PROGRAM EATEN IMPLICIT REAL*8 (A-H,O-Z) PARAMETER (N0=900) REAL*8 PP(N0,3,3),JJ(N0,3,3),PV(N0,3,3),I0(N0,3,3) c WRITE(*,*)' ZERO-OUT ATOM CONTRIBUTIONS IN FILE.TEN' OPEN(15,FILE='FILE.TEN',STATUS='OLD') READ (15,*)NOAT DO 10 L=1,NOAT DO 10 J=1,3 10 READ (15,*) (PP(L,J,I),I=1,3) DO 220 L=1,NOAT DO 220 J=1,3 220 READ (15,*) (I0(L,J,I),I=1,3) DO 230 L=1,NOAT DO 230 J=1,3 230 READ (15,*) (JJ(L,J,I),I=1,3) DO 100 L=1,NOAT DO 100 J=1,3 100 READ (15,*) (PV(L,J,I),I=1,3) CLOSE(15) WRITE(*,*)' Dipole derivatives read in,',NOAT,' atoms.' WRITE(*,*) 999 write(6,*)'Atom to zero-out (negative to end):' read(5,*)L if(L.gt.0)then DO 140 i=1,3 DO 140 j=1,3 I0 (L,i,j) = 0.0d0 JJ (L,i,j) = 0.0d0 PV (L,i,j) = 0.0d0 140 PP (L,i,j) = 0.0d0 goto 999 endif CALL WRITETEN(N0,PP,I0,JJ,PV,NOAT) stop end SUBROUTINE WRITETEN(N0,P,A,AJ,PV,NAT) IMPLICIT INTEGER*4 (I-N) IMPLICIT REAL*8(A-H,O-Z) DIMENSION P(N0,3,3),A(N0,3,3),PV(N0,3,3),AJ(N0,3,3) OPEN(15,FILE='FILE.TEN') WRITE(15,1500) NAT,NAT-6,0 1500 FORMAT(3I5) DO 10 L=1,NAT DO 10 J=1,3 10 WRITE(15,1501) (P(L,J,I),I=1,3),L 1501 FORMAT(3F14.8,I5) DO 221 L=1,NAT DO 221 J=1,3 221 WRITE(15,1501) (A(L,J,I),I=1,3),L DO 230 L=1,NAT DO 230 J=1,3 230 WRITE(15,1501) (AJ(L,J,I),I=1,3),L DO 100 L=1,NAT DO 100 J=1,3 100 WRITE(15,1501) (PV(L,J,I),I=1,3),L WRITE(*,*)' Dipole derivatives written into FILE.TEN' CLOSE(15) RETURN END C