23 lines
650 B
Fortran
23 lines
650 B
Fortran
! { dg-do compile }
|
|
! { dg-options "-O2" }
|
|
SUBROUTINE CASHES(E,HESS,FC,FA,NORB,NPR)
|
|
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
|
|
PARAMETER (MXAO=2047)
|
|
DIMENSION HESS(NPR),E(NORB,*),FC(*),FA(*)
|
|
COMMON /IJPAIR/ IA(MXAO)
|
|
COMMON /MCPAR / NFZC,NCORBS,NCI,NORBS,NORBX,NUM
|
|
K=0
|
|
DO 200 IU = 1,NORB - NCORBS
|
|
I = IU + NCORBS
|
|
II=IA(I)+I
|
|
DO 100 J = 1,NCORBS
|
|
IF (I.GT.NORBS) THEN
|
|
HESS(K)=FC(II) + FA(II) - E(J,J)
|
|
ELSE
|
|
HESS(K)=FA(II) - E(I,I) - E(J,J) + FC(JJ) + FA(JJ)
|
|
END IF
|
|
100 CONTINUE
|
|
200 CONTINUE
|
|
RETURN
|
|
END
|