def hse_get_eigenval():
num_kpt_all, num_kpt_hk = hse_get_kpt_bandnum()
num_high_k_num, high_kpt_point = hse_get_num_high_symmetry_points("KPATH.in")
num_remove = num_kpt_all - num_kpt_hk
fermi = initial.get_fermiLevel()
nbd = initial.get_NBANDS() + 2
ispin = initial.get_ispin()
eigenval_lines = open('EIGENVAL', 'r').read().splitlines()
if ispin == 1:
energy_kpt = np.zeros(shape=(num_kpt_hk, nbd - 2))
for flag_index_k_num in range(0, num_kpt_hk):
for flag_index_orbital in range(0, nbd-2):
energy_kpt[flag_index_k_num][flag_index_orbital] = \
float(eigenval_lines[int(8 + (num_remove + flag_index_k_num) * nbd + flag_index_orbital)].split()[1])-fermi
return energy_kpt
elif ispin == 2:
energy_kpt_up = np.zeros(shape=(num_kpt_hk, nbd - 2))
energy_kpt_dw = np.zeros(shape=(num_kpt_hk, nbd - 2))
for flag_index_k_num in range(0, num_kpt_hk):
for flag_index_orbital in range(0, nbd-2):
energy_kpt_up[flag_index_k_num][flag_index_orbital] = \
float(eigenval_lines[int(8 + (num_remove + flag_index_k_num) * nbd + flag_index_orbital)].split()[1])-fermi
energy_kpt_dw[flag_index_k_num][flag_index_orbital] = \
float(eigenval_lines[int(8 + (num_remove + flag_index_k_num) * nbd + flag_index_orbital)].split()[2])-fermi
return energy_kpt_up, energy_kpt_dw
else:
return "No Ispin Information Obtained !"
def hse_output_band():
bd.output_klines("KPATH.in")
num_kpt_all, num_kpt_hk = hse_get_kpt_bandnum()
num_high_k_num, high_kpt_point = hse_get_num_high_symmetry_points("KPATH.in")
kpt = hse_cal_klength(hse_get_kpt_coordinate())
num_remove = num_kpt_all - num_kpt_hk
fermi = initial.get_fermiLevel()
nbd = initial.get_NBANDS()
ispin = initial.get_ispin()
if ispin == 1:
energy_kpt = hse_get_eigenval()
with open("band.dat", "w", encoding='utf-8') as band:
band.write("Band Data for HSE" + "\n")
for k_num in range(0, num_kpt_hk):
band.write(str(kpt[k_num])[:8].ljust(8, '0') + " ")
for flag_nbd in range(0, nbd):
band.write(str(energy_kpt[k_num][flag_nbd])[:10].ljust(10, '0') + " ")
band.write("\n")
band.close()
elif ispin ==2:
energy_kpt_up, energy_kpt_dw = hse_get_eigenval()
with open("band.dat", "w", encoding='utf-8') as band:
band.write("Band Data for HSE" + "\n")
for k_num in range(0, num_kpt_hk):
band.write(str(kpt[k_num])[:8].ljust(8, '0') + " ")
for flag_nbd in range(0, nbd):
band.write(str(energy_kpt_up[k_num][flag_nbd])[:10].ljust(10, '0') + " ")
band.write(str(energy_kpt_dw[k_num][flag_nbd])[:10].ljust(10, '0') + " ")
band.write("\n")
band.close()
print("Wait !")
else:
print("Wait !")
def output_band():
output_klines()
ispin = initial.get_ispin()
if ispin == 1:
num_kpt, length, high_kpt_point, kpoints = get_kpt()
nbd = initial.get_NBANDS()
kpt = np.transpose(np.array(kpoints))
# kpt = kpoints.astype(np.float)
eng = np.array(get_eigenval())
energy = eng.reshape(nbd, num_kpt)
# reverse the sequence
# rev_kpt = kpt[::-1]
with open("band.dat", "w", encoding='utf-8') as band:
band.write("Band Data" + "\n")
for k_num in range(0, num_kpt):
band.write(str(kpt[k_num])[:10].ljust(10, ' ') + " ")
for flag_nbd in range(0, nbd):
band.write(str(energy[flag_nbd][k_num])[:10].ljust(10, ' ') + " ")
band.write("\n")
band.close()
elif ispin == 2:
num_kpt, length, high_kpt_point, kpoints = get_kpt()
nbd = initial.get_NBANDS()
kpt = np.transpose(np.array(kpoints))
eng_up, eng_dw = get_eigenval()
eig_up = np.array(eng_up)
eig_dw = np.array(eng_dw)
energy_up = eig_up.reshape(nbd, num_kpt)
energy_dw = eig_dw.reshape(nbd, num_kpt)
with open("band_up.dat", "w", encoding='utf-8') as band_up:
band_up.write("Band Data" + "\n")
for k_num in range(0, num_kpt):
band_up.write(str(kpt[k_num])[:10].ljust(10, ' ') + " ")
for flag_nbd in range(0, nbd):
band_up.write(str(energy_up[flag_nbd][k_num])[:10].ljust(10, ' ') + " ")
band_up.write("\n")
band_up.close()
with open("band_dw.dat", "w", encoding='utf-8') as band_dw:
band_dw.write("Band Data" + "\n")
for k_num in range(0, num_kpt):
band_dw.write(str(kpt[k_num])[:10].ljust(10, ' ') + " ")
for flag_nbd in range(0, nbd):
band_dw.write(str(energy_dw[flag_nbd][k_num])[:10].ljust(10, ' ') + " ")
band_dw.write("\n")
band_dw.close()
else:
print("No Ispin Information Obtained !")
