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Switched econv to use qqr2e

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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10794 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
athomps
2013-09-17 17:34:09 +00:00
parent bc74253621
commit fe7ae37d52
2 changed files with 14 additions and 6 deletions
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14
src/pair_zbl.cpp
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@ -240,6 +240,10 @@ 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;
} }
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
@ -273,9 +277,17 @@ double PairZBL::init_one(int i, int j)
// sw1 = A // sw1 = A
// sw2 = B // sw2 = B
// de2dr2 = 2*A*t + 3*B*t^2
// Require that at t = tc:
// e = -Fc
// dedr = -Fc'
// d2edr2 = -Fc''
// Hence:
// A = (-3Fc' + tc*Fc'')/tc^2 // A = (-3Fc' + tc*Fc'')/tc^2
// B = ( 2Fc' - tc*Fc'')/tc^3 // B = ( 2Fc' - tc*Fc'')/tc^3
// C = = -Fc + tc/2*Fc' - tc^2/12*Fc'' // C = -Fc + tc/2*Fc' - tc^2/12*Fc''
double tc = cut_global - cut_inner; double tc = cut_global - cut_inner;
double fc = e_zbl(cut_global, i, j); double fc = e_zbl(cut_global, i, j);

6
src/pair_zbl.h
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@ -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; double cut_globalsq, cut_innersq, econv;
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;
@ -62,10 +62,6 @@ namespace PairZBLConstants {
static const double d2 = 0.40290; static const double d2 = 0.40290;
static const double d3 = 0.94229; static const double d3 = 0.94229;
static const double d4 = 3.19980; static const double d4 = 3.19980;
// units: e^2/angstrom = 2*Ryd*bohr
static const double econv = 2.0*13.6058*0.529177;
} }
} }