matrix_hs
Directory actions
More options
Directory actions
More options
matrix_hs
Folders and files
| Name | Name | Last commit date | ||
|---|---|---|---|---|
parent directory.. | ||||
/*******************************************************************************/
/
/ These are the examples of ABACUS program.
/
/*******************************************************************************/
These examples show how to output the H/S matrix.
For the H/S matrix in K-space:
- set 'out_mat_hs' to '1'
After finishing the job, the H (S) matrix file 'data-${index_K}-H' (data-${index_K}-S)
are outputed in OUT.${suffix}
While, for H/S matrix in real space:
- set 'out_mat_hs2' to '1'
After finishing the job, the H (S) matrix file 'data-HR-sparse_SPIN0.csr' ('data-SR-sparse_SPIN0.csr')
are outputed in OUT.${suffix}
Besides, one can directly output the S matrix without SCF calculation by:
- set 'calculation' to 'get_s'
- set 'out_mat_hs' or 'out_mat_hs2' to '1'