FD Debug Util
Make a utility class to handle finite-difference debugger routines currently housed in main.cpp
.
I'd like to be able to run FD debugging on different methods without having to modify and recompile the code.
Might also throw some stuff into the test suite!
- Can I figure out an "only run these tests sometimes" option, so as to not bog down the CI pipelines too much?
Code design plan:
- Input: a dynamically casted
Method_
pointer - The Guts:
- Set up a if/else section in
main.cpp
to make calls to certain debugger routines based onMethod_
type - A debugger class in
yucca/util
that has one function per each FD debug routine implemented
- Set up a if/else section in
- Output: some error numbers that
YuccaTest
can work with
Coding Checklist:
-
Set up debugger functions in a util header file -
Fock matrix for SCF debugger -
Fock matrix for restricted ResHF debugger -
Fock matrix for unrestricted ResHF debugger -
DF gradients for SCF debugger
-
-
Review debugging access functions to ensure everything is properly set-up -
Move uResHF and rResHF debugger functions to class header files (delete the util/debug.cpp stuff)
Edited by Ericka Miller