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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14409 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2016-01-11 16:01:39 +00:00
parent 06e04df4e3
commit 51745e2c95
2 changed files with 1325 additions and 1370 deletions
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2303
src/USER-SMTBQ/pair_smtbq.cpp
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src/USER-SMTBQ/pair_smtbq.h
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@ -55,26 +55,26 @@ protected:
double rmin,dr,ds; // table parameter
int kmax;
int Qstep; // Frenquence of charge resolution
double precision; // acurate of convergence
bigint Qstep; // Frequency of charge resolution
double precision; // acuracy of convergence
int loopmax; // max of interation
double cutmax; // max cutoff for all elements
int nelements; // # of unique elements
char **elements; // names of unique elements
char *QEqMode; // name of QEqMode
char *Bavard; // Verbose parameter
char *writepot; // write or not the electronegativity component
char *writeenerg; // write or not the energy component
char *QInitMode; // mode of initialization of charges
double zlim1QEq; // z limit for QEq equilibration
double zlim2QEq; // z limit for QEq equilibration
double QOxInit; // Initial charge for oxygen atoms (if the charge is not specified)
char *Bavard; // Verbose parameter
char *writepot; // write or not the electronegativity component
char *writeenerg; // write or not the energy component
char *QInitMode; // mode of initialization of charges
double zlim1QEq; // z limit for QEq equilibration
double zlim2QEq; // z limit for QEq equilibration
double QOxInit; // Initial charge for oxygen atoms (if the charge is not specified)
int *map; // mapping from atom types to elements
int nparams; // # of stored parameter sets
int maxparam; // max # of parameter sets
int maxintparam; // max # of interaction sets
int maxintsm; // max # of interaction SM
int maxintparam; // max # of interaction sets
int maxintsm; // max # of interaction SM
double r1Coord,r2Coord;
Param *params; // parameter set for an I atom
Intparam *intparams; // parameter set for an I interaction
@ -179,8 +179,6 @@ protected:
double binm(int, int);
void caintgs (double, int, double *);
void cbintgs( double, int, double *);
double factorial(double);
// =====================================
// short range neighbor list