def get_eigenval():
num_kpt, length, high_kpt_point, kpt = get_kpt()
fermi = initial.get_fermiLevel()
eig = []
eig_up = []
eig_dw = []
energy_kpt = []
energy_kpt_up = []
energy_kpt_dw = []
# energy = []
nbd = initial.get_NBANDS() + 2
ispin = initial.get_ispin()
eigenval_lines = open('EIGENVAL', 'r').read().splitlines()
if ispin == 1:
for flag_nbd_num in range(0, nbd-2):
for flag_k_num in range(0, int(num_kpt)+1):
if flag_k_num < int(num_kpt):
flag_orbital = 8 + flag_nbd_num + flag_k_num * nbd
eig = float(eigenval_lines[flag_orbital].split()[1]) - fermi
round(float(eig), 6)
energy_kpt.append(eig)
return energy_kpt
elif ispin == 2:
for flag_nbd_num in range(0, nbd-2):
for flag_k_num in range(0, int(num_kpt)+1):
if flag_k_num < int(num_kpt):
flag_orbital = 8 + flag_nbd_num + flag_k_num * nbd
eig_up = float(eigenval_lines[flag_orbital].split()[1]) - fermi
eig_dw = float(eigenval_lines[flag_orbital].split()[2]) - fermi
round(float(eig_up), 6)
round(float(eig_dw), 6)
energy_kpt_up.append(eig_up)
energy_kpt_dw.append(eig_dw)
return energy_kpt_up, energy_kpt_dw
else:
return "No Ispin Information Obtained !"
def bandplot(eng_r = [-10, 6, 2], color_noispin = "black", color_ispin = "red"):
output_band()
ispin = initial.get_ispin()
if ispin == 1:
num_kpt, length, high_kpt_point, kpoints = get_kpt()
nbd = initial.get_NBANDS()
banddata = np.loadtxt("band.dat", skiprows=1, dtype=np.float64)
kpt = banddata[:, 0]
len_high_k = 0
for j in range(0, len(length) - 1):
length[j] = length[j] + len_high_k
len_high_k = length[j]
fig, ax = plt.subplots()
for i in range(1, nbd + 1):
plt.plot(kpt, banddata[:, i], color=color_noispin)
plt.xlim(0, max(length))
x_group_label = []
x_start = 0
x_group_label.append(x_start)
for k in range(0, len(length) - 1):
x_group_label.append(length[k])
plt.xticks(x_group_label)
ax.set_xticklabels(high_kpt_point, rotation=0, fontsize=12, fontname='arial')
# plt.yticks(eng_r[0], eng_r[1], eng_r[2])
plt.ylim(eng_r[0], eng_r[1])
plt.ylabel("E - " + "E$_\mathrm{{F}}$" + " (eV)", fontsize=14, fontname='arial')
ytick = np.arange(eng_r[0], eng_r[1] + 1, eng_r[2])
a = int(len(ytick) / 2)
plt.yticks(np.insert(ytick, a, 0), fontsize=12, )
ax.axhline(y=0, xmin=0, xmax=1, linestyle='--', linewidth=0.5, color='0.5')
for i in length[0:-1]:
ax.axvline(x=i, ymin=0, ymax=1, linestyle='--', linewidth=0.5, color='0.5')
plt.savefig("band.png", dpi=300)
plt.show()
elif ispin == 2:
num_kpt, length, high_kpt_point, kpoints = get_kpt()
nbd = initial.get_NBANDS()
banddata_up = np.loadtxt("band_up.dat", skiprows=1, dtype=np.float64)
banddata_dw = np.loadtxt("band_dw.dat", skiprows=1, dtype=np.float64)
kpt = banddata_up[:, 0]
len_high_k = 0
for j in range(0, len(length) - 1):
length[j] = length[j] + len_high_k
len_high_k = length[j]
fig, ax = plt.subplots()
for i in range(1, nbd + 1):
plt.plot(kpt, banddata_up[:, i], color=color_noispin)
plt.plot(kpt, banddata_dw[:, i], color=color_ispin)
plt.xlim(0, max(length))
ax.legend(("Spin_UP", "Spin_DW"), loc='best')
x_group_label = []
x_start = 0
x_group_label.append(x_start)
for k in range(0, len(length) - 1):
x_group_label.append(length[k])
plt.xticks(x_group_label)
ax.set_xticklabels(high_kpt_point, rotation=0, fontsize=12, fontname='arial')
# plt.yticks(eng_r[0], eng_r[1], eng_r[2])
plt.ylim(eng_r[0], eng_r[1])
plt.ylabel("E - " + "E$_\mathrm{{F}}$" + " (eV)", fontsize=14, fontname='arial')
ytick = np.arange(eng_r[0], eng_r[1] + 1, eng_r[2])
a = int(len(ytick) / 2)
plt.yticks(np.insert(ytick, a, 0), fontsize=12, )
ax.axhline(y=0, xmin=0, xmax=1, linestyle='--', linewidth=0.5, color='0.5')
for i in length[0:-1]:
ax.axvline(x=i, ymin=0, ymax=1, linestyle='--', linewidth=0.5, color='0.5')
plt.savefig("band.png", dpi=300)
plt.show()
else:
print("No Ispin Information Obtained !")