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Fix #89 Adjustments after recent triqs/cthyb gf_struct typechange

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-Adjust gf_struct keyword argument of CTHyb from dict : str -> indices
to list of pairs: [ [str, indices], ... ] in accordance with
recent cthyb/triqs changes

-Fix set_operator_structure in srvo3_Gloc.py test accordingly

-TODO: Adjust gf_struct appearences throughout dft_tools accordingly
This commit is contained in:
Nils Wentzell 2018-04-30 19:00:08 +02:00
parent 6ef318d4b9
commit 72c7f57110
5 changed files with 6 additions and 6 deletions
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2
dft_dmft_cthyb.py
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@ -57,7 +57,7 @@ gf_struct = SK.gf_struct_solver[0]
Umat, Upmat = U_matrix_kanamori(n_orb=n_orb, U_int=U, J_hund=J) Umat, Upmat = U_matrix_kanamori(n_orb=n_orb, U_int=U, J_hund=J)
# Construct Hamiltonian and solver # Construct Hamiltonian and solver
h_int = h_int_density(spin_names, orb_names, map_operator_structure=SK.sumk_to_solver[0], U=Umat, Uprime=Upmat, H_dump="H.txt") h_int = h_int_density(spin_names, orb_names, map_operator_structure=SK.sumk_to_solver[0], U=Umat, Uprime=Upmat, H_dump="H.txt")
S = Solver(beta=beta, gf_struct=gf_struct) S = Solver(beta=beta, gf_struct=list(gf_struct))
if previous_present: if previous_present:
chemical_potential = 0 chemical_potential = 0

2
doc/guide/SrVO3.rst
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@ -104,7 +104,7 @@ Kanamori definitions of :math:`U` and :math:`J`.
Next, we construct the Hamiltonian and the solver:: Next, we construct the Hamiltonian and the solver::
h_int = h_int_density(spin_names, orb_names, map_operator_structure=SK.sumk_to_solver[0], U=Umat, Uprime=Upmat) h_int = h_int_density(spin_names, orb_names, map_operator_structure=SK.sumk_to_solver[0], U=Umat, Uprime=Upmat)
S = Solver(beta=beta, gf_struct=gf_struct) S = Solver(beta=beta, gf_struct=list(gf_struct))
As you see, we take only density-density interactions into As you see, we take only density-density interactions into
account. Other Hamiltonians with, e.g. with full rotational invariant interactions are: account. Other Hamiltonians with, e.g. with full rotational invariant interactions are:

2
doc/guide/images_scripts/dft_dmft_cthyb.py
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@ -65,7 +65,7 @@ Umat, Upmat = U_matrix_kanamori(n_orb=n_orb, U_int=U, J_hund=J)
# Construct density-density Hamiltonian and solver # Construct density-density Hamiltonian and solver
h_int = h_int_density(spin_names, orb_names, map_operator_structure=SK.sumk_to_solver[0], U=Umat, Uprime=Upmat, H_dump="H.txt") h_int = h_int_density(spin_names, orb_names, map_operator_structure=SK.sumk_to_solver[0], U=Umat, Uprime=Upmat, H_dump="H.txt")
S = Solver(beta=beta, gf_struct=gf_struct) S = Solver(beta=beta, gf_struct=list(gf_struct))
if previous_present: if previous_present:
chemical_potential = 0 chemical_potential = 0

2
doc/guide/images_scripts/dft_dmft_cthyb_slater.py
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@ -66,7 +66,7 @@ Umat = U_matrix(n_orb=n_orb, U_int=U, J_hund=J, basis='cubic',)
# Construct Hamiltonian and solver # Construct Hamiltonian and solver
h_int = h_int_slater(spin_names, orb_names, map_operator_structure=SK.sumk_to_solver[0], U_matrix=Umat) h_int = h_int_slater(spin_names, orb_names, map_operator_structure=SK.sumk_to_solver[0], U_matrix=Umat)
S = Solver(beta=beta, gf_struct=gf_struct) S = Solver(beta=beta, gf_struct=list(gf_struct))
if previous_present: if previous_present:
chemical_potential = 0 chemical_potential = 0

4
test/srvo3_Gloc.py
View File

@ -40,8 +40,8 @@ orb_names = ['%s'%i for i in range(num_orbitals)]
orb_hybridized = False orb_hybridized = False
gf_struct = set_operator_structure(spin_names,orb_names,orb_hybridized) gf_struct = set_operator_structure(spin_names,orb_names,orb_hybridized)
glist = [ GfImFreq(indices=inner,beta=beta) for block,inner in gf_struct.iteritems()] glist = [ GfImFreq(indices=inner,beta=beta) for block,inner in gf_struct]
Sigma_iw = BlockGf(name_list = gf_struct.keys(), block_list = glist, make_copies = False) Sigma_iw = BlockGf(name_list = [block for block,inner in gf_struct], block_list = glist, make_copies = False)
SK.set_Sigma([Sigma_iw]) SK.set_Sigma([Sigma_iw])
Gloc = SK.extract_G_loc() Gloc = SK.extract_G_loc()