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Priyanka Seth 2015-02-06 10:24:58 +01:00
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6
doc/DFTDMFTmain.rst
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@ -5,7 +5,7 @@
The DFT+DMFT calculation The DFT+DMFT calculation
======================== ========================
After having set up the hdf5 arxive, we can now do our DFT+DMFT calculation. It consists of After having set up the hdf5 archive, we can now do our DFT+DMFT calculation. It consists of
initialisation steps, and the actual DMFT self consistency loop. initialisation steps, and the actual DMFT self consistency loop.
.. index:: initialisation of DFT+DMFT .. index:: initialisation of DFT+DMFT
@ -22,12 +22,12 @@ to get the local quantities used in DMFT. It is initialized by::
The only necessary parameter is the filename of the hdf5 archive. In addition, there are some optional parameters: The only necessary parameter is the filename of the hdf5 archive. In addition, there are some optional parameters:
* `mu`: The chemical potential at initialization. This value is only used if no other value is found in the hdf5 arxive. The default value is 0.0. * `mu`: The chemical potential at initialization. This value is only used if no other value is found in the hdf5 archive. The default value is 0.0.
* `h_field`: External magnetic field. The default value is 0.0. * `h_field`: External magnetic field. The default value is 0.0.
* `use_dft_blocks`: If true, the structure of the density matrix is analysed at initialisation, and non-zero matrix elements * `use_dft_blocks`: If true, the structure of the density matrix is analysed at initialisation, and non-zero matrix elements
are identified. The DMFT calculation is then restricted to these matrix elements, yielding a more efficient solution of the are identified. The DMFT calculation is then restricted to these matrix elements, yielding a more efficient solution of the
local interaction problem. Degeneracies in orbital and spin space are also identified and stored for later use. The default value is `False`. local interaction problem. Degeneracies in orbital and spin space are also identified and stored for later use. The default value is `False`.
* `dft_data`, `symmcorr_data`, `parproj_data`, `symmpar_data`, `bands_data`: These string variables define the subgroups in the hdf5 arxive, * `dft_data`, `symmcorr_data`, `parproj_data`, `symmpar_data`, `bands_data`: These string variables define the subgroups in the hdf5 archive,
where the corresponding information is stored. The default values are consistent with those in :ref:`interfacetowien`. where the corresponding information is stored. The default values are consistent with those in :ref:`interfacetowien`.
At initialisation, the necessary data is read from the hdf5 file. If a calculation is restarted based on a previous hdf5 file, information on At initialisation, the necessary data is read from the hdf5 file. If a calculation is restarted based on a previous hdf5 file, information on

2
doc/conf.py.in
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@ -21,7 +21,7 @@ html_theme = 'triqs'
html_theme_path = ['@TRIQS_THEMES_PATH@'] html_theme_path = ['@TRIQS_THEMES_PATH@']
html_show_sphinx = False html_show_sphinx = False
html_context = {'header_title': 'dft_tools', html_context = {'header_title': 'dft_tools',
'header_subtitle': 'Connecting <a class="triqs" style="font-size: 12px" href="http://ipht.cea.fr/triqs">TRIQS</a> to the Wien2k package', 'header_subtitle': 'Connecting <a class="triqs" style="font-size: 12px" href="http://ipht.cea.fr/triqs">TRIQS</a> to DFT packages',
'header_links': [['Install', 'install'], 'header_links': [['Install', 'install'],
['Documentation', 'documentation'], ['Documentation', 'documentation'],
['Issues', 'issues'], ['Issues', 'issues'],

11
doc/install.rst
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@ -4,13 +4,13 @@
Installation Installation
============ ============
Prerequisite Prerequisites
------------ -------------
#. The :ref:`TRIQS <triqslibs:welcome>` toolbox (see :ref:`TRIQS installation instruction <triqslibs:installation>`). #. The :ref:`TRIQS <triqslibs:welcome>` toolbox (see :ref:`TRIQS installation instruction <triqslibs:installation>`).
In the following, we will suppose that it is installed in the ``path_to_triqs`` directory. In the following, we will suppose that it is installed in the ``path_to_triqs`` directory.
#. Likely, you will also need at least one impurity solver, e.g. the :ref:`CTHYB_matrix solver <triqscthyb:welcome>`. #. Likely, you will also need at least one impurity solver, e.g. the :ref:`CTHYB solver <triqscthyb:welcome>`.
Installation steps Installation steps
------------------ ------------------
@ -33,6 +33,9 @@ Installation steps
$ make test $ make test
$ make install $ make install
Installation steps for use with WIEN2K
---------------------------------------
#. You need to take this last step manually since the Wien2k installation is not standard on all machines. #. You need to take this last step manually since the Wien2k installation is not standard on all machines.
After the above installation several files will be installed into:: After the above installation several files will be installed into::
@ -63,7 +66,7 @@ Installation steps
You will also need to insert manually a correct call of :file:`pytriqs` into You will also need to insert manually a correct call of :file:`pytriqs` into
these scripts using an appropriate for your system MPI wrapper (mpirun, these scripts using an appropriate for your system MPI wrapper (mpirun,
mpprun...), if needed. Search for *pytriqs* within the scripts to locate the mpprun, etc.), if needed. Search for *pytriqs* within the scripts to locate the
appropriate place for inserting the :file:`pytriqs` call. appropriate place for inserting the :file:`pytriqs` call.
Finally, you will have to change the calls to :program:`python_with_DMFT` to Finally, you will have to change the calls to :program:`python_with_DMFT` to

