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lammps/src/USER-SMTBQ/pair_smtbq.cpp
Steve Plimpton 8756a1017d Kokkos updates by Stan
2016-11-17 08:58:22 -07:00

4193 lines
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/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
The SMTBQ code has been developed with the financial support of CNRS and
of the Regional Council of Burgundy (Convention n¡ 2010-9201AAO037S03129)
Copyright (2015)
Universite de Bourgogne : Nicolas SALLES, Olivier POLITANO
Universite de Paris-Sud Orsay : R. Tetot
Aalto University (Finland) : E. Maras
Please cite the related publication:
N. Salles, O. Politano, E. Amzallag and R. Tetot,
Comput. Mater. Sci., 111 (2016) 181-189
Contact : lammps@u-bourgogne.fr
This program is free software; you can redistribute it and/or
modify it under the terms of the GNU General Public License as
published by the Free Software Foundation; either version 2 of
the License, or (at your option) any later version.
This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
See the GNU General Public License for more details:
<http://www.gnu.org/licenses/>.
------------------------------------------------------------------------- */
#include <math.h>
#include <stdio.h>
#include <stdlib.h>
#include <string.h>
#include "pair_smtbq.h"
#include "atom.h"
#include "comm.h"
#include "force.h"
#include "neighbor.h"
#include "neigh_list.h"
#include "neigh_request.h"
#include "group.h"
#include "update.h"
#include "math_const.h"
#include "math_special.h"
#include "memory.h"
#include "error.h"
#include "domain.h"
#include <fstream>
#include <iomanip>
using namespace std;
using namespace LAMMPS_NS;
using namespace MathConst;
using namespace MathSpecial;
#define MAXLINE 2048
#define MAXTOKENS 2048
#define DELTA 4
#define PGDELTA 1
#define MAXNEIGH 24
/* ------------------------------------------------------------------------------------
Calculates the factorial of an integer n via recursion.
------------------------------------------------------------------------------------ */
static double factorial(int n)
{
if (n <= 1) return 1.0;
else return static_cast<double>(n)*factorial(n-1);
}
/* ---------------------------------------------------------------------- */
PairSMTBQ::PairSMTBQ(LAMMPS *lmp) : Pair(lmp)
{
MPI_Comm_rank(world,&me);
MPI_Comm_size(world,&nproc);
single_enable = 0;
restartinfo = 0;
one_coeff = 1;
nmax = 0;
rmin = 0.0;
dr = 0.0;
ds = 0.0;
kmax = 0;
nelements = 0;
elements = NULL;
nparams = 0;
maxparam = 0;
params = NULL;
intparams = NULL;
intype = NULL;
coultype = NULL;
fafb = NULL;
dfafb = NULL;
potqn = NULL;
dpotqn = NULL;
Vself = 0.0;
tabsmb = NULL;
tabsmr = NULL;
dtabsmb = NULL;
dtabsmr = NULL;
sbcov = NULL;
coord = NULL;
sbmet = NULL;
chimet = NULL;
ecov = NULL;
potmad = NULL;
potself = NULL;
potcov = NULL;
qf = NULL;
q1 = NULL;
q2 = NULL;
tab_comm = NULL;
nvsm = NULL;
vsm = NULL;
flag_QEq = NULL;
nQEqaall = NULL;
nQEqcall = NULL;
nQEqall = NULL;
nteam = 0;
cluster = 0;
Nevery = 0.0;
Neverypot = 0.0;
fct = NULL;
maxpage = 0;
// set comm size needed by this Pair
comm_forward = 1;
comm_reverse = 1;
}
/* ----------------------------------------------------------------------
check if allocated, since class can be destructed when incomplete
------------------------------------------------------------------------- */
