BGW "use_wfn_hdf5" and "dont_use_hdf5" tags

[Hong Tang]

Dear BGW masters,

I saw the 2 tags "use_wfn_hdf5" and "dont_use_hdf5"  are in all epsilon, sigma, kernel, absorption in the online manual.  But it is not very clear how to use them.

I did run qe with hdf5. and use the new pw2bgw.x to convert those hdf5 wavefunctions to WFN, WFNq, WFN_co, ...   and I did run epsilon, sigma, kernel, absorption with those converted WFN, WFNq, WFN_co, ...  without "use_wfn_hdf5" and "dont_use_hdf5" tags at all in all epsilon, sigma, kernel, absorption.   It looks my calculations have not met any errors. 

So, my question is that  after the new pw2bgw.x,   all the files WFN, WFNq, WFN_co, ... are not in hdf5 format any more, right?   the manual of pw2bgw.x did not mention about the hdf5 things.  

Please clarify this. Thank you very much.

Best,

Hong

[Mauro Del Ben]

Dear Hong,

Indeed this might be a little confusing. It is the result of being consistent with legacy input files, so that older inputs can work properly even with the newer BGW versions. 

The default is to read the WFNs from binary (non HDF5) and print the eps0mat[.h5], epsmat[.h5], etc... in HDF5 format. 

With use_wfn_hdf5 you activate the option to read the WFNs in HDF5 format, with great improvements in I/O performance for all executables (epsilon, sigma, kernel and absorption), this is a new feature of version 3.0

With dont_use_hdf5 you force the executables to write out eps0mat, epsmat, etc... in binary (non HDF5) format. 

To read the WFNs in HDF5 format (WFN.h5, WFNq.h5, etc...) you first need to convert them from binary to HDF5 (for example WFN -> WFN.h5), to do so use the wfn2hdf.x tool, for example: wfn2hdf.x BIN  WFN  WFN.h5

Hope this helps 

Best

-M

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[Hong Tang]

Great, Mauro. Thank you for this explanations. I hope those sentences can be written at all the relevant places in the manual.

Best,

Hong