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Replace h_loc -> h_int

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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 # Construct U matrix for density-density calculations
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_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) S = Solver(beta=beta, gf_struct=gf_struct)
if previous_present: if previous_present:
@ -98,7 +98,7 @@ for iteration_number in range(1,loops+1):
S.G0_iw << mpi.bcast(S.G0_iw) S.G0_iw << mpi.bcast(S.G0_iw)
# Solve the impurity problem: # Solve the impurity problem:
S.solve(h_loc=h_loc, **p) S.solve(h_int=h_int, **p)
# Solved. Now do post-processing: # Solved. Now do post-processing:
mpi.report("Total charge of impurity problem : %.6f"%S.G_iw.total_density()) 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.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.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 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 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 # Construct U matrix for density-density calculations
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_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) 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 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) S.G0_iw << mpi.bcast(S.G0_iw)
# Solve the impurity problem: # Solve the impurity problem:
S.solve(h_loc=h_loc, **p) S.solve(h_int=h_int, **p)
# Solved. Now do post-processing: # Solved. Now do post-processing:
mpi.report("Total charge of impurity problem : %.6f"%S.G_iw.total_density()) mpi.report("Total charge of impurity problem : %.6f"%S.G_iw.total_density())