wqzhou

Results 64 comments of wqzhou

Test: the management of integrated test executables `sum_ENV_H2`, `sum_ENV_H2_cube`, ... is a little bit strange

@kirk0830 should we keep this issue open still?

Feature: require an automatic workflow of electron-number adjustment for a constant work function

@sunml99, Thanks for your idea! Indeed, this function is quite important for surface application. We will consider a practical schedule about it.

Feature: require an automatic workflow of electron-number adjustment for a constant work function

Maybe we can implement this method in ABACUS referred by **_J. Chem. Theory Comput. 2023, 19, 5168−5175_**.

Bad performance of "check_structure()" for large systems

Thanks for the information, we will have a look at it.

Fifty integrated test cases failed on Intel env

@pxlxingliang could you update the result?

Fifty integrated test cases failed on Intel env

see #4985

Memory leak in elpa diagonalization

@LiuXiaohui123321, Is the memory leak still there for ABACUS v3.5.2?

Memory leak in elpa diagonalization

Hi @LiuXiaohui123321, we have fixed a memory problem in PR #3637 recently, which has been proved to solve issue #3634 and #3652. Could you have another try by latest version?

Feature: set default OpenMP parallel number to 1

@mohanchen and @dyzheng, Are you agree with that?

Feature: set default OpenMP parallel number to 1

@QuantumMisaka any update?