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https://github.com/triqs/dft_tools
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Moved hamiltonians and set_operator_structure to pytriqs/operators.
Also cleaned up tests accordingly.
This commit is contained in:
Priyanka Seth
parent
17d58aacb4
commit
cd64a89311
@ -25,11 +25,9 @@ from symmetry import Symmetry
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from sumk_lda_tools import SumkLDATools
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from U_matrix import *
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from converters import *
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from hamiltonians import *
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__all__=['SumkLDA','Symmetry','SumkLDATools','Wien2kConverter','HkConverter',
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'U_J_to_radial_integrals', 'U_matrix', 'U_matrix_kanamori',
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'angular_matrix_element', 'clebsch_gordan', 'cubic_names', 'eg_submatrix',
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'reduce_4index_to_2index', 'spherical_to_cubic', 't2g_submatrix',
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'three_j_symbol', 'transform_U_matrix',
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'h_loc_slater','h_loc_kanamori','h_loc_density','get_mkind']
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'three_j_symbol', 'transform_U_matrix']
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@ -1,127 +0,0 @@
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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,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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@ -1,41 +0,0 @@
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from itertools import product
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from hamiltonians import *
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class LocalProblem():
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def __init__(self,spin_names,orb_names,orb_hyb,h_loc_type,**h_loc_params):
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self.spin_names = spin_names
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self.orb_names = orb_names
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self.orb_hyb = orb_hyb
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self.h_loc_type = h_loc_type
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self.h_loc_params = h_loc_params
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self.gf_struct = self.get_gf_struct()
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self.h_loc = self.get_h_loc()
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# Set block structure of GF
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def get_gf_struct(self):
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gf_struct = {}
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if self.orb_hyb: # outer blocks are spin blocks
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for sn in self.spin_names:
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gf_struct[sn] = [int(i) for i in self.orb_names]
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else: # outer blocks are spin-orbital blocks
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for sn, an in product(self.spin_names,self.orb_names):
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gf_struct[sn+'_'+an] = [0]
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return gf_struct
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# Pick desired Hamiltonian
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def get_h_loc(self):
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if self.h_loc_type == "slater":
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return h_loc_slater(self.spin_names,self.orb_names,self.orb_hyb,**self.h_loc_params) # h_loc_params must include U_matrix, and optionally H_dump
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elif self.h_loc_type == "kanamori":
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return h_loc_kanamori(self.spin_names,self.orb_names,self.orb_hyb,**self.h_loc_params) # h_loc_params must include U, Uprime, J_hund, and optionally H_dump
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elif self.h_loc_type == "density":
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return h_loc_density(self.spin_names,self.orb_names,self.orb_hyb,**self.h_loc_params) # h_loc_params must include U, Uprime, and optionally H_dump
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elif self.h_loc_type == "other":
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return self.h_loc_params["h_loc"] # user provides h_loc with argument h_loc
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else:
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raise RuntimeError("Hamiltonian type not implemented.")
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@ -22,13 +22,10 @@
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from pytriqs.archive import *
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from pytriqs.applications.dft.sumk_lda import *
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from pytriqs.applications.dft.converters.wien2k_converter import *
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from pytriqs.applications.dft.solver_multiband import *
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from pytriqs.applications.dft.U_matrix import *
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from pytriqs.applications.impurity_solvers.cthyb import *
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from pytriqs.operators.hamiltonians import set_operator_structure
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# Basic input parameters
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U = 4.0
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J = 0.6
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beta = 40
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# Init the SumK class
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@ -40,11 +37,7 @@ spin_names = ["up","down"]
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orb_names = ["%s"%i for i in range(num_orbitals)]
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orb_hybridized = False
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# Construct U matrix for density-density calculations
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Umat, Upmat = U_matrix_kanamori(n_orb=num_orbitals, U_int=U, J_hund=J)
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L = LocalProblem(spin_names, orb_names, orb_hybridized, h_loc_type="density", U=Umat, Uprime=Upmat, H_dump="srvo3_Gloc_H.txt" )
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S = Solver(beta=beta, gf_struct=L.gf_struct)
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S = Solver(beta=beta, gf_struct=set_operator_structure(spin_names,orb_names,orb_hybridized))
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SK.put_Sigma([S.Sigma_iw])
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Gloc=SK.extract_G_loc()
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