20
doc/interface.rst
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@ -8,7 +8,7 @@ to take the output of the program that constructs the projected local
orbitals (:program:`dmftproj`, for documentation see :download:`TutorialDmftproj.pdf <TutorialDmftproj.pdf>`), and to store all the necessary information into orbitals (:program:`dmftproj`, for documentation see :download:`TutorialDmftproj.pdf <TutorialDmftproj.pdf>`), and to store all the necessary information into
an hdf5 file. This latter file is then used to do the DMFT calculation. The an hdf5 file. This latter file is then used to do the DMFT calculation. The
reason for this structure is that this enables the user to have everything reason for this structure is that this enables the user to have everything
that is necessary to reproduce the calculation in one single hdf5 arxive. that is necessary to reproduce the calculation in one single hdf5 archive.
.. index:: Interface to Wien2k .. index:: Interface to Wien2k
@ -17,7 +17,7 @@ that is necessary to reproduce the calculation in one single hdf5 arxive.
The interface to Wien2k The interface to Wien2k
----------------------- -----------------------
As explained above, this interface produces an hdf5 arxive out of the files that As explained above, this interface produces an hdf5 archive out of the files that
were written by the band structure package :program:`Wien2k/dmftproj`. were written by the band structure package :program:`Wien2k/dmftproj`.
For this purpose we For this purpose we
use the python module :class:`Wien2kConverter`. It is initialised as:: use the python module :class:`Wien2kConverter`. It is initialised as::
@ -29,11 +29,11 @@ The only necessary parameter to this construction is the parameter `filename`.
It has to be the root of the files produces by dmftproj. For example, if you did a It has to be the root of the files produces by dmftproj. For example, if you did a
calculation for TiO, the :program:`Wien2k` naming convention is that all files are called calculation for TiO, the :program:`Wien2k` naming convention is that all files are called
:file:`TiO.*`, so you would give `filename = "TiO"`. The constructor opens :file:`TiO.*`, so you would give `filename = "TiO"`. The constructor opens
an hdf5 arxive, named :file:`material_of_interest.h5`, where all the data is stored. an hdf5 archive, named :file:`material_of_interest.h5`, where all the data is stored.
There are three optional parameters to the Constructor: There are three optional parameters to the Constructor:
* `dft_subgrp`: We store all data in subgroups of the hdf5 arxive. For the main data * `dft_subgrp`: We store all data in subgroups of the hdf5 archive. For the main data
that is needed for the DMFT loop, we use the subgroup specified by this optional parameter. that is needed for the DMFT loop, we use the subgroup specified by this optional parameter.
The default value `dft_input` is used as the subgroup name. The default value `dft_input` is used as the subgroup name.
* `symmcorr_subgrp`: In this subgroup we store all the data for applying the symmetry * `symmcorr_subgrp`: In this subgroup we store all the data for applying the symmetry
@ -44,7 +44,7 @@ There are three optional parameters to the Constructor:
that :program:`h5repack` is in your path variable! that :program:`h5repack` is in your path variable!
After initialising the interface module, we can now convert the input text files into the After initialising the interface module, we can now convert the input text files into the
hdf5 arxive by:: hdf5 archive by::
Converter.convert_dft_input() Converter.convert_dft_input()
@ -52,8 +52,8 @@ This reads all the data, and stores it in the subgroup `dft_subgrp`, as discusse
In this step, the files :file:`material_of_interest.ctqmcout` and :file:`material_of_interest.symqmc` In this step, the files :file:`material_of_interest.ctqmcout` and :file:`material_of_interest.symqmc`
have to be present in the working directory. have to be present in the working directory.
After this step, all the necessary information for the DMFT loop is stored in the hdf5 arxive, where After this step, all the necessary information for the DMFT loop is stored in the hdf5 archive, where
the string variable `Converter.hdf_file` gives the file name of the arxive. the string variable `Converter.hdf_file` gives the file name of the archive.
You can now proceed with :ref:`DFTDMFTmain`. You can now proceed with :ref:`DFTDMFTmain`.
@ -79,7 +79,9 @@ spectral function. It is done by::
Converter.convert_bands_input() Converter.convert_bands_input()
The optional parameter that controls where the data is stored is `bands_subgrp`, The optional parameter that controls where the data is stored is `bands_subgrp`,
with the default value `dft_bands_input`. with the default value `dft_bands_input`. Note however that you need to run "dmftproj -band" to produce the
necessary outband file. The casename.indmftpr file needs an additional line with E_fermi
(obtainable from casename.qtl).
After having converted this input, you can further proceed with the :ref:`analysis`. After having converted this input, you can further proceed with the :ref:`analysis`.
@ -95,5 +97,5 @@ Interfaces to other packages
Because of the modular structure, it is straight forward to extend the TRIQS package Because of the modular structure, it is straight forward to extend the TRIQS package
in order to work with other band-structure codes. The only necessary requirement is that in order to work with other band-structure codes. The only necessary requirement is that
the interface module produces an hdf5 arxive, that stores all the data in the specified the interface module produces an hdf5 archive, that stores all the data in the specified
form. For the details of what data is stored in detail, see the reference manual. form. For the details of what data is stored in detail, see the reference manual.