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[doc] Correct typos in guide
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@ -10,7 +10,7 @@ A hack solution is as follows:
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1) `x lapw1 -band`
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2) edit in2 file: replace 'TOT' with 'QTL', 'TETRA' with 'ROOT'
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3) `x lapw2 -almd -band`
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4) `dmftproj -band` (add the fermi energy to file, it can be found by running `grep :FER *.scf`)
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4) `dmftproj -band` (add the Fermi energy to file, it can be found by running `grep :FER *.scf`)
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How do I plot the output of `spaghettis`?
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-----------------------------------------
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@ -31,7 +31,7 @@ However, we are working on reading directly the `case.mommat2` file.
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No module named pytriqs.*** error when running a script
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-------------------------------------------------------
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Make sure that have propaly build, tested and installed TRIQS and DFTTools
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Make sure that have properly build, tested and installed TRIQS and DFTTools
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using, make, make test and make install. Additionally, you should always
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use pytriqs to call your scripts, e.g. pytriqs yourscript.py
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@ -15,7 +15,7 @@ Interface with Wien2k
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We assume that the user has obtained a self-consistent solution of the
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Kohn-Sham equations. We further have to require that the user is
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familiar with the main inout/output files of Wien2k, and how to run
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familiar with the main in/output files of Wien2k, and how to run
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the DFT code.
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Conversion for the DMFT self-consistency cycle
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@ -31,7 +31,7 @@ We note that any other flag for lapw2, such as -c or -so (for
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spin-orbit coupling) has to be added also to this line. This creates
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some files that we need for the Wannier orbital construction.
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The orbital construction itself is done by the fortran program
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The orbital construction itself is done by the Fortran program
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:program:`dmftproj`. For an extensive manual to this program see
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:download:`TutorialDmftproj.pdf <images_scripts/TutorialDmftproj.pdf>`.
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Here we will only describe only the basic steps.
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@ -79,7 +79,7 @@ following 3 to 5 lines:
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These lines have to be repeated for each inequivalent atom.
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The last line gives the energy window, relativ to the Fermi energy,
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The last line gives the energy window, relative to the Fermi energy,
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that is used for the projective Wannier functions. Note that, in
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accordance with Wien2k, we give energies in Rydberg units!
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@ -207,7 +207,7 @@ The lines of this header define
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2 3. Thiw would mean, 2 irreps (eg and t2g), of dimension 2 and 3,
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resp.
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After these header lines, the file has to contain the hamiltonian
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After these header lines, the file has to contain the Hamiltonian
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matrix in orbital space. The standard convention is that you give for
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each
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:math:`\mathbf{k}`-point first the matrix of the real part, then the
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@ -56,10 +56,10 @@ We need also the correlation energy, which we evaluate by the Migdal formula::
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correnerg = 0.5 * (S.G_iw * S.Sigma_iw).total_density()
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Other ways of calculating the correlation energy are possible, for
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instance a direct measurment of the expectation value of the
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interacting hamiltonian. However, the Migdal formula works always,
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instance a direct measurement of the expectation value of the
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interacting Hamiltonian. However, the Migdal formula works always,
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independent of the solver that is used to solve the impurity problem.
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From this value, we substract the double counting energy::
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From this value, we subtract the double counting energy::
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correnerg -= SK.dc_energ[0]
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@ -104,13 +104,13 @@ number of nodes to be used:
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In that case, you will run on 64 computing cores. As standard setting,
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we use `mpirun` as the proper MPI execution statement. If you happen
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to have a differnet, non-standard MPI setup, you have to give the
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to have a different, non-standard MPI setup, you have to give the
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proper MPI execution statement, in the `run_lapw` script (see the
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corresponding :program:`Wien2k` documentation).
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In many cases it is advisable to start from a converged one-shot
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calculation. For practical purposes, you keep the number of DMFT loops
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within one DFT cycle low, or even to `loops=1`. If you encouter
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within one DFT cycle low, or even to `loops=1`. If you encounter
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unstable convergence, you have to adjust the parameters such as
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the number of DMFT loops, or some mixing of the self energy to improve
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the convergence.
