git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14220 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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sjplimp
@ -15,10 +15,10 @@
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Contributing authors: Stephen Foiles, Aidan Thompson (SNL)
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------------------------------------------------------------------------- */
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#include "math.h"
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#include "stdio.h"
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#include "stdlib.h"
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#include "string.h"
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#include <math.h>
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#include <stdio.h>
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#include <stdlib.h>
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#include <string.h>
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#include "pair_zbl.h"
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#include "atom.h"
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#include "comm.h"
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@ -33,7 +33,7 @@
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#include "memory.h"
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#include "error.h"
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// From J.F. Zeigler, J. P. Biersack and U. Littmark,
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// From J.F. Zeigler, J. P. Biersack and U. Littmark,
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// "The Stopping and Range of Ions in Matter" volume 1, Pergamon, 1985.
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using namespace LAMMPS_NS;
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@ -117,7 +117,7 @@ void PairZBL::compute(int eflag, int vflag)
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if (rsq > cut_innersq) {
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t = r - cut_inner;
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fswitch = t*t *
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fswitch = t*t *
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(sw1[itype][jtype] + sw2[itype][jtype]*t);
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fpair += fswitch;
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}
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@ -136,7 +136,7 @@ void PairZBL::compute(int eflag, int vflag)
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evdwl = e_zbl(r, itype, jtype);
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evdwl += sw5[itype][jtype];
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if (rsq > cut_innersq) {
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eswitch = t*t*t *
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eswitch = t*t*t *
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(sw3[itype][jtype] + sw4[itype][jtype]*t);
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evdwl += eswitch;
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}
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@ -275,7 +275,7 @@ double PairZBL::single(int i, int j, int itype, int jtype, double rsq,
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fforce = dzbldr(r, itype, jtype);
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if (rsq > cut_innersq) {
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t = r - cut_inner;
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fswitch = t*t *
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fswitch = t*t *
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(sw1[itype][jtype] + sw2[itype][jtype]*t);
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fforce += fswitch;
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}
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@ -284,7 +284,7 @@ double PairZBL::single(int i, int j, int itype, int jtype, double rsq,
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phi = e_zbl(r, itype, jtype);
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phi += sw5[itype][jtype];
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if (rsq > cut_innersq) {
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eswitch = t*t*t *
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eswitch = t*t*t *
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(sw3[itype][jtype] + sw4[itype][jtype]*t);
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phi += eswitch;
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}
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@ -297,7 +297,7 @@ double PairZBL::single(int i, int j, int itype, int jtype, double rsq,
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------------------------------------------------------------------------- */
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double PairZBL::e_zbl(double r, int i, int j) {
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double d1aij = d1a[i][j];
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double d2aij = d2a[i][j];
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double d3aij = d3a[i][j];
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@ -343,9 +343,9 @@ double PairZBL::dzbldr(double r, int i, int j) {
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sum_p -= c2*d2aij*e2;
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sum_p -= c3*d3aij*e3;
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sum_p -= c4*d4aij*e4;
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double result = zzeij*(sum_p - sum*rinv)*rinv;
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return result;
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}
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@ -381,15 +381,15 @@ double PairZBL::d2zbldr2(double r, int i, int j) {
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sum_pp += c2*e2*d2aij*d2aij;
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sum_pp += c3*e3*d3aij*d3aij;
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sum_pp += c4*e4*d4aij*d4aij;
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double result = zzeij*(sum_pp + 2.0*sum_p*rinv +
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double result = zzeij*(sum_pp + 2.0*sum_p*rinv +
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2.0*sum*rinv*rinv)*rinv;
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return result;
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}
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/* ----------------------------------------------------------------------
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calculate the i,j entries in the various coeff arrays
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calculate the i,j entries in the various coeff arrays
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------------------------------------------------------------------------- */
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void PairZBL::set_coeff(int i, int j, double zi, double zj)
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@ -400,51 +400,51 @@ void PairZBL::set_coeff(int i, int j, double zi, double zj)
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d3a[i][j] = d3*ainv;
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d4a[i][j] = d4*ainv;
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zze[i][j] = zi*zj*force->qqr2e*force->qelectron*force->qelectron;
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d1a[j][i] = d1a[i][j];
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d2a[j][i] = d2a[i][j];
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d3a[j][i] = d3a[i][j];
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d4a[j][i] = d4a[i][j];
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zze[j][i] = zze[i][j];
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// e = t^3 (sw3 + sw4*t) + sw5
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// e = t^3 (sw3 + sw4*t) + sw5
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// = A/3*t^3 + B/4*t^4 + C
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// sw3 = A/3
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// sw4 = B/4
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// sw3 = A/3
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// sw4 = B/4
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// sw5 = C
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// dedr = t^2 (sw1 + sw2*t)
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// dedr = t^2 (sw1 + sw2*t)
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// = A*t^2 + B*t^3
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// sw1 = A
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// sw2 = B
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// sw1 = A
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// sw2 = B
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// de2dr2 = 2*A*t + 3*B*t^2
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// Require that at t = tc:
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// e = -Fc
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// dedr = -Fc'
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// d2edr2 = -Fc''
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// d2edr2 = -Fc''
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// Hence:
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// A = (-3Fc' + tc*Fc'')/tc^2
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// B = ( 2Fc' - tc*Fc'')/tc^3
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// C = -Fc + tc/2*Fc' - tc^2/12*Fc''
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double tc = cut_global - cut_inner;
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double fc = e_zbl(cut_global, i, j);
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double fcp = dzbldr(cut_global, i, j);
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double fcpp = d2zbldr2(cut_global, i, j);
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double swa = (-3.0*fcp + tc*fcpp)/(tc*tc);
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double swb = ( 2.0*fcp - tc*fcpp)/(tc*tc*tc);
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double swc = -fc + (tc/2.0)*fcp - (tc*tc/12.0)*fcpp;
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double swc = -fc + (tc/2.0)*fcp - (tc*tc/12.0)*fcpp;
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sw1[i][j] = swa;
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sw2[i][j] = swb;
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sw3[i][j] = swa/3.0;
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sw4[i][j] = swb/4.0;
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sw5[i][j] = swc;
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sw1[j][i] = sw1[i][j];
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sw2[j][i] = sw2[i][j];
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sw3[j][i] = sw3[i][j];
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