diff --git a/doc/conf.py.in b/doc/conf.py.in index 32f60a1e..f4b78cb2 100644 --- a/doc/conf.py.in +++ b/doc/conf.py.in @@ -32,6 +32,7 @@ html_context = {'header_title': 'dft tools', 'header_subtitle': 'connecting TRIQS to DFT packages', 'header_links': [['Install', 'install'], ['Documentation', 'documentation'], + ['Tutorials', 'tutorials'], ['Issues', 'issues'], ['About DFTTools', 'about']]} html_static_path = ['@CMAKE_SOURCE_DIR@/doc/_static'] diff --git a/doc/documentation.rst b/doc/documentation.rst index b000a6c8..7aa3fa79 100644 --- a/doc/documentation.rst +++ b/doc/documentation.rst @@ -16,18 +16,31 @@ Basic notions basicnotions/structure -User guide ----------- +Construction of local orbitals from DFT +--------------------------------------- .. toctree:: :maxdepth: 2 guide/conversion + + +DFT+DMFT +-------- + +.. toctree:: + :maxdepth: 2 + guide/dftdmft_singleshot - guide/SrVO3 guide/dftdmft_selfcons + +Postprocessing +-------------- + +.. toctree:: + :maxdepth: 2 + guide/analysis - guide/full_tutorial guide/transport diff --git a/doc/index.rst b/doc/index.rst index 3f3ab7fa..9e840874 100644 --- a/doc/index.rst +++ b/doc/index.rst @@ -24,7 +24,7 @@ provides a generic interface for one-shot DFT+DMFT calculations, where only the single-particle Hamiltonian in orbital space has to be provided. -Learn how to use this package in the :ref:`documentation`. +Learn how to use this package in the :ref:`documentation` and the :ref:`tutorials`. .. toctree:: diff --git a/doc/tutorials.rst b/doc/tutorials.rst new file mode 100644 index 00000000..5a6257a3 --- /dev/null +++ b/doc/tutorials.rst @@ -0,0 +1,61 @@ +.. module:: triqs_dft_tools + +.. _tutorials: + +Tutorials +========= + +A simple example: SrVO3 +----------------------- + +.. toctree:: + :maxdepth: 2 + + tutorials/srvo3 + + +FeSe +---- + +.. toctree:: + :maxdepth: 2 + + tutorials/fese + + +Magnetism: SrMnO3 +----------------- + +.. toctree:: + :maxdepth: 2 + + tutorials/srmno3 + + +Offdiagonals: LaTiO3 +-------------------- + +.. toctree:: + :maxdepth: 2 + + tutorials/latio3 + + +Spin-orbit coupling: Sr2RuO4 +---------------------------- + +.. toctree:: + :maxdepth: 2 + + tutorials/sr2ruo4_soc + + +Full charge self consistency with Wien2k: :math:`\gamma`-Ce +----------------------------------------------------------- + +.. toctree:: + :maxdepth: 2 + + + tutorials/ce-gamma-fscs_wien2k + diff --git a/doc/guide/full_tutorial.rst b/doc/tutorials/ce-gamma-fscs_wien2k.rst similarity index 100% rename from doc/guide/full_tutorial.rst rename to doc/tutorials/ce-gamma-fscs_wien2k.rst diff --git a/doc/tutorials/fese.rst b/doc/tutorials/fese.rst new file mode 100644 index 00000000..6402ee12 --- /dev/null +++ b/doc/tutorials/fese.rst @@ -0,0 +1,8 @@ +.. _FeSe: + +FeSe +==== + + +Discuss 5-orbital setup. + diff --git a/doc/guide/images_scripts/Ce-gamma.indmftpr b/doc/tutorials/images_scripts/Ce-gamma.indmftpr similarity index 100% rename from doc/guide/images_scripts/Ce-gamma.indmftpr rename to doc/tutorials/images_scripts/Ce-gamma.indmftpr diff --git a/doc/guide/images_scripts/Ce-gamma.py b/doc/tutorials/images_scripts/Ce-gamma.py similarity index 100% rename from doc/guide/images_scripts/Ce-gamma.py rename to doc/tutorials/images_scripts/Ce-gamma.py diff --git a/doc/guide/images_scripts/Ce-gamma.struct b/doc/tutorials/images_scripts/Ce-gamma.struct similarity index 100% rename from doc/guide/images_scripts/Ce-gamma.struct rename to doc/tutorials/images_scripts/Ce-gamma.struct diff --git a/doc/guide/images_scripts/Ce-gamma_DOS.py b/doc/tutorials/images_scripts/Ce-gamma_DOS.py similarity index 100% rename from doc/guide/images_scripts/Ce-gamma_DOS.py rename to doc/tutorials/images_scripts/Ce-gamma_DOS.py diff --git a/doc/guide/images_scripts/Ce-gamma_DOS_script.rst b/doc/tutorials/images_scripts/Ce-gamma_DOS_script.rst