def tb90_scf(h,
ab,
old_mf,
nkpoints=100,
error=0.0000001,
filling=.5,
do_dos=False):
"""Run SCF cycle using the tb90 code"""
h.write("hamiltonian_0.in") # write in file
import input_tb90
in90 = input_tb90.tb90in() # create class
in90.mode("nothing") # no mode
in90.mode("SCF") # no mode
in90.kpoints.nkpoints = nkpoints
if do_dos: in90.dos.do_dos = True # do DOS
in90.electrons.filling = filling
in90.scf_convergence.mean_field_operators = "from_file"
in90.scf_convergence.mean_field_matrix = "from_file"
in90.scf_convergence.max_scf_err = error # error in SCF
in90.write() # write in file
write_ab_mf(ab) # write men field operators
input_tb90.write_mean_field(
old_mf, output_file="mean_field.in") # write old mean field
# exit()
import os
os.system("tb90.x") # run SCF
mf = input_tb90.read_mean_field(input_file="mean_field.in")
return mf
def tb90_scf(h,ab,old_mf,nkpoints=100):
"""Run SCF cycle using the tb90 code"""
h.write("hamiltonian_0.in") # write in file
import input_tb90
in90 = input_tb90.tb90in() # create class
in90.mode("nothing") # no mode
in90.mode("SCF") # no mode
in90.kpoints.nkpoints = nkpoints
in90.scf_convergence.mean_field_operators = "from_file"
in90.scf_convergence.mean_field_matrix = "from_file"
in90.scf_convergence.max_scf_err = 0.0000001 # error in SCF
in90.write() # write in file
write_ab_mf(ab) # write men field operators
input_tb90.write_mean_field(old_mf,output_file="mean_field.in") # write old mean field
# exit()
import os
os.system("tb90.x") # run SCF
mf = input_tb90.read_mean_field(input_file="mean_field.in")
return mf
os.system("cp tb90.in-scf tb90.in")
os.system("tb90.x")
#in90.tb90in().write()
if False:
h.read("hamiltonian.in")
mag = in90.read_magnetization() # ground state magnetism
h.align_magnetism(mag)
h.write()
os.system("cp tb90.in-bands tb90.in")
os.system("tb90.x")
if False:
# h.read("hamiltonian.in")
h.global_spin_rotation(vector = [1.,0.,0.],angle=0.5)
h.write(output_file = "hamiltonian_0.in")
if False:
tb90in = in90.tb90in()
tb90in.mode("total_energy")
tb90in.set_hubbard(2.0)
tb90in.write()
tb90in.run()
if True:
in90.spin_stiffness(h) # spin stiffness calculation
h.read("hamiltonian.in")
mag = in90.read_magnetization() # ground state magnetism
h.align_magnetism(mag)
h.write()
os.system("cp tb90.in-bands tb90.in")
os.system("tb90.x")
if False:
# h.read("hamiltonian.in")
h.global_spin_rotation(vector=[1., 0., 0.], angle=0.5)
h.write(output_file="hamiltonian_0.in")
if False:
h.generate_spin_spiral(vector=[1., 0., 0.], angle=1.)
h.write(output_file="hamiltonian_0.in")
if False:
tb90in = in90.tb90in()
tb90in.mode("total_energy")
tb90in.set_hubbard(2.0)
tb90in.write()
tb90in.run()
if True:
atoms = [0, len(h.intra) / 2] # atoms to rotate
atoms = None # atoms to rotate
qrange = np.arange(0., 0.4, 0.02)
vector = np.array([1., 0., 0.])
# spin stiffness calculation
in90.spin_stiffness(h, qrange=qrange, vector=vector, atoms=atoms)
import geometry import input_tb90 g = geometry.honeycomb_zigzag_ribbon(100) #g = g.supercell(3) h = g.get_hamiltonian() h.write(output_file="hamiltonian_0.in") in90 = input_tb90.tb90in() #in90.write()