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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10417 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2013-07-26 15:53:40 +00:00
parent ffe2d1096b
commit f086c6d5fb
5 changed files with 22 additions and 42 deletions
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1
src/KSPACE/pppm_stagger.h
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@ -60,6 +60,7 @@ class PPPMStagger : public PPPM {
double xl = x; double xl = x;
double yl = y; double yl = y;
double zl = z; double zl = z;
sx = sy = sz = 0.0;
for (int l = 0; l < order; l++) { for (int l = 0; l < order; l++) {
sx += gf_b2[order][l]*xl; sx += gf_b2[order][l]*xl;
sy += gf_b2[order][l]*yl; sy += gf_b2[order][l]*yl;

48
src/MANYBODY/pair_bop.cpp
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@ -165,7 +165,6 @@ PairBOP::PairBOP(LAMMPS *lmp) : Pair(lmp)
PairBOP::~PairBOP() PairBOP::~PairBOP()
{ {
int i;
if(allocated) { if(allocated) {
memory_theta_destroy(); memory_theta_destroy();
if (otfly==0) memory->destroy(cos_index); if (otfly==0) memory->destroy(cos_index);
@ -871,12 +870,12 @@ void PairBOP::sigmaBo()
int itype,jtype,ktype,kptype; int itype,jtype,ktype,kptype;
int bt_i,bt_j,bt_ij; int bt_i,bt_j,bt_ij;
int kp_index,same_ikp,same_jkp; int kp_index,same_ikp,same_jkp;
int same_kkp,same_jkpj; int same_kkp;
double AA,BB,CC,DD,EE,EE1,FF; double AA,BB,CC,DD,EE,EE1,FF;
double AAC,BBC,CCC,DDC,EEC,FFC,GGC; double AAC,BBC,CCC,DDC,EEC,FFC,GGC;
double AACFF,UT,bndtmp,UTcom; double AACFF,UT,bndtmp,UTcom;
double amean,gmean0,gmean1,gmean2,ps; double amean,gmean0,gmean1,gmean2,ps;
double gfactor1,gprime1,gsqprime,factorsq; double gfactor1,gprime1,gsqprime;
double gfactorsq,gfactor2,gprime2; double gfactorsq,gfactor2,gprime2;
double gfactorsq2,gsqprime2; double gfactorsq2,gsqprime2;
double gfactor3,gprime3,gfactor,rfactor; double gfactor3,gprime3,gfactor,rfactor;
@ -896,7 +895,6 @@ void PairBOP::sigmaBo()
int *type = atom->type; int *type = atom->type;
nlocal = atom->nlocal; nlocal = atom->nlocal;
int nall = nlocal+atom->nghost;
firstneigh = list->firstneigh; firstneigh = list->firstneigh;
numneigh = list->numneigh; numneigh = list->numneigh;
inum = list->inum; inum = list->inum;
@ -2150,6 +2148,7 @@ void PairBOP::sigmaBo()
//EEC is a modified form of (a) Eq. 33 //EEC is a modified form of (a) Eq. 33
EEC=(DDC-CCC)/(AAC+2.0*small1); EEC=(DDC-CCC)/(AAC+2.0*small1);
AACFF=1.0/(AAC+2.0*small1);
for(m=0;m<nb_t;m++) { for(m=0;m<nb_t;m++) {
if((bt_sg[m].i>-1)&&(bt_sg[m].j>-1)) { if((bt_sg[m].i>-1)&&(bt_sg[m].j>-1)) {
bt_i=bt_sg[m].i; bt_i=bt_sg[m].i;
@ -2421,18 +2420,17 @@ void PairBOP::sigmaBo_noa()
int itype,jtype,ktype,kptype; int itype,jtype,ktype,kptype;
int bt_i,bt_j,bt_ij; int bt_i,bt_j,bt_ij;
int kp_index,same_ikp,same_jkp; int kp_index,same_ikp,same_jkp;
double AA,BB,CC,DD,EE,EE1,FF; double AA,BB,CC,DD,EE1,FF;
double AAC,BBC,CCC,DDC,EEC,FFC,GGC; double AAC,BBC,CCC,DDC,EEC;
double AACFF,UT,bndtmp,UTcom; double UT,bndtmp,UTcom;
double amean,gmean0,gmean1,gmean2,ps; double amean,gmean0,gmean1,gmean2,ps;
double gfactor1,gprime1,gsqprime,factorsq; double gfactor1,gprime1,gsqprime;
double gfactorsq,gfactor2,gprime2; double gfactorsq,gfactor2,gprime2;
double gfactorsq2,gsqprime2; double gfactorsq2,gsqprime2;
double gfactor3,gprime3,gfactor,rfactor; double gfactor3,gprime3,gfactor,rfactor;
double drfactor,gfactor4,gprime4,agpdpr3; double rfactorrt,rfactor1rt,rfactor1;
