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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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387
src/USER-SMTBQ/pair_smtbq.cpp
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src/USER-SMTBQ/pair_smtbq.h
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@ -55,8 +55,8 @@ 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
@ -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