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https://github.com/triqs/dft_tools
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f803c13285
* hamiltonians contains functions to create basic hamiltonians * Us are now computed by a compact python script * solver_multiband sets up the local problem for LDA+DMFT
128 lines
4.7 KiB
Python
128 lines
4.7 KiB
Python
from pytriqs.operators.operators2 import *
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from itertools import product
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# Define commonly-used Hamiltonians here: Slater, Kanamori, density-density
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def h_loc_slater(spin_names,orb_names,orb_hyb,U_matrix,H_dump=None):
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if H_dump:
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H_dump_file = open(H_dump,'w')
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H = Operator()
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mkind = get_mkind(orb_hyb)
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for s1, s2 in product(spin_names,spin_names):
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for a1, a2, a3, a4 in product(orb_names,orb_names,orb_names,orb_names):
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U_val = U_matrix[orb_names.index(a1),orb_names.index(a2),orb_names.index(a3),orb_names.index(a4)]
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if abs(U_val.imag) > 1e-10:
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raise RuntimeError("Matrix elements of U are not real. Are you using a cubic basis?")
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H_term = 0.5 * U_val.real * c_dag(*mkind(s1,a1)) * c_dag(*mkind(s2,a2)) * c(*mkind(s2,a4)) * c(*mkind(s1,a3))
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H += H_term
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# Dump terms of H
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if H_dump and not H_term.is_zero():
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H_dump_file.write(mkind(s1,a1)[0] + '\t')
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H_dump_file.write(mkind(s2,a2)[0] + '\t')
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H_dump_file.write(mkind(s2,a3)[0] + '\t')
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H_dump_file.write(mkind(s1,a4)[0] + '\t')
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H_dump_file.write(str(U_val.real) + '\n')
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return H
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def h_loc_kanamori(spin_names,orb_names,orb_hyb,U,Uprime,J_hund,H_dump=None):
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if H_dump:
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H_dump_file = open(H_dump,'w')
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H = Operator()
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mkind = get_mkind(orb_hyb)
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# density terms:
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for s1, s2 in product(spin_names,spin_names):
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for a1, a2 in product(orb_names,orb_names):
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if (s1==s2):
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U_val = U[orb_names.index(a1),orb_names.index(a2)]
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else:
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U_val = Uprime[orb_names.index(a1),orb_names.index(a2)]
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H_term = 0.5 * U_val * n(*mkind(s1,a1)) * n(*mkind(s2,a2))
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H += H_term
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# Dump terms of H
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if H_dump and not H_term.is_zero():
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H_dump_file.write("Density-density terms" + '\n')
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H_dump_file.write(mkind(s1,a1)[0] + '\t')
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H_dump_file.write(mkind(s2,a2)[0] + '\t')
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H_dump_file.write(str(U_val) + '\n')
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# spin-flip terms:
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for s1, s2 in product(spin_names,spin_names):
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if (s1==s2):
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continue
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for a1, a2 in product(orb_names,orb_names):
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if (a1==a2):
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continue
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H_term = -0.5 * J_hund * c_dag(*mkind(s1,a1)) * c(*mkind(s2,a1)) * c_dag(*mkind(s2,a2)) * c(*mkind(s1,a2))
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H += H_term
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# Dump terms of H
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if H_dump and not H_term.is_zero():
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H_dump_file.write("Spin-flip terms" + '\n')
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H_dump_file.write(mkind(s1,a1)[0] + '\t')
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H_dump_file.write(mkind(s2,a2)[0] + '\t')
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H_dump_file.write(mkind(s2,a3)[0] + '\t')
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H_dump_file.write(mkind(s1,a4)[0] + '\t')
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H_dump_file.write(str(-J_hund) + '\n')
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# pair-hopping terms:
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for s1, s2 in product(spin_names,spin_names):
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if (s1==s2):
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continue
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for a1, a2 in product(orb_names,orb_names):
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if (a1==a2):
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continue
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H_term = 0.5 * J_hund * c_dag(*mkind(s1,a1)) * c_dag(*mkind(s2,a1)) * c(*mkind(s2,a2)) * c(*mkind(s1,a2))
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H += H_term
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# Dump terms of H
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if H_dump and not H_term.is_zero():
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H_dump_file.write("Pair-hopping terms" + '\n')
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H_dump_file.write(mkind(s1,a1)[0] + '\t')
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H_dump_file.write(mkind(s2,a2)[0] + '\t')
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H_dump_file.write(mkind(s2,a3)[0] + '\t')
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H_dump_file.write(mkind(s1,a4)[0] + '\t')
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H_dump_file.write(str(-J_hund) + '\n')
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return H
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def h_loc_density(spin_names,orb_names,orb_hyb,U,Uprime,H_dump=None):
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if H_dump:
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H_dump_file = open(H_dump,'w')
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H = Operator()
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mkind = get_mkind(orb_hyb)
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for s1, s2 in product(spin_names,spin_names):
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for a1, a2 in product(orb_names,orb_names):
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if (s1==s2):
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U_val = U[orb_names.index(a1),orb_names.index(a2)]
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else:
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U_val = Uprime[orb_names.index(a1),orb_names.index(a2)]
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H_term = 0.5 * U_val * n(*mkind(s1,a1)) * n(*mkind(s2,a2))
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H += H_term
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# Dump terms of H
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if H_dump and not H_term.is_zero():
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H_dump_file.write(mkind(s1,a1)[0] + '\t')
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H_dump_file.write(mkind(s2,a2)[0] + '\t')
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H_dump_file.write(str(U_val) + '\n')
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return H
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# Set function to make index for GF blocks given spin sn and orbital name on
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def get_mkind(orb_hyb):
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if orb_hyb:
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mkind = lambda sn, on: (sn, on)
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else:
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mkind = lambda sn, on: (sn+'_'+on, 0)
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return mkind
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