mirror of
https://github.com/triqs/dft_tools
synced 2024-06-26 15:12:18 +02:00
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
|
|||
from sumk_lda_tools import SumkLDATools
|
||||
from U_matrix import *
|
||||
from converters import *
|
||||
from hamiltonians import *
|
||||
|
||||
__all__=['SumkLDA','Symmetry','SumkLDATools','Wien2kConverter','HkConverter',
|
||||
'U_J_to_radial_integrals', 'U_matrix', 'U_matrix_kanamori',
|
||||
'angular_matrix_element', 'clebsch_gordan', 'cubic_names', 'eg_submatrix',
|
||||
'reduce_4index_to_2index', 'spherical_to_cubic', 't2g_submatrix',
|
||||
'three_j_symbol', 'transform_U_matrix',
|
||||
'h_loc_slater','h_loc_kanamori','h_loc_density','get_mkind']
|
||||
'three_j_symbol', 'transform_U_matrix']
|
||||
|
|
|
|||
|
|
@ -1,127 +0,0 @@
|
|||
from pytriqs.operators.operators2 import *
|
||||
from itertools import product
|
||||
|
||||
# Define commonly-used Hamiltonians here: Slater, Kanamori, density-density
|
||||
|
||||
def h_loc_slater(spin_names,orb_names,orb_hyb,U_matrix,H_dump=None):
|
||||
|
||||
if H_dump:
|
||||
H_dump_file = open(H_dump,'w')
|
||||
H = Operator()
|
||||
mkind = get_mkind(orb_hyb)
|
||||
for s1, s2 in product(spin_names,spin_names):
|
||||
for a1, a2, a3, a4 in product(orb_names,orb_names,orb_names,orb_names):
|
||||
U_val = U_matrix[orb_names.index(a1),orb_names.index(a2),orb_names.index(a3),orb_names.index(a4)]
|
||||
if abs(U_val.imag) > 1e-10:
|
||||
raise RuntimeError("Matrix elements of U are not real. Are you using a cubic basis?")
|
||||
|
||||
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))
|
||||
H += H_term
|
||||
|
||||
# Dump terms of H
|
||||
if H_dump and not H_term.is_zero():
|
||||
H_dump_file.write(mkind(s1,a1)[0] + '\t')
|
||||
H_dump_file.write(mkind(s2,a2)[0] + '\t')
|
||||
H_dump_file.write(mkind(s2,a3)[0] + '\t')
|
||||
H_dump_file.write(mkind(s1,a4)[0] + '\t')
|
||||
H_dump_file.write(str(U_val.real) + '\n')
|
||||
|
||||
return H
|
||||
|
||||
def h_loc_kanamori(spin_names,orb_names,orb_hyb,U,Uprime,J_hund,H_dump=None):
|
||||
|
||||
if H_dump:
|
||||
H_dump_file = open(H_dump,'w')
|
||||
H = Operator()
|
||||
mkind = get_mkind(orb_hyb)
|
||||
|
||||
# density terms:
|
||||
for s1, s2 in product(spin_names,spin_names):
|
||||
for a1, a2 in product(orb_names,orb_names):
|
||||
if (s1==s2):
|
||||
U_val = U[orb_names.index(a1),orb_names.index(a2)]
|
||||
else:
|
||||
U_val = Uprime[orb_names.index(a1),orb_names.index(a2)]
|
||||
|
||||
H_term = 0.5 * U_val * n(*mkind(s1,a1)) * n(*mkind(s2,a2))
|
||||
H += H_term
|
||||
|
||||
# Dump terms of H
|
||||
if H_dump and not H_term.is_zero():
|
||||
H_dump_file.write("Density-density terms" + '\n')
|
||||
H_dump_file.write(mkind(s1,a1)[0] + '\t')
|
||||
H_dump_file.write(mkind(s2,a2)[0] + '\t')
|
||||
H_dump_file.write(str(U_val) + '\n')
|
||||
|
||||
# spin-flip terms:
|
||||
for s1, s2 in product(spin_names,spin_names):
|
||||
if (s1==s2):
|
||||
continue
|
||||
for a1, a2 in product(orb_names,orb_names):
|
||||
if (a1==a2):
|
||||
continue
|
||||
H_term = -0.5 * J_hund * c_dag(*mkind(s1,a1)) * c(*mkind(s2,a1)) * c_dag(*mkind(s2,a2)) * c(*mkind(s1,a2))
|
||||
H += H_term
|
||||
|
||||
# Dump terms of H
|
||||
if H_dump and not H_term.is_zero():
|
||||
H_dump_file.write("Spin-flip terms" + '\n')
|
||||
H_dump_file.write(mkind(s1,a1)[0] + '\t')
|
||||
H_dump_file.write(mkind(s2,a2)[0] + '\t')
|
||||
H_dump_file.write(mkind(s2,a3)[0] + '\t')
|
||||
H_dump_file.write(mkind(s1,a4)[0] + '\t')
|
||||
H_dump_file.write(str(-J_hund) + '\n')
|
||||
|
||||
# pair-hopping terms:
|
||||
for s1, s2 in product(spin_names,spin_names):
|
||||
if (s1==s2):
|
||||
continue
|
||||
for a1, a2 in product(orb_names,orb_names):
|
||||
if (a1==a2):
|
||||
continue
|
||||
H_term = 0.5 * J_hund * c_dag(*mkind(s1,a1)) * c_dag(*mkind(s2,a1)) * c(*mkind(s2,a2)) * c(*mkind(s1,a2))
|
||||
H += H_term
|
||||
|
||||
# Dump terms of H
|
||||
if H_dump and not H_term.is_zero():
|
||||
H_dump_file.write("Pair-hopping terms" + '\n')
|
||||
H_dump_file.write(mkind(s1,a1)[0] + '\t')