PairSMTBQ::~PairSMTBQ()
{
int i;
if (elements) {
for ( i = 0; i < nelements; i++) delete [] elements[i];
for( i = 0; i < atom->ntypes ; i++ ) free( params[i].nom );
for( i = 1; i <= maxintparam ; i++ ) free( intparams[i].typepot );
for( i = 1; i <= maxintparam ; i++ ) free( intparams[i].mode );
}
free(QEqMode);
free(QInitMode);
free(writepot);
free(writeenerg);
free(Bavard);
delete [] elements;
memory->sfree(params);
memory->sfree(intparams);
memory->destroy(intype);
memory->destroy(coultype);
memory->destroy(fafb);
memory->destroy(dfafb);
memory->destroy(potqn);
memory->destroy(dpotqn);
memory->destroy(ecov);
memory->destroy(sbcov);
memory->destroy(coord);
memory->destroy(sbmet);
memory->destroy(tabsmb);
memory->destroy(tabsmr);
memory->destroy(dtabsmb);
memory->destroy(dtabsmr);
memory->destroy(potmad);
memory->destroy(potself);
memory->destroy(potcov);
memory->destroy(chimet);
memory->destroy(nvsm);
memory->destroy(vsm);;
memory->destroy(flag_QEq);
memory->destroy(nQEqall);
memory->destroy(nQEqcall);
memory->destroy(nQEqaall);
memory->destroy(qf);
memory->destroy(q1);
memory->destroy(q2);
memory->destroy(tab_comm);
if (allocated) {
memory->destroy(setflag);
memory->destroy(cutsq);
delete [] map;
delete [] esm;
}
memory->destroy(fct);
}
/* ---------------------------------------------------------------------- */
void PairSMTBQ::allocate()
{
allocated = 1;
int n = atom->ntypes;
memory->create(setflag,n+1,n+1,"pair:setflag");
memory->create(cutsq,n+1,n+1,"pair:cutsq");
map = new int[n+1];
esm = new double[n];
}
/* ----------------------------------------------------------------------
global settings
------------------------------------------------------------------------- */
void PairSMTBQ::settings(int narg, char **arg)
{
if (narg > 0) error->all(FLERR,"Illegal pair_style command");
}
/* ----------------------------------------------------------------------
set coeffs for one or more type pairs
------------------------------------------------------------------------- */
void PairSMTBQ::coeff(int narg, char **arg)
{
int i,j,n;
if (!allocated) allocate();
if (strstr(force->pair_style,"hybrid"))
error->all(FLERR,"Pair style SMTBQ is not compatible with hybrid styles");
if (narg != 3 + atom->ntypes)
error->all(FLERR,"Incorrect args for pair coefficients");
// insure I,J args are * *
if (strcmp(arg[0],"*") != 0 || strcmp(arg[1],"*") != 0)
error->all(FLERR,"Incorrect args for pair coefficients");
// read args that map atom types to elements in potential file
// map[i] = which element the Ith atom type is, -1 if NULL
// nelements = # of unique elements
// elements = list of element names
if (elements) {
for (i = 0; i < nelements; i++) delete [] elements[i];
delete [] elements;
}
elements = new char*[atom->ntypes];
for (i = 0; i < atom->ntypes; i++) elements[i] = NULL;
nelements = 0;
for (i = 3; i < narg; i++) {
if (strcmp(arg[i],"NULL") == 0) {
map[i-2] = -1;
continue;
}
for (j = 0; j < nelements; j++)
if (strcmp(arg[i],elements[j]) == 0) break;
map[i-2] = j;
if (j == nelements) {
n = strlen(arg[i]) + 1;
elements[j] = new char[n];
strcpy(elements[j],arg[i]);
nelements++;
}
}
// read potential file and initialize potential parameters
read_file(arg[2]);
n = atom->ntypes;
// generate Coulomb 1/r energy look-up table
if (comm->me == 0 && screen) fprintf(screen,"Pair SMTBQ:\n");
if (comm->me == 0 && screen)
