New version of ConducWork

[Olivier7017]

Summary

New version of ConducWork

• Creation of a |ConducWork| object to compute the transport property.
• Can be created from a |PhononWork| object or from the path of a DDB and DVDB file.
• Possibility to use kerange.
• Added an example in the flow gallery.

[Olivier7017]

Thanks for the reply, I've done a new commit to follow your recommandations. In particular,

• Added boxcutmin and mixprec, with default value of respectively 1.1 and 1.
• Removed the whole DVDB interpolation step to make sure my implementation works in the next months
• Removed symsigma=1 since it is not necessary
• Changed variable name DDB to ddb_path, DVDB to dvdb_path and withKerange to with_kerange.
• Solved the merge conflict
• Simplified how the Dependency are called

Notes :

• I suppose boxcutmin and mixprec are only meant to be used in the conductivity task.
• I used a dict for the dependency since I couldn't make it work as a list. The following line didn't work deps=[(DDB, "DDB"), (DVDB, "DVDB")]

[gmatteo]

Added boxcutmin and mixprec, with default value of respectively 1.1 and 1. Removed the whole DVDB interpolation step to make sure my implementation works in the next months Removed symsigma=1 since it is not necessary Changed variable name DDB to ddb_path, DVDB to dvdb_path and withKerange to with_kerange. Solved the merge conflict

Ok, many thanks for the modifications. :

I suppose boxcutmin and mixprec are only meant to be used in the conductivity task.

These variables can be used in every eph_task that needs to compute H1|Psi0> where H1 is the DFPT Hamiltonian. so they affect eph_task 1, 4, -4 and, to some extent, the numerical values stored in the netcdf files (e.g. SIGEPH.nc) The calculation of mobilities/conductivities done in the rta_routine is essentially a post-processing of the data stored in the SIGEPH.nc file. In a nutshell, rta_driver does not use mixprec and boxcutmin but it will use lifetimes computed with these two variables.

I used a dict for the dependency since I couldn't make it work as a list. The following line didn't work deps=[(DDB, "DDB"), (DVDB, "DVDB")]

My bad. deps is indeed a dictionary so

deps={new[taskNumber-1]: "WFK", phwork: ["DDB","DVDB"]}

is fine (and you don't need to import Dependency directly)

Thanks for contributing to the project. I'm gonna merge this PR.