C ******************************** C GLOBAL VARIABLES OF FitAll V3.0 C ******************************** IMPLICIT NONE INTEGER MMO,MMS,MMT,MMF,MME,MMA,MMI,MSC,MAC,MMC,MZK, A MBK,MMB,MSG,MMD,NTO,NOP PARAMETER (MMO=32,MMS=128,MMT=2,MMF=30,MME=64,MMA=9, A MMI=128,MSC=64,MAC=128,MMC=MMA,MZK=1024,MBK=8, A MMB=4*MMA,MSG=8,MMD=4*MMA,NTO=24,NOP=64) DOUBLE PRECISION G0,EXPONENT,EPS,PI,VACUUM_PM, A ELECTRON_CHARGE,ENERGY_TO_EV PARAMETER (G0=4.4165281974,EXPONENT=1.5,EPS=1D-6, A PI=3.14159265358979323846D0,VACUUM_PM= A 8.854187817D-12,ELECTRON_CHARGE=1.602176454D-19, A ENERGY_TO_EV=ELECTRON_CHARGE*1D10/4/PI/VACUUM_PM) C ------------------------------------------------------------ C MMO: MAXIMUM NUMBER OF OBJECT GROUPS C MMS: MAXIMUM NUMBER OF REALIZED STRUCTURES C MMT: MAXIMUM NUMBER OF ATOMIC TYPES C MMF: MAXIMUM NUMBER OF DEFORMATION MODES C MME: MAXIMUM NUMBER OF ELEMENTS IN A DEFORMATION MODE C MMA: MAXIMUM NUMBER OF ATOMS PER UNIT CELL C MMI: MAXIMUM NUMBER OF UNIQUE INTERACTIONS IN THE SYSTEM C MSC: MAXIMUM NUMBER OF SCREENING ATOMS PER INTERACTION C MAC: MAXIMUM NUMBER OF PAIR IMAGE INTERACTIONS C MMC: MAXIMUM NUMBER OF EQUIVALENT ATOMIC CLASSES C MZK: MAXIMUM NUMBER OF INTEGRATION K-POINTS FOR OBJECTS C MBK: MAXIMUN NUMBER OF TARGET K-POINTS FOR BAND STRUCTURES C MMB: MAXIMUN NUMBER OF BANDS TO FIT FOR EACH TARGET K-POINT C MSG: MAXIMUM NUMBER OF BAND SEGMENTS TO BE PLOTTED OUT C NTO: NUMBER OF ROWS ON THE GENERIC PARAMETER TABLE C NOP: NUMBER OF PARAMETERS FOR OPTIMIZATION C G0: COORDINATION NUMBER OF REFERENCE STRUCTURE (DIAMOND) C ------------------------------------------------------------ COMMON /INTEGER/ ITOT,MAXITER,IOFTEN,NPA(MMO),MYOBJ(MMS), A NTYPE(MMO,MMA),IT(3+MSC,MMI,MMS),NPHASE_OBJ(MMO,2), A NPHASE,NOBJ,NIT(MMS),NATOM(MMO,MMT),NCLASS(MMS), A MYCLASS(MMS,MMA),MEMCLASS(MMS,MMC),IDX(MMA,MMA), A NBKP(MMS),LINK(MMS),IA(MMS,MSG),IB(MMS,MSG), A NS(MMS,MSG),NBA(MMS,MBK),NTH(MMS,MBK,MMB), A NZKP(MMO),NDEF,NELE(MMF),IELE(MMF,MME) COMMON /DOUBLE/ CHARGE_TOLERANCE,RCUT(MMT,MMT,2),ES0(MMT), A EP0(MMT),A1(NTO),A2(NTO),A3(NTO),A4(NTO),B1(NTO,MMT), A