double rfactor0,rfactorrt,rfactor1rt,rfactor1;
double rcm1,rcm2,gcm1,gcm2,gcm3; double rcm1,rcm2,gcm1,gcm2,gcm3;
double agpdpr1,agpdpr2,app1,app2,app3,app4; double agpdpr1,app1;
double dsigB1,dsigB2; double dsigB1,dsigB2;
double part0,part1,part2,part3,part4; double part0,part1,part2,part3,part4;
double psign,bndtmp0,pp1,bndtmp1,bndtmp2; double psign,bndtmp0,pp1,bndtmp1,bndtmp2;
@ -2444,7 +2442,6 @@ void PairBOP::sigmaBo_noa()
int *type = atom->type; int *type = atom->type;
nlocal = atom->nlocal; nlocal = atom->nlocal;
int nall = nlocal+atom->nghost;
firstneigh = list->firstneigh; firstneigh = list->firstneigh;
numneigh = list->numneigh; numneigh = list->numneigh;
inum = list->inum; inum = list->inum;
@ -3407,7 +3404,7 @@ void PairBOP::sigmaBo_otf()
double AAC,BBC,CCC,DDC,EEC,FFC,GGC; double AAC,BBC,CCC,DDC,EEC,FFC,GGC;
double AACFF,UT,bndtmp,UTcom; double AACFF,UT,bndtmp,UTcom;
double amean,gmean0,gmean1,gmean2,ps; double amean,gmean0,gmean1,gmean2,ps;
double gfactor1,gprime1,gsqprime,factorsq; double gfactor1,gprime1,gsqprime;
double gfactorsq,gfactor2,gprime2; double gfactorsq,gfactor2,gprime2;
double gfactorsq2,gsqprime2; double gfactorsq2,gsqprime2;
double gfactor3,gprime3,gfactor,rfactor; double gfactor3,gprime3,gfactor,rfactor;
@ -3456,7 +3453,6 @@ void PairBOP::sigmaBo_otf()
int *type = atom->type; int *type = atom->type;
nlocal = atom->nlocal; nlocal = atom->nlocal;
int nall = nlocal + atom->nghost;
inum = list->inum; inum = list->inum;
ilist = list->ilist; ilist = list->ilist;
numneigh = list->numneigh; numneigh = list->numneigh;
@ -5318,26 +5314,24 @@ void PairBOP::sigmaBo_noa_otf()
int **firstneigh,*numneigh; int **firstneigh,*numneigh;
int temp_ij,temp_ik,temp_jkp,temp_kk,temp_jk; int temp_ij,temp_ik,temp_jkp,temp_kk,temp_jk;
int temp_ji,temp_kkp; int temp_ji,temp_kkp;
int temp_kpk; int nb_ij,nb_ik;
int nb_ij,nb_ik,nb_ikp;
int nb_jk,nb_jkp,nb_kkp; int nb_jk,nb_jkp,nb_kkp;
int kp_nsearch,nsearch; int nsearch;
int sig_flag,setting,ncmp,ks; int sig_flag,setting,ncmp,ks;
int itype,jtype,ktype,kptype; int itype,jtype,ktype,kptype;
int bt_i,bt_j,bt_ij; int bt_i,bt_j,bt_ij;
int kp_index,same_ikp,same_jkp,same_kpk; int same_ikp,same_jkp,same_kpk;
double AA,BB,CC,DD,EE,EE1,FF; double AA,BB,CC,DD,EE,EE1,FF;
double AAC,BBC,CCC,DDC,EEC,FFC,GGC; double AAC,BBC,CCC,DDC,EEC,FFC,GGC;
double AACFF,UT,bndtmp,UTcom; double UT,bndtmp,UTcom;
double amean,gmean0,gmean1,gmean2,ps; double amean,gmean0,gmean1,gmean2,ps;
double gfactor1,gprime1,gsqprime,factorsq; double gfactor1,gprime1,gsqprime;
double gfactorsq,gfactor2,gprime2; double gfactorsq,gfactor2,gprime2;
double gfactorsq2,gsqprime2; double gfactorsq2,gsqprime2;
double gfactor3,gprime3,gfactor,rfactor; double gfactor3,gprime3,gfactor,rfactor;
double drfactor,gfactor4,gprime4,agpdpr3; double rfactorrt,rfactor1rt,rfactor1;
double rfactor0,rfactorrt,rfactor1rt,rfactor1;
double rcm1,rcm2,gcm1,gcm2,gcm3; double rcm1,rcm2,gcm1,gcm2,gcm3;
double agpdpr1,agpdpr2,app1,app2,app3,app4; double agpdpr1,app1;
double dsigB1,dsigB2; double dsigB1,dsigB2;
double part0,part1,part2,part3,part4; double part0,part1,part2,part3,part4;
double psign,bndtmp0,pp1; double psign,bndtmp0,pp1;
@ -5361,15 +5355,14 @@ void PairBOP::sigmaBo_noa_otf()
double betaS_kkp,dBetaS_kkp; double betaS_kkp,dBetaS_kkp;
double betaP_kkp,dBetaP_kkp; double betaP_kkp,dBetaP_kkp;
double cosAng_jik,dcA_jik[3][2]; double cosAng_jik,dcA_jik[3][2];
double cosAng_jikp,dcA_jikp[3][2]; double cosAng_jikp;
