C GLOBAL INTERNAL VARIABLES OF FitAll V1.1 IMPLICIT DOUBLE PRECISION (A-H,O-Z) PARAMETER (MMO=32,MMS=128,MMT=2,MMF=16,MME=64) PARAMETER (MMA=4,MMP=512,MAC=128) PARAMETER (MZK=1024,MBK=8,MMB=4*MMA,MSG=8,MMD=4*MMA) PARAMETER (NTO=25,NOP=52,G0=4.41022) PARAMETER (PI=3.14159265358979323846D0,EPS=1D-6) PARAMETER (ELECTRON_CHARGE=1.602176454D-19) PARAMETER (VACUUM_PERMITTIVITY=8.854187817D-12) PARAMETER (ENERGY_TO_EV= A ELECTRON_CHARGE*1D10/4/PI/VACUUM_PERMITTIVITY) 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 MMP: MAXIMUM NUMBER OF REALIZED PARTICLES C MAC: MAXIMUM NUMBER OF PAIR IMAGE INTERACTIONS 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 /CONTROL/ ITOT,MAXITER,IOFTEN,WRAPPING_UP,FIX_EBS,DO_EBS COMMON /PARAMETER/ ES0(MMT),EP0(MMT),A1(NTO),A2(NTO),A3(NTO), A A4(NTO),DELTA(NTO,MMT,MMT),B1(NTO,MMT),B2(NTO,MMT), A B3(NTO,MMT),D(NTO,MMT),F(NTO,MMT),RCUT(MMT,MMT,2), A BOUND(NOP,2),T0(MMT),C0,C1,C2,C3,C4,D0,D1,D2,D3, A D4,RIGID_SHIFT,S_SI,S_C,NAME_PARA(NOP) COMMON /STRUCTURE/ A(MMO,3,3),P(MMO,3,3),DET(MMO),AA(MMS), A TAU(MMO,MMA,3),X(MMS,MMP,3),R(MMS,MMA,MMP), A G(MMS,MMA,MMT),IPT(MMS,MMP),NPA(MMO),MYOBJ(MMS), A NPP(MMS),NTYPE(MMO,MMA),NPHASE_OBJ(MMO,2), A NPHASE,NOBJ,NAME(MMO) COMMON /BAND/ ES(MMA),EP(MMA),PHI(MMA,MMT),TM(MMA,MMA,MAC,4,4), A DX(MMA,MMA,MAC,3),W(MMD),Z(MMD,MMD),IDX(MMA,MMA) COMMON /BAND_FITTING/ WB(MMS),BKP(MMS,MBK,3),NBKP(MMS), A LINK(MMS),IA(MMS,MSG),IB(MMS,MSG),NS(MMS,MSG), A GAMMA_LDA(MMS),FERMI_LDA(MMS),NBA(MMS,MBK), A NTH(MMS,MBK,MMB),BWEIGHT(MMS,MBK,MMB), A BTARGET(MMS,MBK,MMB),NAME_BAND(MMS),BAND_ERROR COMMON /COH/ ZKP(MMO,MZK,4),NZKP(MMO),ELIST(MMD*MZK), A EDEL,EFERMI(MMS),EWEIGHT(MMD*MZK), A ZLIST(MMD,MMD*MZK),CHARGE(MMS,MMA),EBS(MMS), A EREP(MMS),EC(MMS),ETB(MMS),CPS(MMS) COMMON /COH_FITTING/ GROUND_WEIGHT(MMO),CURV_WEIGHT(MMO), A DEF_WEIGHT(MMF),NDEF,NELE(MMF),IELE(MMF,MME), A BAND_ERROR_RATIO,NAME_DEF(MMF),COH_ERROR LOGICAL WRAPPING_UP,FIX_EBS,DO_EBS COMPLEX*16 Z,ZLIST CHARACTER *70 BUF,NAME_PARA,NAME,NAME_DEF,NAME_BAND DATA LP,LP_PARA /19,20/