Skip to content

Latest commit

 

History

History
 
 

Folders and files

NameName
Last commit message
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'