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FUNCTION CAPCOR(NAT,NFIRST,NLAST,NUMAT,P,H)
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
DIMENSION P(*), H(*), NFIRST(NUMAT), NLAST(NUMAT), NAT(NUMAT)
******************************************************************
*
* CORRECTION TO ELECTRONIC ENERGY DUE TO CAPPED BONDS
*
******************************************************************
SUM=0.D0
DO 40 I=1,NUMAT
NI=NAT(I)
IL=NFIRST(I)
IU=NLAST(I)
IF(NI.EQ.102) THEN
C
C DO ENTIRE ROW - NO NEED TO CHECK FURTHER.
C
J=(NLAST(I)*(NLAST(I)+1))/2
II=IU-1
DO 10 K=1,II
J=J-1
10 SUM=SUM+P(J)*H(J)
ELSE
DO 30 J=1,I
JL=NFIRST(J)
IF(NAT(J).EQ.102)THEN
DO 20 K=IL,IU
KK=(K*(K-1))/2+JL
20 SUM=SUM+P(KK)*H(KK)
ENDIF
30 CONTINUE
ENDIF
40 CONTINUE
C
C DOUBLE SUM SINCE WE ONLY CALCULATED LOWER HALF, AND CAPCOR
C WILL APPEAR IN 1/2*P(H+F). ONLY H PART OF F WILL BE USED.
CAPCOR=-SUM*2.D0
RETURN
END
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