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[doc] Correct typos in guide

This commit is contained in:
Manuel Zingl 2016-02-10 09:36:33 +01:00
parent 9e1ebfe5e0
commit f586c98508
5 changed files with 19 additions and 19 deletions

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@ -10,7 +10,7 @@ A hack solution is as follows:
1) `x lapw1 -band`
2) edit in2 file: replace 'TOT' with 'QTL', 'TETRA' with 'ROOT'
3) `x lapw2 -almd -band`
4) `dmftproj -band` (add the fermi energy to file, it can be found by running `grep :FER *.scf`)
4) `dmftproj -band` (add the Fermi energy to file, it can be found by running `grep :FER *.scf`)
How do I plot the output of `spaghettis`?
-----------------------------------------
@ -31,7 +31,7 @@ However, we are working on reading directly the `case.mommat2` file.
No module named pytriqs.*** error when running a script
-------------------------------------------------------
Make sure that have propaly build, tested and installed TRIQS and DFTTools
Make sure that have properly build, tested and installed TRIQS and DFTTools
using, make, make test and make install. Additionally, you should always
use pytriqs to call your scripts, e.g. pytriqs yourscript.py

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@ -15,7 +15,7 @@ Interface with Wien2k
We assume that the user has obtained a self-consistent solution of the
Kohn-Sham equations. We further have to require that the user is
familiar with the main inout/output files of Wien2k, and how to run
familiar with the main in/output files of Wien2k, and how to run
the DFT code.
Conversion for the DMFT self-consistency cycle
@ -31,7 +31,7 @@ We note that any other flag for lapw2, such as -c or -so (for
spin-orbit coupling) has to be added also to this line. This creates
some files that we need for the Wannier orbital construction.
The orbital construction itself is done by the fortran program
The orbital construction itself is done by the Fortran program
:program:`dmftproj`. For an extensive manual to this program see
:download:`TutorialDmftproj.pdf <images_scripts/TutorialDmftproj.pdf>`.
Here we will only describe only the basic steps.
@ -79,7 +79,7 @@ following 3 to 5 lines:
These lines have to be repeated for each inequivalent atom.
The last line gives the energy window, relativ to the Fermi energy,
The last line gives the energy window, relative to the Fermi energy,
that is used for the projective Wannier functions. Note that, in
accordance with Wien2k, we give energies in Rydberg units!
@ -207,7 +207,7 @@ The lines of this header define
2 3. Thiw would mean, 2 irreps (eg and t2g), of dimension 2 and 3,
resp.
After these header lines, the file has to contain the hamiltonian
After these header lines, the file has to contain the Hamiltonian
matrix in orbital space. The standard convention is that you give for
each
: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::
correnerg = 0.5 * (S.G_iw * S.Sigma_iw).total_density()
Other ways of calculating the correlation energy are possible, for
instance a direct measurment of the expectation value of the
interacting hamiltonian. However, the Migdal formula works always,
instance a direct measurement of the expectation value of the
interacting Hamiltonian. However, the Migdal formula works always,
independent of the solver that is used to solve the impurity problem.
From this value, we substract the double counting energy::
From this value, we subtract the double counting energy::
correnerg -= SK.dc_energ[0]
@ -104,13 +104,13 @@ number of nodes to be used:
In that case, you will run on 64 computing cores. As standard setting,
we use `mpirun` as the proper MPI execution statement. If you happen
to have a differnet, non-standard MPI setup, you have to give the
to have a different, non-standard MPI setup, you have to give the
proper MPI execution statement, in the `run_lapw` script (see the
corresponding :program:`Wien2k` documentation).
In many cases it is advisable to start from a converged one-shot
calculation. For practical purposes, you keep the number of DMFT loops
within one DFT cycle low, or even to `loops=1`. If you encouter
within one DFT cycle low, or even to `loops=1`. If you encounter
unstable convergence, you have to adjust the parameters such as
the number of DMFT loops, or some mixing of the self energy to improve
the convergence.

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@ -107,7 +107,7 @@ execution. For the convenience of the user, we provide also two
working python scripts in this documentation. One for a calculation
using Kanamori definitions (:download:`dft_dmft_cthyb.py
<images_scripts/dft_dmft_cthyb.py>`) and one with a
rotational-invariant Slater interaction hamiltonian (:download:`dft_dmft_cthyb_slater.py
rotational-invariant Slater interaction Hamiltonian (:download:`dft_dmft_cthyb_slater.py
<images_scripts/dft_dmft_cthyb.py>`). The user has to adapt these
scripts to his own needs.
@ -165,7 +165,7 @@ from scratch::
previous_present = mpi.bcast(previous_present)
You can see in this code snipet, that all results of this calculation
You can see in this code snippet, that all results of this calculation
will be stored in a separate subgroup in the hdf5 file, called
`dmft_output`. Removing this subgroup allows you to reset your
calculation to the starting point easily.
@ -178,7 +178,7 @@ The next step is to initialise the :class:`Solver <pytriqs.applications.impurit
of two steps
#. Calculating the multi-band interaction matrix, and setting up the
interaction hamiltonian
interaction Hamiltonian
#. Setting up the solver class
The first step is done using methods of
@ -199,13 +199,13 @@ other choices (Slater interaction matrix for instance), and other
parameters, we refer to the reference manual
of the :ref:`TRIQS <triqslibs:welcome>` library.
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)
S = Solver(beta=beta, gf_struct=gf_struct)
As you see, we take only density-density interactions into
account. Other choices for the hamiltonian are
account. Other choices for the Hamiltonian are
* h_int_kanamori
* h_int_slater

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@ -73,7 +73,7 @@ This program produces the following files:
* :file:`Ce-gamma.ctqmcout` and :file:`Ce-gamma.symqmc` containing projector operators and symmetry operations for orthonormalized Wannier orbitals, respectively.
* :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.
* :file:`Ce-gamma.oubwin` needed for the charge desity recalculation in the case of fully self-consistent DFT+DMFT run (see below).
* :file:`Ce-gamma.oubwin` needed for the charge density recalculation in the case of fully self-consistent DFT+DMFT run (see below).
Now we have all necessary input from :program:`Wien2k` for running DMFT calculations.
@ -101,9 +101,9 @@ The Hubbard-I initialization `Solver` has also optional parameters one may use:
* `n_msb`: the number of Matsubara frequencies used. The default is `n_msb=1025`.
* `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`.
* `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`
* `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`
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:
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:
* `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`.
* `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`.