fprintf(screen," generating Coulomb integral lookup table ...\n");
tabqeq();
// ------------
if (comm->me == 0 && screen)
fprintf(screen," generating Second Moment integral lookup table ...\n");
tabsm();
// ------------
// clear setflag since coeff() called once with I,J = * *
for (int i = 1; i <= n; i++)
for (int j = i; j <= n; j++)
setflag[i][j] = 0;
// set setflag i,j for type pairs where both are mapped to elements
int count = 0;
for (int i = 1; i <= n; i++)
for (int j = i; j <= n; j++)
if (map[i] >= 0 && map[j] >= 0) {
setflag[i][j] = 1;
count++;
}
if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
}
/* ----------------------------------------------------------------------
init specific to this pair style
------------------------------------------------------------------------- */
void PairSMTBQ::init_style()
{
if (atom->tag_enable == 0)
error->all(FLERR,"Pair style SMTBQ requires atom IDs");
if (force->newton_pair == 0)
error->all(FLERR,"Pair style SMTBQ requires newton pair on");
if (!atom->q_flag)
error->all(FLERR,"Pair style SMTBQ requires atom attribute q");
// need a full neighbor list
int irequest = neighbor->request(this);
neighbor->requests[irequest]->half = 0;
neighbor->requests[irequest]->full = 1;
pgsize = neighbor->pgsize;
oneatom = neighbor->oneatom;
// if (maxpage == 0) add_pages();
}
/* ---------------------------------------------------------------------- */
double PairSMTBQ::init_one(int i, int j)
{
if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set");
return cutmax;
}
/* ----------------------------------------------------------------------
---------------------------------------------------------------------- */
void PairSMTBQ::read_file(char *file)
{
int num_atom_types,i,k,m,test,j,verbose;
char **words;
memory->sfree(params);
params = NULL;
memory->sfree(intparams);
intparams = NULL;
nparams = 0;
maxparam = 0;
maxintparam = 0;
verbose = 1;
verbose = 0;
// open file on all processors
FILE *fp;
fp = force->open_potential(file);
if ( fp == NULL ) {
char str[128];
sprintf(str,"Cannot open SMTBQ potential file %s",file);
error->one(FLERR,str);
}
// read each line out of file, skipping blank lines or leading '#'
// store line of params if all 3 element tags are in element list
char *ptr;
ptr = (char*) malloc(sizeof(char)*MAXLINE);
words = (char**) malloc(sizeof(char*)*MAXTOKENS);
for (i=0; i < MAXTOKENS; i++)
words[i] = (char*) malloc(sizeof(char)*MAXTOKENS);
/* strip comment, skip line if blank */
if (verbose) printf ("\n");
fgets(ptr,MAXLINE,fp);
while (strchr(ptr,'#')) {
if (verbose) printf ("%s",ptr);
fgets(ptr,MAXLINE,fp);
}
// Nombre d'atome different dans la structure
// ===============================================
Tokenize( ptr, &words );
num_atom_types = atoi(words[1]);
if (verbose) printf (" %s %d\n", words[0], num_atom_types);
memory->create(intype,num_atom_types,num_atom_types,"pair:intype");
m = 0;
for (i = 0; i < num_atom_types; i++) {
for (j = 0; j < num_atom_types; j++) {
if (j < i) { intype[i][j] = intype[j][i];}
else { intype[i][j] = 0;
m = m + 1; }
if (verbose) printf ("i %d, j %d, intype %d - nb pair %d\n",i,j,intype[i][j],m);
}
}
// load up parameter settings and error check their values
if (nparams == maxparam) {
maxparam += DELTA;
params = (Param *) memory->srealloc(params,maxparam*sizeof(Param),
"pair:params");
