abacus-develop icon indicating copy to clipboard operation
abacus-develop copied to clipboard

Fix HR output in tddft

Open ESROAMER opened this issue 1 year ago • 0 comments

Linked Issue

Partially Fix #4117 Due to the type difference, the HR data of tddft correction term must be added independently to get a correct HR matrix. I modified part of the functions "cal_HSR" and "save_HSR" and added a new member "HR_sparse_td_vel" to class "LCAO_Matrix" to fix this.

ESROAMER avatar May 10 '24 13:05 ESROAMER