C PROGRAM SQUARE IMPLICIT REAL*8(A-H, O-Z) PARAMETER(NDIM =50) PARAMETER(NDIM2 = NDIM*NDIM) PARAMETER(PI =3.1415926D0) PARAMETER(SML = 0.1D-5) DIMENSION FF(0:NDIM, 0:NDIM) DIMENSION XX(0:NDIM), YY(0:NDIM) DIMENSION RX(0:NDIM2), RY(0:NDIM2) DIMENSION PX(0:NDIM, 0:NDIM), PY(0:NDIM, 0:NDIM) C C ***** INPUT ATOM POSITION WITHIN A CELL ***** C READ(5,*) NLAT, AA, NG WRITE(6,2010) NLAT 2010 FORMAT('# LATTICE SIZE=',I4) WRITE(6,2011) AA 2011 FORMAT('# LATTICE CONSTANT=',F7.4) WRITE(6,2012) NG 2012 FORMAT('# CALCULATED K-RANGE =', I4, ' x G') READ(5,*) NATOM WRITE(6,2020) NATOM 2020 FORMAT('# NUMBER OF ATOMS PER CELL=',I4) DO 10 I = 0, NATOM-1 READ(5,*) XX(I), YY(I) WRITE(6,2030) XX(I), YY(I) 2030 FORMAT('# ',2F6.2) 10 CONTINUE C C ***** SET ATOM COORDINATES ***** C J = 0 DO 20 IY = 0, NLAT-1 DO 20 IX = 0, NLAT-1 DO 20 IN = 0, NATOM - 1 J = J + 1 RX(J) = AA*(DFLOAT(IX) + XX(IN)) RY(J) = AA*(DFLOAT(IY) + YY(IN)) 20 CONTINUE JN = J WRITE(6,2040) JN 2040 FORMAT('# JN=',I4) C C ***** SET K-SPACE MESH COORDINATES ***** C GG = 2.D0*PI/AA DP = 1.D0/DFLOAT(NLAT) PMIN = -DFLOAT(NG) NP = 2*NG*NLAT DO 30 IY = 0, NP DO 30 IX = 0, NP PX(IX,IY) = PMIN + DP*DFLOAT(IX) PY(IX,IY) = PMIN + DP*DFLOAT(IY) 30 CONTINUE C C ***** CALCULATE STRUCTURE FACTOR ***** C DNN = 1.D0/DFLOAT(JN) DO 40 JY = 0, NP DO 40 JX = 0, NP PPX = GG*PX(JX, JY) PPY = GG*PY(JX, JY) WRE = 0.D0 WIM = 0.D0 DO 50 J = 1, JN RRX = RX(J) RRY = RY(J) WRE = WRE + DCOS(PPX*RRX+PPY*RRY) WIM = WIM + DSIN(PPX*RRX+PPY*RRY) 50 CONTINUE FF(JX, JY) = (WRE*WRE + WIM*WIM)*DNN 40 CONTINUE C C ***** OUTPUT RESULTS ***** C DO 60 JY = 0, NP DO 60 JX = 0, NP WRITE(6,1010) PX(JX, JY), PY(JX, JY), FF(JX, JY) 60 CONTINUE 1010 FORMAT(3E15.6) STOP END 入力ファイル例: 12 2.D0 2 1 0.D0 0.D0