LCPQ/dft_tools
3
0
Fork 0
mirror of https://github.com/triqs/dft_tools synced 2024-12-22 04:13:47 +01:00
Code Issues Releases Wiki Activity

Removed bugs and some inconsistencies

Browse Source
This commit is contained in:
aichhorn 2015-08-19 12:11:23 +02:00
parent 5456842824
commit 6a50b57c59
4 changed files with 14 additions and 11 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

17
doc/guide/analysis.rst
View File

@ -44,15 +44,18 @@ If required, a self energy is load and initialise in the next step. Most conveni
your self energy is already stored as a real frequency :class:`BlockGf` object your self energy is already stored as a real frequency :class:`BlockGf` object
in a hdf5 file:: in a hdf5 file::
ar = HDFArchive(filename+'.h5','r') ar = HDFArchive('case.h5', 'a')
SigmaReFreq = ar['SigmaReFreq'] SigmaReFreq = ar['dmft_output']['Sigma_w']
SK.put_Sigma(Sigma_imp = [ SigmaReFreq ]) SK.put_Sigma(Sigma_imp = [SigmaReFreq])
Additionally, the chemical potential and the double counting
correction from the DMFT calculation are set, and the archive is closed again::
chemical_potential,dc_imp,dc_energ = SK.load(['chemical_potential','dc_imp','dc_energ'])
SK.set_mu(chemical_potential)
SK.set_dc(dc_imp,dc_energ)
del ar del ar
Additionally, the chemical potential and the double counting correction are set with::
SK.chemical_potential = chemical_potential
SK.dc_imp = dc_imp
Density of states of the Wannier orbitals Density of states of the Wannier orbitals
----------------------------------------- -----------------------------------------

4
doc/guide/full_tutorial.rst
View File

@ -15,7 +15,7 @@ Wien2k setup
First we create the Wien2k :file:`Ce-gamma.struct` file as described in the `Wien2k manual <http://www.wien2k.at/reg_user/textbooks/usersguide.pdf>`_ First we create the Wien2k :file:`Ce-gamma.struct` file as described in the `Wien2k manual <http://www.wien2k.at/reg_user/textbooks/usersguide.pdf>`_
for the :math:`\gamma`-Ce fcc structure with lattice parameter of 9.75 a.u. for the :math:`\gamma`-Ce fcc structure with lattice parameter of 9.75 a.u.
.. literalinclude:: Ce-gamma.struct .. literalinclude:: images_scripts/Ce-gamma.struct
We initalize non-magnetic :program:`Wien2k` calculations using the :program:`init` script as described in the same manual. We initalize non-magnetic :program:`Wien2k` calculations using the :program:`init` script as described in the same manual.
For this example we specify 3000 :math:`\mathbf{k}`-points in the full Brillouin zone For this example we specify 3000 :math:`\mathbf{k}`-points in the full Brillouin zone
@ -33,7 +33,7 @@ Wannier orbitals: dmftproj
Then we create the :file:`Ce-gamma.indmftpr` file specifying parameters for construction of Wannier orbitals representing *4f* states: Then we create the :file:`Ce-gamma.indmftpr` file specifying parameters for construction of Wannier orbitals representing *4f* states:
.. literalinclude:: Ce-gamma.indmftpr .. literalinclude:: images_scripts/Ce-gamma.indmftpr
As we learned in the section :ref:`conversion`, the first three lines As we learned in the section :ref:`conversion`, the first three lines
give the number of inequivalent sites, their multiplicity (to be in give the number of inequivalent sites, their multiplicity (to be in

2
doc/guide/transport.rst
View File

@ -83,7 +83,7 @@ First we have to read the Wien2k files and store the relevant information in the
Additionally we need to read and set the self energy, the chemical potential and the double counting:: Additionally we need to read and set the self energy, the chemical potential and the double counting::
ar = HDFArchive('case_Sigma.h5', 'a') ar = HDFArchive('case.h5', 'a')
SK.put_Sigma(Sigma_imp = [ar['dmft_output']['Sigma_w']]) SK.put_Sigma(Sigma_imp = [ar['dmft_output']['Sigma_w']])
chemical_potential,dc_imp,dc_energ = SK.load(['chemical_potential','dc_imp','dc_energ']) chemical_potential,dc_imp,dc_energ = SK.load(['chemical_potential','dc_imp','dc_energ'])
SK.set_mu(chemical_potential) SK.set_mu(chemical_potential)

2
doc/install.rst
View File

@ -35,7 +35,7 @@ Installation steps
Installation steps for the use with WIEN2K version 14.2 and older Installation steps for the use with WIEN2K version 14.2 and older
-------------------------------------------------------------- -----------------------------------------------------------------
.. warning:: .. warning::
The following steps are only necessary if you use a Wien2k version The following steps are only necessary if you use a Wien2k version