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Date: Fri, 8 Jan 1999 11:52:25 -0600
From: wangcz@cyclops.ameslab.gov (Cai-Zhuang Wang)
Message-Id: <199901081752.LAA05850@cyclops.ameslab.gov>
Apparently-To: liju99@mit.edu

Hi Li Ju,

   The following is am example for determining the polynomial coefficients
COF(5) at every interation of fitting (Note: These coefficients are not
GUESS parameters, but they do give some feeback to MINA). If you are
confused about this part, I will implemented it after receiving 
the "simplified"-pure carbon code from you.     CZ

---------------------------------------------------------------------
  
      double precision function fe(guess)
      implicit double precision (a-h,o-z)    
      PARAMETER (mstt=71,MNS=15,nz=11,ngu=19)
      COMMON /FIRST/AA0(MSTT),EE0(MSTT),WEIGH(MSTT),EFIT(MSTT)
      COMMON /STRU/ RR0(MNS),EBS(MNS),FI(MNS),FIEPS(MNS)
      COMMON /PARA2/ COF(5),MST(nz),itot
      COMMON /DIAEBSS/ EBSS(MSTT),weighp(12) 
       common /sum/ sumk(nz+1),isumk
      DIMENSION res(mstt),fii(mstt),AIN(MSTT,5),COVMAT(5,5),U(MSTT)
      DIMENSION guess(ngu),res0(mstt),tmdeps(mstt),defit(7)
      write(6,45)(guess(i),i=1,ngu)
   45 format(1x,6e12.5)
      itot=itot+1
      JJ=0
      KK=0
      do 400 i=1,nz
      do 401 k=1,mst(i)
      KK=KK+1
      rr0(k)=aa0(KK)
  401 CONTINUE
      CALL diamondf(I,GUESS) 
c-------------------------------------------------
c   RES(JJ): REPULSIVE ENERGY
C   EEO(JJ): TOTAL COHESIVE ENERGY FROM LDA (or CORRECTED LDA)
C   EBSS(JJ): BAND STRUCTURE ENERGY FROM CALL diamondf
C   FII(JJ): THe variable of the polynomial: Sum of pair potential over j
c-----------------------------------------------------
      DO 400 J=1,MST(I)
      JJ=JJ+1
      RES(JJ)=EE0(JJ)-EBSS(JJ)
      res0(jj)=res(jj)
      FII(JJ)=FI(J)
  400 CONTINUE
cccccccccccccc for C(1) to be 0.d0 ccccccccc
      fii(mstt)=0.d0
      res0(mstt)=0.d0
      weigh(mstt)=1.d0
cccccccccccccccccccccccccccccccccccccccccccc
      DO 500 I=1,5
      DO 500 J=1,MSTT
      AIN(J,I)=FII(J)**(I-1)
  500 CONTINUE
      write(6,*)' cofficient of tail '
      CALL LINLSQ(1,MSTT,5,AIN,MSTT,COF,RES,WEIGH,COVMAT,5,RESM,U,IERR)
      write(6,*)(cof(i),i=1,5)
      FE=0.d0
      DO 600 I=1,MSTT
ccccccccccccccccccc
      ETWO=COF(1)+COF(2)*FII(I)+COF(3)*FII(I)**2+COF(4)*FII(I)**3
     X  +COF(5)*FII(I)**4
      FE=FE+(ETWO-RES0(I))**2*WEIGH(I)
      EFIT(I)=EBSS(I)+ETWO+tmdeps(i)
  600 CONTINUE
      FE=DSQRT(FE)
      return 
      END