2 ! { dg
-options
"-O2 -funroll-loops" }
4 SUBROUTINE EFPGRD
(IFCM
,NAT
,NVIB
,NPUN
,FCM
,
5 * DEN
,GRD
,ENG
,DIP
,NVST
,NFTODO
,LIST
)
6 IMPLICIT DOUBLE PRECISION (A
-H
,O
-Z
)
7 DIMENSION DEN
(*),GRD
(*),ENG
(*),DIP
(*),LIST
(*)
8 PARAMETER (MXPT
=100, MXFRG
=50, MXFGPT
=MXPT*MXFRG
)
9 COMMON /FGRAD
/ DEF
(3,MXFGPT
),DEFT
(3,MXFRG
),TORQ
(3,MXFRG
),
12 CALL PUVIB
(IFCM
,IW
,.FALSE
.,NCOORD
,IVIB
,IATOM
,ICOORD
,
13 * ENG
(IENG
),GRD
(IGRD
),DIP
(IDIP
))
18 DEFT
(J
,IFRG
)=GRD
(INDX
+J
-1)