|
||||
H_dump_file.write(mkind(s2,a2)[0] + '\t')
|
||||
H_dump_file.write(mkind(s2,a3)[0] + '\t')
|
||||
H_dump_file.write(mkind(s1,a4)[0] + '\t')
|
||||
H_dump_file.write(str(-J_hund) + '\n')
|
||||
|
||||
return H
|
||||
|
||||
def h_loc_density(spin_names,orb_names,orb_hyb,U,Uprime,H_dump=None):
|
||||
|
||||
if H_dump:
|
||||
H_dump_file = open(H_dump,'w')
|
||||
H = Operator()
|
||||
mkind = get_mkind(orb_hyb)
|
||||
for s1, s2 in product(spin_names,spin_names):
|
||||
for a1, a2 in product(orb_names,orb_names):
|
||||
if (s1==s2):
|
||||
U_val = U[orb_names.index(a1),orb_names.index(a2)]
|
||||
else:
|
||||
U_val = Uprime[orb_names.index(a1),orb_names.index(a2)]
|
||||
|
||||
H_term = 0.5 * U_val * n(*mkind(s1,a1)) * n(*mkind(s2,a2))
|
||||
H += H_term
|
||||
|
||||
# Dump terms of H
|
||||
if H_dump and not H_term.is_zero():
|
||||
H_dump_file.write(mkind(s1,a1)[0] + '\t')
|
||||
H_dump_file.write(mkind(s2,a2)[0] + '\t')
|
||||
H_dump_file.write(str(U_val) + '\n')
|
||||
|
||||
return H
|
||||
|
||||
# Set function to make index for GF blocks given spin sn and orbital name on
|
||||
def get_mkind(orb_hyb):
|
||||
if orb_hyb:
|
||||
mkind = lambda sn, on: (sn, on)
|
||||
else:
|
||||
mkind = lambda sn, on: (sn+'_'+on, 0)
|
||||
|
||||
return mkind
|
||||
|
|
@ -1,41 +0,0 @@
|
|||
from itertools import product
|
||||
from hamiltonians import *
|
||||
|
||||
class LocalProblem():
|
||||
|
||||
def __init__(self,spin_names,orb_names,orb_hyb,h_loc_type,**h_loc_params):
|
||||
|
||||
self.spin_names = spin_names
|
||||
self.orb_names = orb_names
|
||||
self.orb_hyb = orb_hyb
|
||||
self.h_loc_type = h_loc_type
|
||||
self.h_loc_params = h_loc_params
|
||||
|
||||
self.gf_struct = self.get_gf_struct()
|
||||
self.h_loc = self.get_h_loc()
|
||||
|
||||
# Set block structure of GF
|
||||
def get_gf_struct(self):
|
||||
gf_struct = {}
|
||||
if self.orb_hyb: # outer blocks are spin blocks
|
||||
for sn in self.spin_names:
|
||||
gf_struct[sn] = [int(i) for i in self.orb_names]
|
||||
else: # outer blocks are spin-orbital blocks
|
||||
for sn, an in product(self.spin_names,self.orb_names):
|
||||
gf_struct[sn+'_'+an] = [0]
|
||||
|
||||
return gf_struct
|
||||
|
||||
# Pick desired Hamiltonian
|
||||
def get_h_loc(self):
|
||||
|
||||
if self.h_loc_type == "slater":
|
||||
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
|
||||
elif self.h_loc_type == "kanamori":
|
||||
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
|
||||
elif self.h_loc_type == "density":
|
||||
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
|
||||
elif self.h_loc_type == "other":
|
||||
return self.h_loc_params["h_loc"] # user provides h_loc with argument h_loc
|
||||
else:
|
||||
raise RuntimeError("Hamiltonian type not implemented.")
|
||||
|
|
@ -22,13 +22,10 @@
|
|||
from pytriqs.archive import *
|
||||
from pytriqs.applications.dft.sumk_lda import *
|
||||
from pytriqs.applications.dft.converters.wien2k_converter import *
|
||||
from pytriqs.applications.dft.solver_multiband import *
|
||||
from pytriqs.applications.dft.U_matrix import *
|
||||
from pytriqs.applications.impurity_solvers.cthyb import *
|
||||
from pytriqs.operators.hamiltonians import set_operator_structure
|
||||
|
||||
# Basic input parameters
|
||||
U = 4.0
|
||||
J = 0.6
|
||||
beta = 40
|
||||
|
||||
# Init the SumK class
|
||||
|
|
@ -40,11 +37,7 @@ spin_names = ["up","down"]
|
|||
orb_names = ["%s"%i for i in range(num_orbitals)]
|
||||
orb_hybridized = False
|
||||
|
||||
# Construct U matrix for density-density calculations
|
||||
Umat, Upmat = U_matrix_kanamori(n_orb=num_orbitals, U_int=U, J_hund=J)
|
||||
|
||||
L = LocalProblem(spin_names, orb_names, orb_hybridized, h_loc_type="density", U=Umat, Uprime=Upmat, H_dump="srvo3_Gloc_H.txt" )
|
||||
S = Solver(beta=beta, gf_struct=L.gf_struct)
|
||||
S = Solver(beta=beta, gf_struct=set_operator_structure(spin_names,orb_names,orb_hybridized))
|
||||
|
||||
SK.put_Sigma([S.Sigma_iw])
|
||||
Gloc=SK.extract_G_loc()
|
||||
|
|
|
|||
Loading…
Reference in New Issue
Block a user