c-----essential variables for fast-Hessian calculation c c-----size = number of steps in resolution integration c-----MdimD = number of points for distance tabulation c-----MdimB = number of points for ADP (always isoADP) tabulation integer size,MdimD,MdimB,dimD,dimB c c-----Dmin,Dmax = distance extremes c-----Bmin,Bmanx = ADP extremes real Dmin,Dmax,B_MIN,B_MAX,stripD,stripB c parameter (size = 120) parameter (MdimB = 121) parameter (Dmin = 0.) parameter (MdimD = 121) c-----list of elements to be tabulated and stored c-----positional real PP1(MdimD,MdimB,maxn_models),PP2(MdimD,MdimB,maxn_models) real PP1_pp(MdimD,MdimB,maxn_models) real PP2_pp(MdimD,MdimB,maxn_models) c-----isoADPs real BB(MdimD,MdimB,maxn_models) real BB_pp(MdimD,MdimB,maxn_models) c-----anisoADPs real UU1(MdimD,MdimB,maxn_models),UU2(MdimD,MdimB,maxn_models), & UU3(MdimD,MdimB,maxn_models),UU4(MdimD,MdimB,maxn_models) real UU1_pp(MdimD,MdimB,maxn_models) real UU2_pp(MdimD,MdimB,maxn_models), & UU3_pp(MdimD,MdimB,maxn_models),UU4_pp(MdimD,MdimB,maxn_models) c-----occupancy real OO(MdimD,MdimB,maxn_models) real OO_pp(MdimD,MdimB,maxn_models) c-----position-isoADPs real PB(MdimD,MdimB,maxn_models) real PB_pp(MdimD,MdimB,maxn_models) c-----position-anisoADPs real PU1(MdimD,MdimB,maxn_models),PU2(MdimD,MdimB,maxn_models) real PU1_pp(MdimD,MdimB,maxn_models) real PU2_pp(MdimD,MdimB,maxn_models) c-----position-occupancy real PO(MdimD,MdimB,maxn_models) real PO_pp(MdimD,MdimB,maxn_models) c-----isoADPs-anisoADPs (for mixed mode refinement) real BU1(MdimD,MdimB,maxn_models),BU2(MdimD,MdimB,maxn_models) real BU1_pp(MdimD,MdimB,maxn_models) real BU2_pp(MdimD,MdimB,maxn_models) c-----isoADPs-occupancy real BO(MdimD,MdimB,maxn_models) real BO_pp(MdimD,MdimB,maxn_models) c-----anisoADPs-occupancy real UO1(MdimD,MdimB,maxn_models),UO2(MdimD,MdimB,maxn_models) real UO1_pp(MdimD,MdimB,maxn_models) real UO2_pp(MdimD,MdimB,maxn_models) c COMMON /FAST_HESSIAN/PP1,PP2,BB,UU1,UU2,UU3,UU4,OO, & PB,PU1,PU2,PO,BU1,BU2,BO,UO1,UO2 COMMON /FAST_HESSIAN_pp/PP1_pp,PP2_pp,BB_pp,UU1_pp,UU2_pp,UU3_pp, & UU4_pp,OO_pp,PB_pp,PU1_pp,PU2_pp,PO_pp,BU1_pp,BU2_pp,BO_pp, & UO1_pp,UO2_pp COMMON /BEXTREME/B_MIN,B_MAX COMMON /HES_GRID/dimD,dimB,stripD,stripB c