a variacional del estado de transición a la - Páxinas persoais - USC ...

144 C.2. CONFORATE* * * * * * * * * * * * *** AT THIS POINT THE ARRAY ’E’ CONTAINS THE UN-ORDERED EIGENVALUES** * * * * * * * * * * * *CSTRAIGHT SELECTION SORT OF EIGENVALUESSORTER=1.D0IF(IORD.LT.0) SORTER=-1.D0J=N170 L=1II=1LL=1DO 190 I=2,JIF((E(I)-E(L))*SORTER .GT. 0.D0) GOTO 180L=IGOTO 190180 II=ILL=L190 CONTINUEIF(II.EQ.LL) GOTO 200WW=E(LL)E(LL)=E(II)E(II)=WW200 J=II-1IF(J.GE.2) GOTO 170210 IF(M.EQ.0) RETURN**************** ORDERING OF EIGENVALUES COMPLETE.***************CCINVERSE-ITERATION FOR EIGENVECTORSFN=FLOAT(N)EPS1=1.D-5SEPS=SQRT(EPS)EPS2=0.05D0RN=0.D0RA=EPS*0.6180339887485D00.618... IS THE FIBONACCI NUMBER (-1+SQRT(5))/2.IG=1DO 430 I=1,MIM1=I-1DO 220 J=1,NW(3,J)=0.D0W(4,J)=W(1,J)W(5,J)=V(J,M)-E(I)RN=RN+RAIF(RN.GE.EPS) RN=RN-EPS220 V(J,I)=RNDO 250 J=1,NM1IF(ABS(W(5,J)).GE.ABS(W(1,J))) GOTO 230W(2,J)=-W(5,J)/W(1,J)W(5,J)=W(1,J)T=W(5,J+1)W(5,J+1)=W(4,J)W(4,J)=TW(3,J)=W(4,J+1)