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131 lines
7.7 KiB
ReStructuredText
131 lines
7.7 KiB
ReStructuredText
.. index:: LDA+DMFT calculation
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.. _LDADMFTmain:
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The LDA+DMFT calculation
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========================
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After having set up the hdf5 arxive, we can now do our LDA+DMFT calculation. It consists of
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initialisation steps, and the actual DMFT self consistency loop.
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.. index:: initialisation of LDA+DMFT
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Initialisation of the calculation
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---------------------------------
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Before doing the calculation, we have to intialize all the objects that we will need. The first thing is the
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:class:`SumkLDA` class. It contains all basic routines that are necessary to perform a summation in k-space
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to get the local quantities used in DMFT. It is initialized by::
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from pytriqs.applications.dft.sumk_lda import *
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SK = SumkLDA(hdf_file = filename)
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The only necessary parameter is the filename of the hdf5 archive. In addition, there are some optional parameters:
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* `mu`: The chemical potential at initialization. This value is only used, if there is no other value found in the hdf5 arxive. Standard is 0.0
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* `h_field`: External magnetic field, standard is 0.0
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* `use_lda_blocks`: If true, the structure of the density matrix is analysed at initialisation, and non-zero matrix elements
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are identified. The DMFT calculation is then restricted to these matrix elements, yielding a more efficient solution of the
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local interaction problem. Also degeneracies in orbital and spin space are recognised, and stored for later use. Standard value is `False`.
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* `lda_data`, `symm_corr_data`, `par_proj_data`, `symm_par_data`, `bands_data`: These string variables define the subgroups in the hdf5 arxive,
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where the corresponding information is stored. The standard values are consistent with the standard values in :ref:`interfacetowien`.
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At initialisation, the necessary data is read from the hdf5 file. If we restart a calculation from a previous one, also the information on
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the degenerate shells, the block structure of the density matrix, the chemical potential, and double counting correction are read.
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.. index:: Multiband solver
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Setting up the Multi-Band Solver
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--------------------------------
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There is a module that helps setting up the multiband CTQMC solver. It is loaded and initialized by::
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from pytriqs.applications.dft.solver_multiband import *
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S = SolverMultiBand(beta, n_orb, gf_struct = SK.gf_struct_solver[0], map=SK.map[0])
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The necessary parameters are the inverse temperature `beta`, the Coulomb interaction `U_interact`, the Hund's rule coupling `J_hund`,
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and the number of orbitals `n_orb`. There are again several optional parameters that allow to modify the local Hamiltonian to
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specific needs. They are:
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* `gf_struct`: Contains the block structure of the local density matrix. Has to be given in the format as calculated by :class:`SumkLDA`.
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* `map`: If `gf_struct` is given as parameter, also `map` has to be given. This is the mapping from the block structure to a general
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up/down structure.
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The solver method is called later by this statement::
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S.solve(U_interact,J_hund,use_spinflip=False,use_matrix=True,
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l=2,T=None, dim_reps=None, irep=None, deg_orbs=[],n_cycles =10000,
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length_cycle=200,n_warmup_cycles=1000)
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The parameters for the Coulomb interaction `U_interact` and the Hunds coupling `J_hund` are necessary parameters. The rest are optional parameters, for which default values are set.
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They denerally should be reset for a given problem. Their meaning is as follows:
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* `use_matrix`: If `True`, the interaction matrix is calculated from Slater integrals, which are calculated from `U_interact` and
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`J_hund`. Otherwise, a Kanamori representation is used. Attention: We define the intraorbital interaction as
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`U_interact+2J_hund`, the interorbital interaction for opposite spins as `U_interact`, and interorbital for equal spins as
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`U_interact-J_hund`!
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* `T`: A matrix that transforms the interaction matrix from spherical harmonics, to a symmetry adapted basis. Only effective, if
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`use_matrix=True`.
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* `l`: Orbital quantum number. Again, only effective for Slater parametrisation.
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* `deg_orbs`: A list that gives the degeneracies of the orbitals. It is used to set up a global move of the CTQMC solver.
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* `use_spinflip`: If `True`, the full rotationally-invariant interaction is used. Otherwise, only density-density terms are
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kept in the local Hamiltonian.
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* `dim_reps`: If only a subset of the full d-shell is used a correlated orbtials, one can specify here the dimensions of all the subspaces
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of the d-shell, i.e. t2g and eg. Only effective for Slater parametrisation.
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* `irep`: The index in the list `dim_reps` of the subset that is used. Only effective for Slater parametrisation.
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* `n_cycles`: Number of CTQMC cycles (a sequence of moves followed by a measurement) per core. The default value of 10000 is the minimum, and generally should be incresed
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* `length_cycle`: Number of CTQMC moves per one cycle
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* `n_warmup_cycles`: Number of initial CTQMC cycles before measurements start. Usually of order of 10000, sometimes needs to be increased significantly.
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Most of above parameters can be taken directly from the :class:`SumkLDA` class, without defining them by hand. We will see a specific example
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at the end of this tutorial.
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.. index:: LDA+DMFT loop, one-shot calculation
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Doing the DMFT loop
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-------------------
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Having initialised the SumK class and the Solver, we can proceed with the DMFT loop itself. As explained in the tutorial, we have to
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set up the loop over DMFT iterations and the self-consistency condition::
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n_loops = 5
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for iteration_number in range(n_loops) : # start the DMFT loop
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SK.put_Sigma(Sigma_imp = [ S.Sigma ]) # Put self energy to the SumK class
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chemical_potential = SK.find_mu() # find the chemical potential for the given density
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S.G <<= SK.extract_G_loc()[0] # extract the local Green function
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S.G0 <<= inverse(S.Sigma + inverse(S.G)) # finally get G0, the input for the Solver
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S.solve(U_interact,J_hund,use_spinflip=False,use_matrix=True, # now solve the impurity problem
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l=2,T=None, dim_reps=None, irep=None, deg_orbs=[],n_cycles =10000,
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length_cycle=200,n_warmup_cycles=1000)
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dm = S.G.density() # density matrix of the impurity problem
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SK.set_dc( dm, U_interact = U, J_hund = J, use_dc_formula = 0) # Set the double counting term
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SK.save() # save everything to the hdf5 arxive
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These basic steps are enough to set up the basic DMFT Loop. For a detailed description of the :class:`SumkLDA` routines,
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see the reference manual. After the self-consistency steps, the solution of the Anderson impurity problem is calculation by CTQMC.
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Different to model calculations, we have to do a few more steps after this, because of the double-counting correction. We first
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calculate the density of the impurity problem. Then, the routine `set_dc` takes as parameters this density matrix, the
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Coulomb interaction, Hund's rule coupling, and the type of double-counting that should be used. Possible values for `use_dc_formula` are:
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* `0`: Full-localised limit
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* `1`: DC formula as given in K. Held, Adv. Phys. 56, 829 (2007).
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* `2`: Around-mean-field
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At the end of the calculation, we can save the Greens function and self energy into a file::
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from pytriqs.archive import HDFArchive
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import pytriqs.utility.mpi as mpi
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if mpi.is_master_node():
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ar = HDFArchive("YourLDADMFTcalculation.h5",'w')
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ar["G"] = S.G
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ar["Sigma"] = S.Sigma
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This is it!
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These are the essential steps to do a one-shot LDA+DMFT calculation. For full charge-self consistent calculations, there are some more things
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to consider, which we will see later on.
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