B2(NTO,MMT),B3(NTO,MMT),DELTA(NTO,MMT,MMT),D(NTO,MMT), A F(NTO,MMT),CUT_ETA(2),CUT_INC(2),BOUND(NOP,2),T0(MMT), A C0,C1,C2,C3,C4,D0,D1,D2,D3,D4,RIGID_SHIFT,S_SI,S_C, A C_ES,C_EP,UTC(MMT),SUPPORT(MMT),SUPPORT_EXPONENT, A A(MMO,3,3),P(MMO,3,3),DET(MMO),AA(MMS),TAU(MMO,MMA,3), A G(MMS,MMA,MMT),R(5,1+MSC,MMI,MMS),QCLASS(MMS,MMC), A CHARGE_INI(MMS,MMA),ES(MMA),EP(MMA),PHI(MMA,MMT), A TM(MMA,MMA,MAC,4,4),DX(MMA,MMA,MAC,3),W(MMD),WB(MMS), A BKP(MMS,MBK,3),GAMMA_LDA(MMS),FERMI_LDA(MMS), A BWEIGHT(MMS,MBK,MMB),VOLUME_LDA(MMS),BAND_ERROR, A BTARGET(MMS,MBK,MMB),ZKP(MMO,MZK,4),ELIST(MMD*MZK), A EDEL,EFERMI(MMS),EWEIGHT(MMD*MZK),CHARGE(MMS,MMA), A CHARGE_NEW(MMS,MMA),EBS(MMS),EREP(MMS),EU(MMS), A ETB(MMS),CPS(MMS),GROUND_WEIGHT(MMO),COH_ERROR, A CURV_WEIGHT(MMO),DEF_WEIGHT(MMF),BAND_ERROR_RATIO, A S1(MMA),S2(MMA),S3(MMA),POTE_MATRIX(MMA*MMA), A TMP_CHARGE(MMA),OBJ_POTE_MATRIX(MMO,MMA*MMA) COMMON /COMPLEX/ Z(MMD,MMD),ZLIST(MMD,MMD*MZK) COMMON /LOGICAL/ WRAPPING_UP,FIX_EBS,DO_BAND, A USE_LAST_STEP_CHARGES,REAL_SPACE_CUTOFF COMMON /CHARACT/ BUF,NAME_PARA(NOP),NAME_ATOM(MMT),NAME(MMO), A NAME_BAND(MMS),NAME_DEF(MMF) DATA LP,LP_GR,LP_PARA /19,20,21/ EXTERNAL SIMPLE_EWALD,EWALD_POTENTIAL,TOTAL_EWALD_ENERGY INTEGER ITOT,MAXITER,IOFTEN,NPA,MYOBJ,NTYPE,IT,NPHASE_OBJ, A NPHASE,NOBJ,NIT,NATOM,NCLASS,MYCLASS,MEMCLASS,IDX, A NBKP,LINK,IA,IB,NS,NBA,NTH,NZKP,NDEF,NELE,IELE, A LP,LP_GR,LP_PARA DOUBLE PRECISION CHARGE_TOLERANCE,RCUT,ES0,EP0,A1,A2,A3, A A4,DELTA,B1,B2,B3,D,F,CUT_ETA,CUT_INC,BOUND,T0,C0, A C1,C2,C3,C4,D0,D1,D2,D3,D4,RIGID_SHIFT,S_SI,S_C, A C_ES,C_EP,UTC,SUPPORT,SUPPORT_EXPONENT,A,P,DET,AA, A TAU,G,R,QCLASS,CHARGE_INI,ES,EP,PHI,TM,DX,W,WB,BKP, A GAMMA_LDA,FERMI_LDA,BWEIGHT,VOLUME_LDA,BTARGET, A BAND_ERROR,ZKP,ELIST,EDEL,EFERMI,EWEIGHT,CHARGE, A CHARGE_NEW,EBS,EREP,EU,ETB,CPS,GROUND_WEIGHT, A CURV_WEIGHT,DEF_WEIGHT,BAND_ERROR_RATIO,COH_ERROR, A S1,S2,S3,POTE_MATRIX,TMP_CHARGE,OBJ_POTE_MATRIX, A EWALD_POTENTIAL,TOTAL_EWALD_ENERGY COMPLEX*16 Z,ZLIST LOGICAL WRAPPING_UP,FIX_EBS,DO_BAND,USE_LAST_STEP_CHARGES, A REAL_SPACE_CUTOFF CHARACTER *70 BUF,NAME_PARA,NAME_ATOM,NAME,NAME_DEF,NAME_BAND