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https://github.com/triqs/dft_tools
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Added predefined hamiltonians to operators
This commit is contained in:
Priyanka Seth
parent
d73c1cf00c
commit
11f17631b5
@ -2,9 +2,9 @@
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SET(PYTHON_SOURCES
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${CMAKE_CURRENT_SOURCE_DIR}/__init__.py
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${CMAKE_CURRENT_SOURCE_DIR}/operators.py
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${CMAKE_CURRENT_SOURCE_DIR}/hamiltonians.py
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)
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install (FILES ${PYTHON_SOURCES} DESTINATION ${TRIQS_PYTHON_LIB_DEST}/operators)
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triqs_python_extension(operators2 operators)
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@ -21,6 +21,11 @@
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################################################################################
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from operators import Operator, C, Cdag, N, state, all_pure_states, C_list, number_of_C, commutator, anti_commutator, operator_id, extend_function_on_fundamentals, C_list_names, complete_op_list_with_fundamentals, transcribe_op_list_for_C
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from hamiltonians import *
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__all__ = ['Operator', 'C', 'Cdag', 'N', 'state', 'all_pure_states', 'C_list', 'number_of_C', 'commutator', 'anti_commutator', 'operator_id', 'extend_function_on_fundamentals', 'C_list_names', 'complete_op_list_with_fundamentals', 'transcribe_op_list_for_C']
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__all__ = ['Operator', 'C', 'Cdag', 'N', 'state', 'all_pure_states', 'C_list',
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'number_of_C', 'commutator', 'anti_commutator', 'operator_id',
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'extend_function_on_fundamentals', 'C_list_names',
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'complete_op_list_with_fundamentals', 'transcribe_op_list_for_C',
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'h_loc_slater','h_loc_kanamori','h_loc_density','get_mkind','set_operator_structure']
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139
pytriqs/operators/hamiltonians.py
Normal file
139
pytriqs/operators/hamiltonians.py
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@ -0,0 +1,139 @@
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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,off_diag,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(off_diag)
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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,off_diag,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(off_diag)
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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,off_diag,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(off_diag)
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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(off_diag):
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if off_diag:
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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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# Set block structure of GF
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def set_operator_structure(spin_names,orb_names,off_diag):
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gf_struct = {}
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if off_diag: # outer blocks are spin blocks
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for sn in spin_names:
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gf_struct[sn] = [int(i) for i in orb_names]
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else: # outer blocks are spin-orbital blocks
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for sn, an in product(spin_names,orb_names):
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gf_struct[sn+'_'+an] = [0]
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return gf_struct
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