LCPQ/dft_tools
3
0
Fork 0
mirror of https://github.com/triqs/dft_tools synced 2024-12-30 16:15:47 +01:00
Code Issues Releases Wiki Activity

removed conversion step from dmft single-shot description

Browse Source
This commit is contained in:
aichhorn 2015-08-14 13:53:40 +02:00
parent 6fff56fe8d
commit 5ebedd8d85
4 changed files with 14 additions and 18 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
doc/documentation.rst
View File

@ -24,8 +24,8 @@ User guide
guide/conversion
guide/dftdmft_singleshot
guide/dftdmft_selfcons
guide/analysis
guide/full_tutorial
guide/analysis
guide/transport

13
doc/guide/dftdmft_singleshot.rst
View File

@ -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 <triqscthyb:welcome>` 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.

9
doc/guide/images_scripts/dft_dmft_cthyb.py
View File

@ -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

8
doc/guide/images_scripts/dft_dmft_cthyb_slater.py
View File

@ -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