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@ -107,7 +107,7 @@ execution. For the convenience of the user, we provide also two
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working python scripts in this documentation. One for a calculation
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using Kanamori definitions (:download:`dft_dmft_cthyb.py
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<images_scripts/dft_dmft_cthyb.py>`) and one with a
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rotational-invariant Slater interaction hamiltonian (:download:`dft_dmft_cthyb_slater.py
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rotational-invariant Slater interaction Hamiltonian (:download:`dft_dmft_cthyb_slater.py
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<images_scripts/dft_dmft_cthyb.py>`). The user has to adapt these
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scripts to his own needs.
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@ -165,7 +165,7 @@ from scratch::
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previous_present = mpi.bcast(previous_present)
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You can see in this code snipet, that all results of this calculation
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You can see in this code snippet, that all results of this calculation
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will be stored in a separate subgroup in the hdf5 file, called
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`dmft_output`. Removing this subgroup allows you to reset your
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calculation to the starting point easily.
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@ -178,7 +178,7 @@ The next step is to initialise the :class:`Solver <pytriqs.applications.impurit
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of two steps
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#. Calculating the multi-band interaction matrix, and setting up the
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interaction hamiltonian
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interaction Hamiltonian
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#. Setting up the solver class
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The first step is done using methods of
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@ -199,13 +199,13 @@ other choices (Slater interaction matrix for instance), and other
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parameters, we refer to the reference manual
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of the :ref:`TRIQS <triqslibs:welcome>` library.
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Next, we construct the hamiltonian and the solver::
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Next, we construct the Hamiltonian and the solver::
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h_int = h_int_density(spin_names, orb_names, map_operator_structure=SK.sumk_to_solver[0], U=Umat, Uprime=Upmat)
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S = Solver(beta=beta, gf_struct=gf_struct)
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As you see, we take only density-density interactions into
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account. Other choices for the hamiltonian are
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account. Other choices for the Hamiltonian are
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* h_int_kanamori
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* h_int_slater
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@ -73,7 +73,7 @@ This program produces the following files:
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* :file:`Ce-gamma.ctqmcout` and :file:`Ce-gamma.symqmc` containing projector operators and symmetry operations for orthonormalized Wannier orbitals, respectively.
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* :file:`Ce-gamma.parproj` and :file:`Ce-gamma.sympar` containing projector operators and symmetry operations for uncorrelated states, respectively. These files are needed for projected density-of-states or spectral-function calculations.
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* :file:`Ce-gamma.oubwin` needed for the charge desity recalculation in the case of fully self-consistent DFT+DMFT run (see below).
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* :file:`Ce-gamma.oubwin` needed for the charge density recalculation in the case of fully self-consistent DFT+DMFT run (see below).
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Now we have all necessary input from :program:`Wien2k` for running DMFT calculations.
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@ -101,9 +101,9 @@ The Hubbard-I initialization `Solver` has also optional parameters one may use:
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* `n_msb`: the number of Matsubara frequencies used. The default is `n_msb=1025`.
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* `use_spin_orbit`: if set 'True' the solver is run with spin-orbit coupling included. To perform actual DFT+DMFT calculations with spin-orbit one should also run :program:`Wien2k` and :program:`dmftproj` in spin-polarized mode and with spin-orbit included. By default, `use_spin_orbit=False`.
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* `Nmoments`: the number of moments used to describe high-ferquency tails of the Hubbard-I Green's function and self-energy. By default `Nmoments = 5`
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* `Nmoments`: the number of moments used to describe high-frequency tails of the Hubbard-I Green's function and self-energy. By default `Nmoments = 5`
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The `Solver.solve(U_int, J_hund)` statement has two necessary parameters, the Hubbard U parameter `U_int` and Hund's rule coupling `J_hund`. Notice that the solver constructs the full 4-index `U`-matrix by default, and the `U_int` parameter is in fact the Slatter `F0` integral. Other optional parameters are:
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The `Solver.solve(U_int, J_hund)` statement has two necessary parameters, the Hubbard U parameter `U_int` and Hund's rule coupling `J_hund`. Notice that the solver constructs the full 4-index `U`-matrix by default, and the `U_int` parameter is in fact the Slater `F0` integral. Other optional parameters are:
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* `T`: matrix that transforms the interaction matrix from complex spherical harmonics to a symmetry adapted basis. By default, the complex spherical harmonics basis is used and `T=None`.
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* `verbosity`: tunes output from the solver. If `verbosity=0` only basic information is printed, if `verbosity=1` the ground state atomic occupancy and its energy are printed, if `verbosity=2` additional information is printed for all occupancies that were diagonalized. By default, `verbosity=0`.
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