similarity index 100% rename from doc/guide/images_scripts/Ce-gamma_DOS_script.rst rename to doc/tutorials/images_scripts/Ce-gamma_DOS_script.rst diff --git a/doc/guide/images_scripts/Ce-gamma_script.rst b/doc/tutorials/images_scripts/Ce-gamma_script.rst similarity index 100% rename from doc/guide/images_scripts/Ce-gamma_script.rst rename to doc/tutorials/images_scripts/Ce-gamma_script.rst diff --git a/doc/guide/images_scripts/Ce_DOS.png b/doc/tutorials/images_scripts/Ce_DOS.png similarity index 100% rename from doc/guide/images_scripts/Ce_DOS.png rename to doc/tutorials/images_scripts/Ce_DOS.png diff --git a/doc/guide/images_scripts/SrVO3_Sigma_iw_it1.png b/doc/tutorials/images_scripts/SrVO3_Sigma_iw_it1.png similarity index 100% rename from doc/guide/images_scripts/SrVO3_Sigma_iw_it1.png rename to doc/tutorials/images_scripts/SrVO3_Sigma_iw_it1.png diff --git a/doc/guide/images_scripts/dft_dmft_cthyb.py b/doc/tutorials/images_scripts/dft_dmft_cthyb.py similarity index 100% rename from doc/guide/images_scripts/dft_dmft_cthyb.py rename to doc/tutorials/images_scripts/dft_dmft_cthyb.py diff --git a/doc/guide/images_scripts/dft_dmft_cthyb_slater.py b/doc/tutorials/images_scripts/dft_dmft_cthyb_slater.py similarity index 100% rename from doc/guide/images_scripts/dft_dmft_cthyb_slater.py rename to doc/tutorials/images_scripts/dft_dmft_cthyb_slater.py diff --git a/doc/tutorials/latio3.rst b/doc/tutorials/latio3.rst new file mode 100644 index 00000000..1193d20a --- /dev/null +++ b/doc/tutorials/latio3.rst @@ -0,0 +1,7 @@ +.. _LaTiO3: + +LaTiO3 +====== + +Discuss Off-diagonals, rotation of basis. + diff --git a/doc/tutorials/sr2ruo4_soc.rst b/doc/tutorials/sr2ruo4_soc.rst new file mode 100644 index 00000000..20f73817 --- /dev/null +++ b/doc/tutorials/sr2ruo4_soc.rst @@ -0,0 +1,7 @@ +.. _Sr2RuO4: + +Sr2RuO4 +======= + +Discuss addign SOC by hand to t2gs. + diff --git a/doc/tutorials/srmno3.rst b/doc/tutorials/srmno3.rst new file mode 100644 index 00000000..39319542 --- /dev/null +++ b/doc/tutorials/srmno3.rst @@ -0,0 +1,7 @@ +.. _SrMnO3: + +SrMnO3 +====== + +Discuss Magnetism, setup with flipping spins and so on. + diff --git a/doc/guide/SrVO3.rst b/doc/tutorials/srvo3.rst similarity index 93% rename from doc/guide/SrVO3.rst rename to doc/tutorials/srvo3.rst index 64adb23b..82612720 100644 --- a/doc/guide/SrVO3.rst +++ b/doc/tutorials/srvo3.rst @@ -1,14 +1,10 @@ .. _SrVO3: -SrVO3 (single-shot) -=================== - We will discuss now how to set up a full working calculation, including the initialization of the :ref:`CTHYB solver `. Some additional parameter are introduced to make the calculation more efficient. This is a more advanced example, which is -also suited for parallel execution. The conversion, which -we assume to be carried out already, is discussed :ref:`here `. +also suited for parallel execution. For the convenience of the user, we provide also two working python scripts in this documentation. One for a calculation @@ -18,6 +14,25 @@ rotational-invariant Slater interaction Hamiltonian (:download:`dft_dmft_cthyb_s `). The user has to adapt these scripts to his own needs. How to execute your script is described :ref:`here`. +The conversion will now be discussed in detail for the Wien2k and VASP packlages. For more details we refer to the :ref:`documentation `. + + +Wien2k setup and conversion +=========================== + +TODO + +VASP setup and conversion +========================= + +TODO + +The DMFT calculation +==================== + +The DMFT script itself is, except very few details, independent of the DFT package that was used to calculate the local orbitals. +As soon as one has converted everything to the hdf5 format, the following procedure is practially the same. + Loading modules ---------------