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Extended to cover all units styles

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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10798 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
athomps
2013-09-17 19:09:29 +00:00
parent c659473d25
commit d11d8a4acb
2 changed files with 3 additions and 7 deletions
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8
src/pair_zbl.cpp
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@ -240,10 +240,6 @@ void PairZBL::init_style()
cut_innersq = cut_inner * cut_inner; cut_innersq = cut_inner * cut_inner;
cut_globalsq = cut_global * cut_global; cut_globalsq = cut_global * cut_global;
// metal units: e^2/angstrom = 2*Ryd*bohr
// econv = 2.0*13.6058*0.529177 = 14.3998;
// all units:
econv = force->qqr2e;
} }
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
@ -253,12 +249,12 @@ void PairZBL::init_style()
double PairZBL::init_one(int i, int j) double PairZBL::init_one(int i, int j)
{ {
double ainv = (pow(z[i],pzbl) + pow(z[j],pzbl))/a0; double ainv = (pow(z[i],pzbl) + pow(z[j],pzbl))/(a0*force->angstrom);
d1a[i][j] = d1*ainv; d1a[i][j] = d1*ainv;
d2a[i][j] = d2*ainv; d2a[i][j] = d2*ainv;
d3a[i][j] = d3*ainv; d3a[i][j] = d3*ainv;
d4a[i][j] = d4*ainv; d4a[i][j] = d4*ainv;
zze[i][j] = z[i]*z[j]*econv; zze[i][j] = z[i]*z[j]*force->qqr2e*force->qelectron*force->qelectron;
d1a[j][i] = d1a[i][j]; d1a[j][i] = d1a[i][j];
d2a[j][i] = d2a[i][j]; d2a[j][i] = d2a[i][j];

2
src/pair_zbl.h
View File

@ -37,7 +37,7 @@ class PairZBL : public Pair {
protected: protected:
double cut_global, cut_inner; double cut_global, cut_inner;
double cut_globalsq, cut_innersq, econv; double cut_globalsq, cut_innersq;
double *z; double *z;
double **d1a,**d2a,**d3a,**d4a,**zze; double **d1a,**d2a,**d3a,**d4a,**zze;
double **sw1,**sw2,**sw3,**sw4,**sw5; double **sw1,**sw2,**sw3,**sw4,**sw5;