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
#h.set_finite_system() old_mf = interactions.antiferro_initialization(h) #old_mf = interactions.ferro_initialization(h) ab = interactions.hubbard(h,2.0) # mean field operators import random rand = random.random ############################## # create a custom mean field # ############################## v = np.array([rand(),rand(),rand()]) #v = np.array([0.,0.,1.]) vecs = [v*(-1)**i for i in range(len(h.intra)/2)] # create AF initialization vecs = [v for i in range(len(h.intra)/2)] # create AF initialization mf = interactions.directional_mean_field(vecs) # create mean field matrix in90.write_mean_field(mf) # write in file ############################## ############################## ############################## #vecs = [[rand(),0.,rand()] for x in h.geometry.x] #vecs = [[0.,0.,0.] for x in h.geometry.x] #ab = interactions.directional_hubbard(vecs,g=2.0) # mean field operators #interactions.write_ab_mf(ab) #exit() #mf = interactions.selfconsistency(h,old_mf=old_mf,nkp=20,ab_list=ab) scf = interactions.hubbardscf(h,U=1.0,nkp=10,mag=vecs,silent=False) import rotate_spin as rs R = rs.rotation_matrix(h.intra,scf.magnetization)