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[doc] Make doc around .indmftpr clear (issue #122)
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@ -26,21 +26,20 @@ The orbital construction itself is done by the Fortran program
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:download:`TutorialDmftproj.pdf <images_scripts/TutorialDmftproj.pdf>`.
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Here we will only describe the basic steps.
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Let us take the compound SrVO3, a commonly used
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example for DFT+DMFT calculations. The input file for
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:program:`dmftproj` looks like
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In the following, we use SrVO3 as an example to explain the
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input file :file:`case.indmftpr` for :program:`dmftproj`.
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A full tutorial on SrVO3 is available in the :ref:`SrVO3 tutorial <SrVO3>`.
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.. literalinclude:: images_scripts/SrVO3.indmftpr
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.. literalinclude:: ../tutorials/images_scripts/SrVO3.indmftpr
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The first three lines give the number of inequivalent sites, their
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multiplicity (to be in accordance with the Wien2k *struct* file) and
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the maximum orbital quantum number :math:`l_{max}`. In our case our
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struct file contains the atoms in the order Sr, V, O.
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Next we have to
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specify for each of the inequivalent sites, whether we want to treat
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their orbitals as correlated or not. This information is given by the
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following 3 to 5 lines:
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Next we have to specify for each of the inequivalent sites, whether
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we want to treat their orbitals as correlated or not. This information
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is given by the following 3 to 5 lines:
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#. We specify which basis set is used (complex or cubic
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harmonics).
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@ -73,7 +72,7 @@ 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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After setting up this input file, you run:
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After setting up the :file:`case.indmftpr` input file, you run:
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`dmftproj`
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@ -102,10 +101,9 @@ use the python module :class:`Wien2kConverter <dft.converters.wien2k_converter.W
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The only necessary parameter to this construction is the parameter `filename`.
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It has to be the root of the files produces by dmftproj. For our
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example, the :program:`Wien2k` naming convention is that all files are
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called the same, for instance
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:file:`SrVO3.*`, so you would give `filename = "SrVO3"`. The constructor opens
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an hdf5 archive, named :file:`case.h5`, where all the data is
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example, the :program:`Wien2k` naming convention is that all files have the
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same name, but different extensions, :file:`case.*`. The constructor opens
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an hdf5 archive, named :file:`case.h5`, where all relevant data will be
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stored. For other parameters of the constructor please visit the
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:ref:`refconverters` section of the reference manual.
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@ -116,8 +114,7 @@ text files to the hdf5 archive by::
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This reads all the data, and stores it in the file :file:`case.h5`.
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In this step, the files :file:`case.ctqmcout` and
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:file:`case.symqmc`
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have to be present in the working directory.
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:file:`case.symqmc` have to be present in the working directory.
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After this step, all the necessary information for the DMFT loop is
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stored in the hdf5 archive, where the string variable
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@ -1,17 +0,0 @@
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3 ! Nsort
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1 1 3 ! Mult(Nsort)
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3 ! lmax
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complex ! choice of angular harmonics
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1 0 0 0 ! l included for each sort
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0 0 0 0 ! If split into ireps, gives number of ireps. for a given orbital (otherwise 0)
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cubic ! choice of angular harmonics
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1 1 2 0 ! l included for each sort
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0 0 2 0 ! If split into ireps, gives number of ireps. for a given orbital (otherwise 0)
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01 !
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0 ! SO flag
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complex ! choice of angular harmonics
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1 1 0 0 ! l included for each sort
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0 0 0 0 ! If split into ireps, gives number of ireps. for a given orbital (otherwise 0)
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-0.11 0.14
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@ -12,4 +12,4 @@ cubic ! choice of angular harmonics
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complex ! choice of angular harmonics
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1 1 0 0 ! l included for each sort
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0 0 0 0 ! If split into ireps, gives number of ireps. for a given orbital (otherwise 0)
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-0.11 0.14
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-0.11 0.14
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@ -35,20 +35,24 @@ This is setting up a non-magnetic calculation, using the LDA and 5000 k-points i
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Wannier orbitals
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----------------
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As a next step, we calculate localised orbitals for the t2g orbitals. We use the same input file for :program:`dmftproj` as it was used in the :ref:`documentation`:
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As a next step, we calculate localised orbitals for the t2g orbitals with :program:`dmftproj`.
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We create the following input file, :file:`SrVO3.indmftpr`
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.. literalinclude:: images_scripts/SrVO3.indmftpr
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To prepare the input data for :program:`dmftproj` we execute lapw2 with the `-almd` option ::
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Details on this input file and how to use :program:`dmftproj` are described :ref:`here <convWien2k>`.
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To prepare the input data for :program:`dmftproj` we first execute lapw2 with the `-almd` option ::
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x lapw2 -almd
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Then :program:`dmftproj` is executed in its default mode (i.e. without spin-polarization or spin-orbit included) ::
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Then :program:`dmftproj` is executed in its default mode (i.e. without spin-polarization or spin-orbit included) ::
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dmftproj
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This program produces the necessary files for the conversion to the hdf5 file structure. This is done using
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the python module :class:`Wien2kConverter <dft.converters.wien2k_converter.Wien2kConverter>`. A simple python script that initialises the converter is::
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the python module :class:`Wien2kConverter <dft.converters.wien2k_converter.Wien2kConverter>`.
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A simple python script that initialises the converter is::
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from triqs_dft_tools.converters.wien2k_converter import *
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Converter = Wien2kConverter(filename = "SrVO3")
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