maxintparam += m;
intparams = (Intparam *) memory->srealloc(intparams,(maxintparam+1)*sizeof(Intparam),
"pair:intparams");
}
for (i=0; i < num_atom_types; i++)
params[i].nom = (char*) malloc(sizeof(char)*3);
for (i=1; i <= maxintparam; i++)
intparams[i].typepot = (char*) malloc(sizeof(char)*15);
for (i=1; i <= maxintparam; i++)
intparams[i].mode = (char*) malloc(sizeof(char)*6);
QEqMode = (char*) malloc(sizeof(char)*19);
Bavard = (char*) malloc(sizeof(char)*6);
QInitMode = (char*) malloc(sizeof(char)*19);
writepot = (char*) malloc(sizeof(char)*6);
writeenerg = (char*) malloc(sizeof(char)*6);
// Little loop for ion's parameters
// ================================================
for (i=0; i<num_atom_types; i++) {
fgets(ptr,MAXLINE,fp); if (verbose) printf ("%s",ptr);
// Line 2 - Al
fgets( ptr, MAXLINE, fp);
Tokenize( ptr, &words );
strcpy(params[i].nom , words[1]);
params[i].sto = atof(words[2]);
if (verbose) printf (" %s %s %f\n", words[0],params[i].nom,params[i].sto);
//Line 3 - Charges
fgets( ptr, MAXLINE, fp);
Tokenize( ptr, &words );
params[i].qform = atof(words[1]);
params[i].masse = atof(words[2]);
if (verbose) printf (" %s %f %f \n", words[0],params[i].qform, params[i].masse);
// Line 4 - Parametres QEq
fgets( ptr, MAXLINE, fp);
Tokenize ( ptr, &words );
params[i].ne = atof(words[1]) ;
params[i].chi = atof(words[2]) ;
params[i].dj = atof(words[3]) ;
if(strcmp(params[i].nom,"O")!=0){
params[i].R = atof(words[4]) ;
if (verbose) printf(" %s %f %f %f %f\n",words[0],params[i].ne,params[i].chi,
params[i].dj,params[i].R);
} else {
if (verbose) printf(" %s %f %f %f\n",words[0],params[i].ne,params[i].chi,params[i].dj);
}
// Line 4bis - Coordinance et rayon pour Ox
if(strcmp(params[i].nom,"O")==0){
fgets( ptr, MAXLINE, fp);
Tokenize ( ptr, &words );
coordOxBB= atof(words[1]) ;
coordOxBulk= atof(words[2]) ;
coordOxSurf= atof(words[3]) ;
ROxBB = atof(words[4]) ;
params[i].R = atof(words[5]) ;
ROxSurf = atof(words[6]) ;
if (verbose) printf(" %s %f %f %f %f %f %f\n",words[0],coordOxBB,coordOxBulk,coordOxSurf,ROxBB,params[i].R,ROxSurf);
}
// Ligne 5 - Nombre d'etats partages
fgets( ptr, MAXLINE, fp);
Tokenize ( ptr, &words );
params[i].n0 = atof(words[1]);
if (verbose) printf(" %s %f\n",words[0],params[i].n0);
// Parametres de Slater
params[i].dzeta = (2.0*params[i].ne + 1.0)/(4.0*params[i].R);
if (verbose) printf (" Parametre dzeta (Slater) : %f\n",params[i].dzeta);
} // Fin elements i
/* =====================================================================
reading the interaction's parameters
===================================================================== */
m = 0; maxintsm = 0; //
for (k=0 ; k<=maxintparam ; k++){intparams[k].intsm = 0;}
// ---------------------------------
for (k = 0; k < maxintparam; k++) {
// ---------------------------------
m += 1;
// Ligne 5 - parametre des potentiels
fgets(ptr,MAXLINE,fp); if (verbose) printf ("%s",ptr);
// Lecture des protagonistes
fgets( ptr, MAXLINE, fp);
Tokenize( ptr, &words );
test = 0;
for (i = 0; i <num_atom_types; i++)
{
if (strcmp(params[i].nom,words[1])==0) break;
if (i == num_atom_types - 1) test = 1;
}
// if (test == 0) printf (" on a %s -> %d = %s\n",words[1],i,params[i].nom);
for (j = 0; j <num_atom_types; j++)
{
if (strcmp(params[j].nom,words[2])==0) break;
if (j == num_atom_types - 1) test = 1;
}
