C=============== C C Diffusion Anisotropy.inc C C by Nico Tjandra June 1997 C=============== INTEGER MAXDANICLASSES PARAMETER (MAXDANICLASSES = 10) C C arrays that hold anisotropy info C anisassndx tells ending index of the anis_x arrays (below) C for each class. C anisforces holds k1 and anisswitches holds k2 for each class C anisclasstypes holds the type of each class C C these are small enough not to bother with the heap. C INTEGER DANIASSNDX (MAXDANICLASSES), DANISWITCHES(MAXDANICLASSES) REAL DANIFORCES (MAXDANICLASSES), DANICOEF0 (MAXDANICLASSES) REAL DANICOEF1 (MAXDANICLASSES), DANICOEF2 (MAXDANICLASSES) REAL DANICOEF3 (MAXDANICLASSES), DANICOEF4 (MAXDANICLASSES) CHARACTER*8 DANICLASSNAMES (MAXDANICLASSES) LOGICAL PRINTCLASS(MAXDANICLASSES) C C maxanis = number of slots set aside for anisotropy assignments C ndani = total number of anisotropy entered C INTEGER MAXDANI, NDANI, NCLASSES, CURCLASS C C pointers to arrays to hold atom numbers, Anis-obs, and C error for each aniostropy assignment C INTEGER DANIIPTR, DANIJPTR, DANIKPTR, DANILPTR, DANIMPTR, & DANINPTR, & DANIOBSPTR, & DANIERRPTR, CALCDANIPTR C C these names are for convenience C INTEGER RELAX, MISC PARAMETER (RELAX = 1) PARAMETER (MISC = 2) C C input modes C INTEGER MODE, NEW, UPDATE PARAMETER (NEW = 1) PARAMETER (UPDATE = 2) C C potential types C INTEGER POTENTIAL, SQUARE, HARMONIC PARAMETER (SQUARE = 1) PARAMETER (HARMONIC = 2) C C parameters as set up in ETOR C C===>parameter MCONST truncates the reciprocals and makes sure C===>we don't devide by zero DOUBLE PRECISION MCONST PARAMETER (MCONST=0.0001D0) C===>parameter EPS determines the absolute value of SIN(PHI) at C===>which we want to switch to the alternative computation for the C===>derivative DOUBLE PRECISION EPS PARAMETER (EPS=0.1D0) C C C common blocks C COMMON /CDANI/ DANICLASSNAMES COMMON /IDANI1/ DANIASSNDX, POTENTIAL, & MAXDANI, NDANI, DANISWITCHES, CURCLASS, NCLASSES COMMON /IDANI2/ DANIIPTR, DANIJPTR, DANIKPTR, DANILPTR, & DANIMPTR, DANINPTR, & DANIOBSPTR, DANIERRPTR, CALCDANIPTR, MODE COMMON /RDANI/ DANIFORCES, DANICOEF0, DANICOEF1, & DANICOEF2, DANICOEF3, DANICOEF4 COMMON /LDANI/ PRINTCLASS SAVE /CDANI/ SAVE /IDANI1/ SAVE /IDANI2/ SAVE /RDANI/ SAVE /LDANI/