Add WFN-history backend for Gamma-only NAO calculations - #7442

Draft

Growl1234 wants to merge 22 commits into

deepmodeling:developfrom

Growl1234:wfn-history

Commits on Aug 6, 2026

Add WFN extrapolation option and NAO history buffer
Growl1234
committed
128a327
Add Gamma-only S-orthonormalization for NAO WFN extrapolation
Growl1234
committed
94c9b66
Implement WfHistoryLCAO main apply logic
Growl1234
committed
c603b87
Wire NAO WFN history into SCF initialization
Growl1234
committed
b6f782e
Debugging & bug fixes
Growl1234
committed
e3f8fe1
Fix MPI parrallel problems
Growl1234
committed
dd7c6ec
Skip charge extrapolation when using WFN-based path
Growl1234
committed
9e27b27
Add timer for WFN backend
Growl1234
committed
254745c
module_extrap/CMakeLists.txt: set objects rather than apeend
Growl1234
committed
aeac00b
Add unit tests for the NAO WFN-history backend
Growl1234
committed
ae975aa
Add a Gamma-only WFN extrapolation regtest
Growl1234
committed
7b28bbe
Use BLAS for WFN overlap contractions
Growl1234
committed
99a3a35
CMake cleanup of source_lcao
Growl1234
committed
2b5ba21
C++11 compatibility
Growl1234
committed
9e30780
Follow up to #7478
Growl1234
committed
0054ddb
Follow up to #7584
Growl1234
committed
3906bb4
Refactor WFN extrapolation into module_extrap
Growl1234
committed
d644cbf
Fix linker error
Growl1234
committed
4e71c3c
Refactor: Streamline LCAO WFN extrapolation workflow
Growl1234
committed
99ffa21
Fix stale structure factor with wfc extrapolation
Growl1234
committed
ae9e2f0
Update documentation parameters
Growl1234
committed
3ab3fbc
Code cleanup
Growl1234
committed
7021d58