// if (test == 0) printf (" on a %s -> %d = %s\n",words[2],j,params[j].nom);
if ( test == 1 ) {
if (verbose) printf ("========== fin des interaction ==========\n");
break ; }
intype[i][j] = m;
intype[j][i] = intype[i][j];
strcpy( intparams[m].typepot , words[3] );
intparams[m].intsm = 0;
if (verbose) printf (" itype %d jtype %d - intype %d\n",i,j,intype[i][j]);
if (strcmp(intparams[m].typepot,"second_moment") !=0 &&
strcmp(intparams[m].typepot,"buck") != 0 &&
strcmp(intparams[m].typepot,"buckPlusAttr") != 0) {
error->all(FLERR,"the potential other than second_moment or buckingham have not treated here\n");}
// On detemrine le type d'interaction
// -----------------------------------
if (strcmp(intparams[m].typepot,"second_moment") == 0) {
maxintsm += 1;
strcpy( intparams[m].mode , words[4] );
intparams[m].intsm = maxintsm;
if (strcmp(intparams[m].mode,"oxide") != 0 &&
strcmp(intparams[m].mode,"metal") != 0){
error->all(FLERR,"needs mode to second moment interaction : oxide or metal"); }
// if (strcmp(intparams[m].mode,"oxide") == 0)
// intparams[m].ncov = min((params[i].sto)*(params[i].n0),(params[j].sto)*(params[j].n0));
if (verbose) printf(" %s %s %s %s %s \n",words[0],words[1],words[2],
intparams[m].typepot,intparams[m].mode);
fgets( ptr, MAXLINE, fp);
Tokenize( ptr, &words );
intparams[m].a = atof(words[1]) ;
intparams[m].p = atof(words[2]) ;
intparams[m].ksi = atof(words[3]) ;
intparams[m].q = atof(words[4]) ;
if (verbose) printf (" %s %f %f %f %f\n",words[0],
intparams[m].a,intparams[m].p,intparams[m].ksi,intparams[m].q);
// Ligne 6 - rayon de coupure potentiel SM
fgets( ptr, MAXLINE, fp);
Tokenize( ptr, &words );
intparams[m].dc1 = atof(words[1]) ;
intparams[m].dc2 = atof(words[2]) ;
intparams[m].r0 = atof(words[3]) ;
if (strcmp(intparams[m].mode,"metal") == 0) {
if (verbose) printf (" %s %f %f %f\n",words[0],
intparams[m].dc1,intparams[m].dc2,intparams[m].r0);
} else {
if (verbose) printf (" %s %f %f %f\n",words[0],
intparams[m].dc1,intparams[m].dc2,intparams[m].r0);
}
} else if (strcmp(intparams[m].typepot,"buck") == 0) {
if (verbose) printf(" %s %s %s %s\n",words[0],words[1],words[2],
intparams[m].typepot);
fgets( ptr, MAXLINE, fp);
Tokenize( ptr, &words );
intparams[m].abuck = atof(words[1]) ; intparams[m].rhobuck = atof(words[2]) ;
if (verbose) printf (" %s %f %f\n",words[0],intparams[m].abuck,intparams[m].rhobuck);
}
else if (strcmp(intparams[m].typepot,"buckPlusAttr") == 0) {
if (verbose) printf(" %s %s %s %s\n",words[0],words[1],words[2],
intparams[m].typepot);
fgets( ptr, MAXLINE, fp);
Tokenize( ptr, &words );
intparams[m].abuck = atof(words[1]) ; intparams[m].rhobuck = atof(words[2]) ;
if (verbose) printf (" %s %f %f\n",words[0],intparams[m].abuck,intparams[m].rhobuck);
fgets( ptr, MAXLINE, fp);
Tokenize( ptr, &words );
intparams[m].aOO = atof(words[1]) ; intparams[m].bOO = atof(words[2]) ;
intparams[m].r1OO = atof(words[3]) ;intparams[m].r2OO = atof(words[4]) ;
if (verbose) printf (" %s %f %f %f %f \n",words[0],intparams[m].aOO,
intparams[m].bOO,intparams[m].r1OO,intparams[m].r2OO);
}
if (verbose) printf (" intsm %d \n",intparams[m].intsm);
} // for maxintparam
/* ====================================================================
tables Parameters
==================================================================== */
// Ligne 9 - rayon de coupure Electrostatique
if (test == 0) {
