That sounds like a long-term project. Could you kindly provide an update on when we might expect its availability?
Synchronizes changes made to stable to devel
Synchronizes changes made to stable to devel
Thanks for the patch
Susi Lehtola (15f1632a) at 14 Mar 09:00
Merge branch 'fixup/mgga-api' into 'devel'
... and 1 more commit
There new API interface for meta-GGA functionals is missing in xc.h This merge request fixes that issue.
I am planning a major overhaul to libxc in the future anyway, where the idea is to move a lot of the infrastructure that currently resides in all calling codes to be part of Libxc. One of the major features includes supporting user-defined mixed functionals, which eliminates the need for this.
I'm using LibXC and sometimes I need to compute a combination of multiple functionals. As far as I understand, current API suggest calling LibXC functions each time for every functional, saving the results in temporary memory storage. The LibXC function xc_mix_func
uses same approach. I found this way not very convenient and I suggest to give users an alternative.
I have a patch which allows to compute a combination of XC functionals using same memory storage and avoiding allocations of temporary memory inside xc_mix_func
.
It implements the following:
xc_*_new
functions which don't clean memoryDo you think it can be useful to you?
There new API interface for meta-GGA functionals is missing in xc.h This merge request fixes that issue.
Susi Lehtola (7504db29) at 13 Mar 15:48
Documents procedure to add functionals in README.md
Closes #502
Susi Lehtola (5d05208a) at 13 Mar 15:48
Merge branch 'stable_docs' into 'stable'
... and 3 more commits
Thanks for the ticket. I've added the missing documentation in !632 (merged).
Documents procedure to add functionals in README.md
Closes #502
Susi Lehtola (7504db29) at 13 Mar 13:42
Add basic documentation on how to add functionals
... and 2 more commits
Let's fix the target_include_directories
in this PR:
target_include_directories(xcf03 PUBLIC
"$<BUILD_INTERFACE:${CMAKE_Fortran_MODULE_DIRECTORY}>"
"$<INSTALL_INTERFACE:${CMAKE_INSTALL_MODULEDIR}>"
)