),
np.array([[-1, -0.5, 0], [-1, 0.5, 0], [1, -0.5, 0],
[1, 0.5, 0]])))
import os
import time
import sys
import numpy as np
sys.path.insert(0, os.path.abspath('D:\\Project\\tbtool'))
import tbtool.io as io
from tbtool.calculator import base
from tbtool.kpoints import monkhorst_pack
import tbtool.kpoints as kp
from tbtool.calculator import berry, algo, dos, band
ham = io.read_hwr("./crsite3_2684.HWR")
#ham = io.read_hwr("./theta_90_n_2.0.HWR")
kpt = kp.Kmesh([20, 20, 1])
#calc = berry.AnomalousHallConductivity(ham, kmesh=kpt)
kpt = kp.Kpath([[0, 0, 0], [0.5, 0, 0], [1 / 3, 1 / 3, 0], [0, 0, 0]])
bandcalc = band.Band(hamiltonian=ham, kpath=kpt)
res = bandcalc.calculate(100)
import matplotlib
matplotlib.use('TkAgg')
import matplotlib.pyplot as plt
plt.plot(np.arange(90), res)
plt.show()
#e, f = calc.calculate()
ham.magmom = [1, 1, 0.01]
#ham.t2_soc_xy = -0.005
##### Band
kpt = kp.Kpath([[0, 0, 0], [0.5, 0, 0], [1 / 3, 1 / 3, 0], [0, 0, 0]])
bandcalc = band.Band(hamiltonian=ham, kpath=kpt)
res = bandcalc.calculate(100)
import matplotlib
matplotlib.use('TkAgg')
import matplotlib.pyplot as plt
plt.plot(np.arange(90), res)
plt.show()
##
kmesh = kp.Kmesh([41, 41, 1])
berrycalc = berry.ChernNumber(ham, kmesh=kmesh)
print(berrycalc.calculate())
#
#xarr = np.arange(-0.02, 0.0120001, 0.001)
#yarr = np.arange(0.06, 0.10001, 0.001)
#
#paramset = []
#paramval = []
#
#for x in xarr:
# for y in yarr:
# ham.aniso = x
# ham.t3_a = y
# ham.t3_b = y
# berrycalc = berry.ChernNumber(ham, kmesh=kmesh)
import os
import time
import sys
import numpy as np
sys.path.insert(0, os.path.abspath('D:\\Project\\tbtool'))
import tbtool.io as io
from tbtool.calculator import base
from tbtool.kpoints import monkhorst_pack
import tbtool.kpoints as kp
from tbtool.calculator import berry, algo, dos, band
#ham = io.read_hwr("./crsite3_2684.HWR")
ham = io.read_hwr("./theta_90_n_2.0.HWR")
kpt = kp.Kmesh([41,41, 1])
calc = berry.AnomalousHallConductivity(ham, kmesh=kpt)
c = calc.calculate_only_filled_bands(n=1)
print(c)
#kpt = kp.Kpath([[0,0,0],[0.5,0,0],[1/3,1/3,0], [0,0,0]])
#bandcalc = band.Band(hamiltonian=ham, kpath=kpt)
#res = bandcalc.calculate(100)
#import matplotlib
#matplotlib.use('TkAgg')
#import matplotlib.pyplot as plt
#plt.plot(np.arange(90), res)
#plt.show()
#e, f = calc.calculate()
import time
import sys
import numpy as np
sys.path.insert(0, os.path.abspath('D:\\Project\\tbtool'))
import tbtool.io as io
from tbtool.calculator import base
from tbtool.kpoints import monkhorst_pack
import tbtool.kpoints as kp
from tbtool.calculator import berry, algo, dos, band
#ham = io.read_hwr("./symGra.scfout")
ham = io.read_openmx_hamiltonian("./symGra.scfout", version=3.8)
kpt = kp.Kmesh([42, 42, 1], gamma_center=False)
chemcalc=dos.Fermi(hamiltonian=ham, kmesh=kpt, method='2d')
c = chemcalc.calculate(n=4.0)
print(c)
#
#cdos=dos.Cdos(hamiltonian=ham, kmesh=kpt)
#n=50
#res = cdos.calculate(erange=np.linspace(-1,1,n))
#s = np.zeros([n, 2])
#s[:,0] = np.linspace(-1,1,50)
#s[:, 1] = res
#print(s)
#calc = base.Eigenvalues(hamiltonian=ham, kpts=kpt.get())
#res = calc.calculate()
import tbtool.io as io
from tbtool.calculator import base
from tbtool.kpoints import monkhorst_pack
import tbtool.kpoints as kp
from tbtool.calculator import berry, algo, dos, band
import ham_custom
ham = io.read_hwr("./CrI3.HWR")
#ham.t2 = 0.1
kpt = kp.Kpath([[0, 0, 0], [1 / 3, 1 / 3, 0], [0.5, 0, 0], [0, 0, 0]])
#print(a.get(3))
#ham = io.read_openmx_hamiltonian("./symGra.scfout", 3.8)
##print(kpt.get(30).shape)
bandcalc = band.Band(hamiltonian=ham, kpath=kpt)
res = bandcalc.calculate(30)
import matplotlib
matplotlib.use('TkAgg')
import matplotlib.pyplot as plt
plt.plot(np.arange(90), res)
plt.show()
kmesh = kp.Kmesh([70, 70, 1])
berrycalc = berry.ChernNumber(ham, kmesh=kmesh)
print(berrycalc.calculate())
#print(res)
ham.t2 = 0.013
ham.t5_a = 0.021
ham.t5_b = -0.007
ham.t1_soc = 0.022
ham.t3_soc = 0.012
ham.aniso = -0.01
ham.t2_soc_z = -0.01
ham.t2_soc_xy = 0.005
#ham.t2 = 0.1
kpt = kp.Kpath([[0, 0, 0], [1 / 3, 1 / 3, 0], [0.5, 0, 0], [0, 0, 0]])
#print(a.get(3))
#ham = io.read_openmx_hamiltonian("./symGra.scfout", 3.8)
##print(kpt.get(30).shape)
bandcalc = band.Band(hamiltonian=ham, kpath=kpt)
res = bandcalc.calculate(30)
import matplotlib
matplotlib.use('TkAgg')
import matplotlib.pyplot as plt
plt.plot(np.arange(90), res)
plt.show()
kmesh = kp.Kmesh([31, 31, 1])
berrycalc = berry.ChernNumber(ham, kmesh=kmesh)
print(berrycalc.calculate())
#print(res)