diff --git a/doc/documentation.rst b/doc/documentation.rst index af0720eb..caea7da3 100644 --- a/doc/documentation.rst +++ b/doc/documentation.rst @@ -24,8 +24,8 @@ User guide guide/conversion guide/dftdmft_singleshot guide/dftdmft_selfcons - guide/analysis guide/full_tutorial + guide/analysis guide/transport diff --git a/doc/guide/dftdmft_singleshot.rst b/doc/guide/dftdmft_singleshot.rst index 02d68466..8d7eb201 100644 --- a/doc/guide/dftdmft_singleshot.rst +++ b/doc/guide/dftdmft_singleshot.rst @@ -114,7 +114,6 @@ scripts to his own needs. First, we load the necessary modules:: from pytriqs.applications.dft.sumk_dft import * - from pytriqs.applications.dft.converters.wien2k_converter import * from pytriqs.gf.local import * from pytriqs.archive import HDFArchive from pytriqs.operators.util import * @@ -146,14 +145,8 @@ Most of these parameters are self-explanatory. The first, details on the solver parameters, we refer the user to the :ref:`CTHYB solver ` documentation. -The next step, as described in the previous section, is to convert the input files:: - - Converter = Wien2kConverter(filename=dft_filename, repacking=True) - Converter.convert_dft_input() - mpi.barrier() - -The command ``mpi.barrier()`` ensures that all nodes wait until the conversion of the input is finished on the master -node. After the conversion, we can check in the hdf5 archive, if previous runs are present, or if we have to start +We assume that the conversion to the hdf5 archive is alreadz done. We +can check now in this archive, if previous runs are present, or if we have to start from scratch:: previous_runs = 0 @@ -173,7 +166,7 @@ from scratch:: You can see in this code snipet, that all results of this calculation -will be stored in a separate subgroup in the hdf file, called +will be stored in a separate subgroup in the hdf5 file, called `dmft_output`. Removing this subgroup allows you to reset your calculation to the starting point easily. diff --git a/doc/guide/images_scripts/dft_dmft_cthyb.py b/doc/guide/images_scripts/dft_dmft_cthyb.py index 808a31c9..330ae5df 100644 --- a/doc/guide/images_scripts/dft_dmft_cthyb.py +++ b/doc/guide/images_scripts/dft_dmft_cthyb.py @@ -4,7 +4,6 @@ from pytriqs.archive import HDFArchive from pytriqs.applications.impurity_solvers.cthyb import * from pytriqs.gf.local import * from pytriqs.applications.dft.sumk_dft import * -from pytriqs.applications.dft.converters.wien2k_converter import * dft_filename='SrVO3' U = U.0 @@ -25,9 +24,11 @@ p["length_cycle"] = 50 p["n_warmup_cycles"] = 50 p["n_cycles"] = 5000 -Converter = Wien2kConverter(filename=dft_filename, repacking=True) -Converter.convert_dft_input() -mpi.barrier() +# If conversion step was not done, we could do it here. Uncomment the lines it you want to do this. +#from pytriqs.applications.dft.converters.wien2k_converter import * +#Converter = Wien2kConverter(filename=dft_filename, repacking=True) +#Converter.convert_dft_input() +#mpi.barrier() previous_runs = 0 previous_present = False diff --git a/doc/guide/images_scripts/dft_dmft_cthyb_slater.py b/doc/guide/images_scripts/dft_dmft_cthyb_slater.py index 8ed8ccc4..aee1f760 100644 --- a/doc/guide/images_scripts/dft_dmft_cthyb_slater.py +++ b/doc/guide/images_scripts/dft_dmft_cthyb_slater.py @@ -25,9 +25,11 @@ p["length_cycle"] = 50 p["n_warmup_cycles"] = 50 p["n_cycles"] = 5000 -Converter = Wien2kConverter(filename=dft_filename, repacking=True) -Converter.convert_dft_input() -mpi.barrier() +# If conversion step was not done, we could do it here. Uncomment the lines it you want to do this. +#from pytriqs.applications.dft.converters.wien2k_converter import * +#Converter = Wien2kConverter(filename=dft_filename, repacking=True) +#Converter.convert_dft_input() +#mpi.barrier() previous_runs = 0 previous_present = False