SUBROUTINE TTTT(N,ALPHA,A,G,NAT,ICO,R) C Transforms A and G to local origins (ICO=1) or common origin (ICO=2); C sets A and G to zero for ICO=3. C R supposed to be passed in in A C IMPLICIT REAL*8 (A-H,O-Z) IMPLICIT INTEGER*4 (I-N) PARAMETER (MX=600) DIMENSION ALPHA(N,3,3),G(N,3,3),A(N,3,3,3),R(3,NAT),X(3,MX) C C transfer into atomic coordinates: DO 5 I=1,3 DO 5 J=1,NAT 5 X(I,J)=R(I,J)/0.529177D0 C IF(ICO.EQ.1)SIGN=1.0 IF(ICO.EQ.2)SIGN=-1.0 IF(ICO.EQ.3)SIGN=0.0 W=1.0 C supposedly the static limit G/w is calculated C DO 2 IA=1,3 DO 2 IB=1,3 DO 2 L=1,NAT DO 2 IE=1,3 IIND=3*(L-1)+IE SUM=0.0 DO 1 IG=1,3 DO 1 ID=1,3 1 SUM=SUM+SIGN*(0.5*W)*EPS(IB,IG,ID)*X(IG,L)*ALPHA(IIND,IA,ID) G(IIND,IA,IB)=G(IIND,IA,IB)+SUM IF(ICO.EQ.3)G(IIND,IA,IB)=0.0 2 CONTINUE IF(ICO.EQ.1)WRITE(3,*)' G transformed into atomic origins' IF(ICO.EQ.2)WRITE(3,*)' G transformed into common origin' IF(ICO.EQ.3)WRITE(3,*)' G set to zero' C DO 3 IA=1,3 DO 3 IB=1,3 DO 3 IC=1,3 DO 3 L=1,NAT DO 3 IE=1,3 IIND=3*(L-1)+IE SUM=0.0 IF(IB.EQ.IC)THEN DO 4 ID=1,3 4 SUM=SUM+X(ID,L)*ALPHA(IIND,IA,ID)*SIGN ENDIF A(IIND,IA,IB,IC)=A(IIND,IA,IB,IC)+SUM 1-1.5*SIGN*(X(IB,L)*ALPHA(IIND,IA,IC)+X(IC,L)*ALPHA(IIND,IA,IB)) IF(ICO.EQ.3)A(IIND,IA,IB,IC)=0.0 3 CONTINUE IF(ICO.EQ.1)WRITE(3,*)' A transformed into atomic origins' IF(ICO.EQ.2)WRITE(3,*)' A transformed into common origin' IF(ICO.EQ.3)WRITE(3,*)' A set to zero' RETURN END