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dft_tools
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Replace h_loc -> h_int

This commit is contained in:
Priyanka Seth 2015-06-22 12:37:47 +02:00
parent 86b1461c52
commit cb792604b1
2 changed files with 5 additions and 5 deletions
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4
dft_dmft_cthyb.py
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@ -56,7 +56,7 @@ gf_struct = SK.gf_struct_solver[0]
# Construct U matrix for density-density calculations
Umat, Upmat = U_matrix_kanamori(n_orb=n_orb, U_int=U, J_hund=J)
# Construct Hamiltonian and solver
h_loc = h_loc_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)
if previous_present:
@ -98,7 +98,7 @@ for iteration_number in range(1,loops+1):
S.G0_iw << mpi.bcast(S.G0_iw)
# Solve the impurity problem:
S.solve(h_loc=h_loc, **p)
S.solve(h_int=h_int, **p)
# Solved. Now do post-processing:
mpi.report("Total charge of impurity problem : %.6f"%S.G_iw.total_density())

6
doc/guide/dftdmft_singleshot.rst
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@ -44,7 +44,7 @@ iterations and the self-consistency condition::
S.G_iw << SK.extract_G_loc()[0] # extract the local Green function
S.G0_iw << inverse(S.Sigma_iw + inverse(S.G_iw)) # finally get G0, the input for the Solver
S.solve(h_loc=h_loc, **p) # now solve the impurity problem
S.solve(h_int=h_int, **p) # now solve the impurity problem
dm = S.G_iw.density() # Density matrix of the impurity problem
SK.calc_dc(dm, U_interact=U, J_hund=J, orb=0, use_dc_formula=dc_type) # Set the double counting term
@ -155,7 +155,7 @@ The next step is to initialise the :class:`Solver` class::
# Construct U matrix for density-density calculations
Umat, Upmat = U_matrix_kanamori(n_orb=n_orb, U_int=U, J_hund=J)
# Construct Hamiltonian and solver
h_loc = h_loc_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)
If there are previous runs stored in the hdf5 archive, we can now load the self energy
@ -207,7 +207,7 @@ refinement::
S.G0_iw << mpi.bcast(S.G0_iw)
# Solve the impurity problem:
S.solve(h_loc=h_loc, **p)
S.solve(h_int=h_int, **p)
# Solved. Now do post-processing:
mpi.report("Total charge of impurity problem : %.6f"%S.G_iw.total_density())