double cosAng_kikp,dcA_kikp[3][2]; double cosAng_kikp;
double cosAng_ijk,dcA_ijk[3][2]; double cosAng_ijk,dcA_ijk[3][2];
double cosAng_ijkp,dcA_ijkp[3][2]; double cosAng_ijkp,dcA_ijkp[3][2];
double cosAng_kjkp,dcA_kjkp[3][2]; double cosAng_kjkp,dcA_kjkp[3][2];
double cosAng_ikj,dcA_ikj[3][2]; double cosAng_ikj,dcA_ikj[3][2];
double cosAng_ikkp,dcA_ikkp[3][2]; double cosAng_ikkp;
double cosAng_jkkp,dcA_jkkp[3][2]; double cosAng_jkkp,dcA_jkkp[3][2];
double cosAng_jkpk,dcA_jkpk[3][2];
double ftmp[3],xtmp[3]; double ftmp[3],xtmp[3];
@ -5380,7 +5373,6 @@ void PairBOP::sigmaBo_noa_otf()
int *type = atom->type; int *type = atom->type;
nlocal = atom->nlocal; nlocal = atom->nlocal;
int nall = nlocal + atom->nghost;
inum = list->inum; inum = list->inum;
ilist = list->ilist; ilist = list->ilist;
numneigh = list->numneigh; numneigh = list->numneigh;

7
src/MANYBODY/pair_bop.h
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@ -45,17 +45,12 @@ class PairBOP : public Pair {
int me; int me;
int maxneigh; // maximum size of neighbor list on this processor int maxneigh; // maximum size of neighbor list on this processor
int update_list; // check for changing maximum size of neighbor list int update_list; // check for changing maximum size of neighbor list
int maxbopn; // maximum size of bop neighbor list for allocation
int maxnall; // maximum size of bop neighbor list for allocation int maxnall; // maximum size of bop neighbor list for allocation
int *map; // mapping from atom types to elements int *map; // mapping from atom types to elements
int nelements; // # of unique elments
int nr; // increments for the BOP potential int nr; // increments for the BOP potential
int nBOt; // second BO increments int nBOt; // second BO increments
int bop_types; // number of elments in potential int bop_types; // number of elments in potential
int npairs; // number of element pairs int npairs; // number of element pairs
char **elements; // names of unique elements
int ***elem2param;
int nparams;
int bop_step; int bop_step;
int allocate_pi; int allocate_pi;
int allocate_sigma; int allocate_sigma;
@ -103,7 +98,7 @@ class PairBOP : public Pair {
/*Triple variables */ /*Triple variables */
double *cosAng,***dcosAng,***dcAng; double *cosAng,***dcAng;
/*Double variables */ /*Double variables */

4
src/USER-MISC/pair_tersoff_table.cpp
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@ -307,10 +307,6 @@ void PairTersoffTable::compute(int eflag, int vflag)
invR_ik = 1.0 / r_ik; invR_ik = 1.0 / r_ik;
directorCos_ik_x = invR_ik * r_ik_x;
directorCos_ik_y = invR_ik * r_ik_y;
directorCos_ik_z = invR_ik * r_ik_z;
gtetaFunctionIJK = preGtetaFunction[neighbor_j][neighbor_k]; gtetaFunctionIJK = preGtetaFunction[neighbor_j][neighbor_k];
cutoffFunctionIK = preCutoffFunction[neighbor_k]; cutoffFunctionIK = preCutoffFunction[neighbor_k];

4
src/USER-OMP/pair_tersoff_table_omp.cpp
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@ -287,10 +287,6 @@ void PairTersoffTableOMP::eval(int iifrom, int iito, ThrData * const thr)
invR_ik = 1.0 / r_ik; invR_ik = 1.0 / r_ik;
directorCos_ik_x = invR_ik * r_ik_x;
directorCos_ik_y = invR_ik * r_ik_y;
directorCos_ik_z = invR_ik * r_ik_z;
gtetaFunctionIJK = preGtetaFunction[neighbor_j][neighbor_k]; gtetaFunctionIJK = preGtetaFunction[neighbor_j][neighbor_k];
cutoffFunctionIK = preCutoffFunction[neighbor_k]; cutoffFunctionIK = preCutoffFunction[neighbor_k];