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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2557 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2009-02-06 17:05:16 +00:00
parent 5eae31392e
commit 01d69865c4
2 changed files with 22 additions and 13 deletions
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33
src/REAX/pair_reax.cpp
View File

@ -810,12 +810,11 @@ void PairREAX::unpack_reverse_comm(int n, int *list, double *buf)
w[j] += buf[m++];
}
}
/* ---------------------------------------------------------------------- */
/* ---------------------------------------------------------------------- */
/* ---------------------Charge Equilibation Caculation------------------- */
/* ---------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
charge equilibration routines
------------------------------------------------------------------------- */
/* ---------------------------------------------------------------------- */
void PairREAX::taper_setup()
@ -840,6 +839,8 @@ void PairREAX::taper_setup()
7.0e0*swa*swb3*swb3+swb3*swb3*swb)/d7;
}
/* ---------------------------------------------------------------------- */
double PairREAX::taper_E(const double &r, const double &r2)
{
double r3;
@ -848,6 +849,8 @@ double PairREAX::taper_E(const double &r, const double &r2)
swc1*r+swc0;
}
/* ---------------------------------------------------------------------- */
double PairREAX::taper_F(const double &r, const double &r2)
{
double r3;
@ -856,7 +859,10 @@ double PairREAX::taper_F(const double &r, const double &r2)
4.0e0*swc4*r3+3.0e0*swc3*r2+2.0e0*swc2*r+swc1;
}
// Compute current charge distributions based on the charge equilibration
/* ----------------------------------------------------------------------
compute current charge distributions based on the charge equilibration
------------------------------------------------------------------------- */
void PairREAX::compute_charge(double &energy_charge_equilibration)
{
@ -1097,7 +1103,8 @@ void PairREAX::compute_charge(double &energy_charge_equilibration)
}
// Call the CG solver
/* ---------------------------------------------------------------------- */
void PairREAX::charge_reax(const int & nlocal, const int & nghost,
double ch[], double aval[], int acol_ind[],
int arow_ptr[], double elcvec[])
@ -1108,11 +1115,13 @@ void PairREAX::charge_reax(const int & nlocal, const int & nghost,
cg_solve(nlocal, nghost, aval, acol_ind, arow_ptr, ch, elcvec);
}
// Conjugate gradient solver for linear systems
/* ----------------------------------------------------------------------
CG solver for linear systems
------------------------------------------------------------------------- */
void PairREAX::cg_solve(const int & nlocal, const int & nghost,
double aval[], int acol_ind[], int arow_ptr[],
double x[], double b[])
{
double one, zero, rho, rho_old, alpha, beta, gamma;
int iter, maxiter;
@ -1238,7 +1247,10 @@ void PairREAX::cg_solve(const int & nlocal, const int & nghost,
delete []q;
}
// Sparse maxtrix operations
/* ----------------------------------------------------------------------
sparse maxtrix operations
------------------------------------------------------------------------- */
void PairREAX::sparse_product(const int & n, const int & nlocal,
const int & nghost,
double aval[], int acol_ind[], int arow_ptr[],
@ -1274,5 +1286,4 @@ void PairREAX::sparse_product(const int & n, const int & nlocal,
r[jj] += aval[j]*x[i];
}
}
}

2
src/REAX/pair_reax.h
View File

@ -82,8 +82,6 @@ class PairREAX : public Pair {
void charge_reax(const int &, const int &, double[],
double[], int[], int[], double[]);
double get_cutghost_midpoint() {} // to update cutghost in REAX
};
}