fgets(ptr,MAXLINE,fp);
if (verbose) printf ("%s\n",ptr);
fgets( ptr, MAXLINE, fp);
}
Tokenize( ptr, &words );
for (i=0 ; i<num_atom_types; i++) { params[i].cutsq = atof(words[1]); }
cutmax = atof(words[1]);
if (verbose) printf (" %s %f\n",words[0],params[0].cutsq);
// Ligne 9 - parametre pour les tableaux
fgets( ptr, MAXLINE, fp);
Tokenize( ptr, &words );
rmin = atof(words[1]) ; dr = atof(words[2]);
if (verbose) printf (" %s %f %f\n",words[0],rmin,dr);
kmax = int(cutmax*cutmax/(2.0*dr*rmin));
ds = cutmax*cutmax/static_cast<double>(kmax) ;
if (verbose) printf (" kmax %d et ds %f\n",kmax,ds);
/* ======================================================== */
fgets( ptr, MAXLINE, fp);
if (verbose) printf ("%s",ptr);
fgets( ptr, MAXLINE, fp);
Tokenize( ptr, &words );
Qstep = atoi(words[1]);
if (verbose) printf (" %s " BIGINT_FORMAT "\n",words[0],Qstep);
fgets( ptr, MAXLINE, fp);
Tokenize( ptr, &words );
loopmax = atoi(words[1]);
precision = atof(words[2]);
if (verbose) printf (" %s %d %f\n",words[0],loopmax,precision);
/* Param de coordination ============================================= */
fgets( ptr, MAXLINE, fp);
if (verbose) printf ("%s",ptr);
fgets( ptr, MAXLINE, fp);
Tokenize( ptr, &words );
r1Coord = atof(words[1]);
r2Coord = atof(words[2]);
if (verbose) printf (" %s %f %f\n",words[0],r1Coord,r2Coord);
/* Mode for QInit============================================= */
fgets( ptr, MAXLINE, fp);
if (verbose) printf ("%s",ptr);
fgets( ptr, MAXLINE, fp);
Tokenize( ptr, &words );
strcpy( QInitMode , words[1] );
if (strcmp(QInitMode,"true") == 0) QOxInit= atof(words[2]);
else QOxInit = 0.0;
if (verbose) printf (" %s %s %f\n",words[0],QInitMode,QOxInit);
/* Mode for QEq============================================= */
fgets( ptr, MAXLINE, fp);
if (verbose) printf ("%s",ptr);
fgets( ptr, MAXLINE, fp);
Tokenize( ptr, &words );
strcpy( QEqMode , words[1] );
if (verbose) printf (" %s %s\n",words[0],QEqMode);
fgets( ptr, MAXLINE, fp);
if (strcmp(QEqMode,"BulkFromSlab") == 0) {
Tokenize( ptr, &words );
zlim1QEq = atof(words[1]);
zlim2QEq = atof(words[2]);
if (verbose) printf (" %s %f %f\n",words[0],zlim1QEq,zlim2QEq);
} else if (strcmp(QEqMode,"Surface") == 0) {
Tokenize( ptr, &words );
zlim1QEq = atof(words[1]);
if (verbose) printf (" %s %f \n",words[0],zlim1QEq);
} else if (strcmp(QEqMode,"QEqAll") != 0 &&
strcmp(QEqMode,"QEqAllParallel") != 0 &&
strcmp(QEqMode,"Surface") != 0 ) {
error->all(FLERR,"The QEq Mode is not known. QEq mode should be :\n"
" Possible QEq modes | parameters\n"
" QEqAll | no parameters\n"
" QEqAllParallel | no parameters\n"
" Surface | zlim (QEq only for z>zlim)\n"
" BulkFromSlab | zlim1 zlim2 (QEq only for zlim1<z<zlim2)\n");
}
/* Bavard============================================= */
fgets( ptr, MAXLINE, fp);
if (verbose) printf ("%s",ptr);
fgets( ptr, MAXLINE, fp);
Tokenize( ptr, &words );
strcpy( Bavard , words[1] );
if (verbose) printf (" %s %s\n",words[0],Bavard);
// ---------------------------------------
// Writing the energy component.
fgets( ptr, MAXLINE, fp);
Tokenize( ptr, &words );
strcpy( writeenerg, words[1] );
if (strcmp (writeenerg,"true") == 0) { Nevery = atof(words[2]); }
else { Nevery = 0.0; }
if (verbose) printf (" %s %s %f\n",words[0],writeenerg,Nevery);
// ---------------------------------------
// Writing the chimical electronic potential.
