NBLK
NBLK = [integer]
| Default: NBLK | = -1 | VASP.4.6 |
| = 256 | in VASP.5.2, if dfast |
Description: NBLK determines the blocking factor in many BLAS level 3 routines.
In some cases, VASP has to perform a unitary transformation of the current orbitals. This is done using a work array CBLOCK and the following FORTRAN code:
DO 100 IBLOCK=0,NPL-1,NBLK
ILEN=MIN(NBLK,NPL-IBLOCK)
DO 200 N1=1,N
DO 200 M=1,ILEN
CBLOCK(M,N1)=C(M+IBLOCK,N1)
C(M+IBLOCK,N1)=0
200 CONTINUE
C C(IBLOCK+I,N)=SUM_(J,K) CH(I,K) CBLOCK(K,N)
CALL ZGEMM ('N', 'N', ILEN, N, N, (1.,0.), CBLOCK, NBLK, CH, N,
& (1.,0.), C(IBLOCK+1,1), NDIM)
100 CONTINUE
ZGEMM is the matrix [math]\displaystyle{ \times }[/math] matrix multiplication command of the BLAS package. The task performed by this call is indicated by the comment line written above the ZGEMM call. Generally NBLK=16 or 32 is large enough for super-scalar machines. A large value might be necessary on vector machines for optimal performance (NBLK=128).