Merging databases

[sdwang]

Dear developers,
I noticed that in ypp there is a function of merging QP databases. Does it could be used to merge several QP energies for different calculations with respect to the same system? For example, I choose the QP range 1-102 for k-points for the first time calculation,

%QPkrange # [GW] QP generalized Kpoint/Band indices
1|102| 3|8|

And for the second calculation, I switch to
%QPkrange # [GW] QP generalized Kpoint/Band indices
103|204| 3|8|
and leave other parameters the same as the first calculation. Then, how could I merge the two QP energies using ypp?

Best regards,
Thanks!
S. D. Wang

[Daniele Varsano]

Dear Shudong,
in principle yes, but I'm afraid that this tools it is actually broken.
We have fixed it in a developer version and we need to include in the gpl code soon, we hope to do it very soon.
In any case if you want to have a try it works in this way:

ypp -k g
generate an empy database editing the yoo.in file as:
%QPkrange # [QPDB] QP correctionQPDB energy correction( kp1| kp2| bnd1| bnd2| E-Eo[eV]| Img(E)[eV]| Re[Z] |)
kp1| kp2| bnd1| bnd2| 0.0| 0.0| 0.0|
%
run
>ypp -J database_to_merge
next
>ypp -q m
%Actions_and_names # [QPDB] QP databases and Actions (format is "what"|"DB"|)
"E" | "./database_to_merge/ndb.QP" |
"E" | "./path_to_DB1/ndb.QP" |
"E" | "./path_to_DB2/ndb.QP" |
...
%

Best,

Daniele

[sdwang]

Dear Daniele,
Thank you for your kindly reply. I will try it soon...

Best wishes,

Shudong Wang

[Daniele Varsano]

OK, have a try but be careful, I really suspect that actually the tool is broken.

Daniele