Describe the bug
When I try to test Windows version ABACUS, several test cases failed. One of them has an extremely large error that is not normal. With the help of AI, we found that Structure_Factor::bspline_sf (the nbspline B-spline structure-factor path) scattered each real-space plane into tmpr via zpiece_to_all, which is wrapped in #ifdef __MPI. In a serial build, tmpr was left uninitialized → garbage structure factor → energy/force/stress all wrong.
Expected behavior
No response
To Reproduce
No response
Environment
No response
Additional Context
No response
Task list for Issue attackers (only for developers)
Describe the bug
When I try to test Windows version ABACUS, several test cases failed. One of them has an extremely large error that is not normal. With the help of AI, we found that Structure_Factor::bspline_sf (the nbspline B-spline structure-factor path) scattered each real-space plane into tmpr via zpiece_to_all, which is wrapped in #ifdef __MPI. In a serial build, tmpr was left uninitialized → garbage structure factor → energy/force/stress all wrong.
Expected behavior
No response
To Reproduce
No response
Environment
No response
Additional Context
No response
Task list for Issue attackers (only for developers)