From d76f2d381a51afb74402ae4cc47ada60485e1c52 Mon Sep 17 00:00:00 2001 From: Oleg Peil Date: Fri, 27 Jan 2017 11:39:02 +0100 Subject: [PATCH] Added documentation Added documentation on the converter input file. Added a drafts of the documentation on charge self-consistency. --- doc/guide/conversion.rst | 9 +++++++-- doc/guide/dftdmft_selfcons.rst | 31 ++++++++++++++++++++++++++++--- doc/guide/plovasp.rst | 13 +++++++++++++ 3 files changed, 48 insertions(+), 5 deletions(-) diff --git a/doc/guide/conversion.rst b/doc/guide/conversion.rst index 9b409d2f..3834b34b 100644 --- a/doc/guide/conversion.rst +++ b/doc/guide/conversion.rst @@ -184,14 +184,19 @@ steps, including the conversion. Interface with VASP --------------------- +.. warning:: + The VASP interface is in the alpha-version and the VASP part of it is not + yet publicly released. The documentation may, thus, be subject to changes + before the final release. + The interface with VASP relies on new options introduced since version 5.4.x. The output of raw (non-normalized) projectors is controlled by an INCAR option LOCPROJ whose complete syntax is described in VASP documentaion. The definition of a projector set starts with specifying which sites -and which local states we are going to projecto onto. -This information is provided using option LOCPROJ +and which local states we are going to project onto. +This information is provided by option LOCPROJ | `LOCPROJ = : : ` diff --git a/doc/guide/dftdmft_selfcons.rst b/doc/guide/dftdmft_selfcons.rst index 47198c7d..55727cf4 100644 --- a/doc/guide/dftdmft_selfcons.rst +++ b/doc/guide/dftdmft_selfcons.rst @@ -1,8 +1,14 @@ .. _full_charge_selfcons: -Full charge self consistency +Full charge self-consistency ============================ +In order to do charge self-consistent calculations, we have to tell the band structure program about the +changes in the charge density due to correlation effects. The feedback of the charge density is generally +program-dependent and the procedure for running charge self-consistent calculations has to be adopted +accordingly for a given band structure program. Below we describe two implementations based on Wien2k +and VASP codes. + Wien2k + dmftproj ----------------- @@ -14,8 +20,7 @@ Wien2k + dmftproj construct the Wannier functions. For this step, see either sections :ref:`conversion`, or the extensive :download:`dmftproj manual`. -In order to do charge self-consistent calculations, we have to tell the band structure program about the -changes in the charge density due to correlation effects. In the following, we discuss how to use the +In the following, we discuss how to use the :ref:`TRIQS ` tools in combination with the :program:`Wien2k` program. We can use the DMFT script as introduced in section :ref:`singleshot`, @@ -118,6 +123,26 @@ the convergence. In the section :ref:`DFTDMFTtutorial` we will see in a detailed example how such a self-consistent calculation is performed from scratch. +VASP + PLOVasp +-------------- + +.. warning:: + This is a preliminary documentation valid for the alpha-version of the interface. + Modifications to the implementation might be introduced before the final release. + +Unlike Wien2k implementation the charge self-consistent DMFT cycle +in the framework of PLOVasp interface is controlled by an external script. +Because of the specific way the DFT self-consistency is implemented in VASP +the latter has to run parallel to the DMFT script, with the synchronisation being +ensured by a lock file. PLOVasp interface provides a shell-script :program:`vasp_dmft.sh` +which takes care of the process management. The user must, however, specify a path +to VASP code and provide the DMFT Python-script. + +The user-provided script is almost the same as for Wien2k charge self-consistent +calculations with the main difference that its functionality (apart from +the lines importing other modules) should be placed inside a function `dmft_cycle()` +which will be called every DMFT cycle. Another difference is the way +function `calc_density_correction()` works. Other DFT codes --------------- diff --git a/doc/guide/plovasp.rst b/doc/guide/plovasp.rst index c72c0be7..a53b1ba3 100644 --- a/doc/guide/plovasp.rst +++ b/doc/guide/plovasp.rst @@ -139,3 +139,16 @@ Optional group parameters: File of transformation matrices """"""""""""""""""""""""""""""" +.. warning:: + The description below applies only to collinear cases (i.e. without spin-orbit + coupling). In this case the matrices are spin-independent. + +The file specified by option `TRANSFILE` contains transformation matrices +for each ion. Each line must contain a series of floats whose number is either equal to +the number of orbitals :math:`N_{orb}` (in this case the transformation matrices +are assumed to be real) or to :math:`2 N_{orb}` (for the complex transformation matrices). +The number of lines :math:`N` must be a multiple of the number of ions :math:`N_{ion}` +and the ratio :math:`N / N_{ion}`, then, gives the dimension of the transformed +orbital space. The lines with floats can be separated by any number of empty or +comment lines which are ignored. +