fgets( ptr, MAXLINE, fp);
Tokenize( ptr, &words );
strcpy( writepot, words[1] );
if (strcmp (writepot,"true") == 0) { Neverypot = atof(words[2]); }
else { Neverypot = 0.0; }
if (verbose) printf (" %s %s %f\n",words[0],writepot,Neverypot);
/* ======================================================== */
/* deallocate helper storage */
for( i = 0; i < MAXTOKENS ; i++ ) free( words[i] );
free( words );
free( ptr );
fclose(fp);
// === Rayon de coupure premier voisins : 1,2*r0
for (i=0 ; i<num_atom_types ; i++) {
for (j=0 ; j<=i ; j++) {
m = intype[i][j];
if (m == 0) continue;
if (intparams[m].intsm == 0) continue;
intparams[m].neig_cut = 1.2*intparams[m].r0;
if (strcmp(intparams[m].typepot,"second_moment") == 0 )
if (verbose) printf (" Rc 1er voisin, typepot %s -> %f Ang\n",
intparams[m].typepot,intparams[m].neig_cut);
}
}
//A adapter au STO
ncov = min((params[0].sto)*(params[0].n0),(params[1].sto)*(params[1].n0));
if (verbose) printf (" Parametre ncov = %f\n",ncov);
if (verbose) printf (" ********************************************* \n");
}
/* ----------------------------------------------------------------------
* COMPUTE
---------------------------------------------------------------------- */
void PairSMTBQ::compute(int eflag, int vflag)
{
int i,j,ii,jj,inum,jnum,m,gp;
tagint itag,jtag;
int itype,jtype;
int *ilist,*jlist,*numneigh,**firstneigh;
double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair;
double rsq,iq,jq,Eself;
double ecovtot,ErepOO,ErepMO,Eion,Ecoh;
double **tmp,**tmpAll,*nmol;
double dq,dqcov;
if (atom->nmax > nmax) {
memory->destroy(ecov);
memory->destroy(potmad);
memory->destroy(potself);
memory->destroy(potcov);
memory->destroy(sbcov);
memory->destroy(coord);
memory->destroy(sbmet);
memory->destroy(chimet);
memory->destroy(flag_QEq);
memory->destroy(qf);
memory->destroy(q1);
memory->destroy(q2);
memory->destroy(tab_comm);
nmax = atom->nmax;
memory->create(ecov,nmax,"pair:ecov");
memory->create(potmad,nmax,"pair:potmad");
memory->create(potself,nmax,"pair:potself");
memory->create(potcov,nmax,"pair:potcov");
memory->create(sbcov,nmax,"pair:sbcov");
memory->create(coord,nmax,"pair:coord");
memory->create(sbmet,nmax,"pair:sbmet");
memory->create(chimet,nmax,"pair:chimet");
memory->create(flag_QEq,nmax,"pair:flag_QEq");
memory->create(qf,nmax,"pair:qf");
memory->create(q1,nmax,"pair:q1");
memory->create(q2,nmax,"pair:q2");
memory->create(tab_comm,nmax,"pair:tab_comm");
}
evdwl = ecoul = ecovtot = ErepOO = ErepMO = Eion = 0.0;
Eself = 0.0;
if (eflag || vflag) { ev_setup(eflag,vflag); }
else { evflag = vflag_fdotr = vflag_atom = 0; }
double **x = atom->x;
double **f = atom->f;
double *q = atom->q;
tagint *tag = atom->tag;
int *type = atom->type;
int newton_pair = force->newton_pair;
int nlocal = atom->nlocal;
inum = list->inum;
ilist = list->ilist;
numneigh = list->numneigh;
firstneigh = list->firstneigh;
const bigint step = update->ntimestep;
if (step == 0 || ((Qstep > 0) && (step % Qstep == 0))) Charge();
// ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::
// this is necessary to get sbcov or sbmet table in order to caclulate the covalent or metal bonding
if (Qstep == 0 || (step % Qstep != 0)) QForce_charge(0);
// Charges Communication
// ----------------------
forward(q) ; // reverse(q);
memory->create(nmol,nteam+1,"pair:nmol");
memory->create(tmp,nteam+1,7,"pair:tmp");
memory->create(tmpAll,nteam+1,7,"pair:tmpAll");
for (i=0; i<nteam+1; i++) {
nmol[i] = static_cast<double>(nQEqall[i]);
for (j=0; j<7; j++) { tmp[i][j] = 0.0; tmpAll[i][j] = 0.0; }
}
/* ------------------------------------------------------------------------
Energy component store in tmp[gp][:] with gp is # QEq group
0 -> ionic energy
1 -> coulombian energy
2 -> Electrosatic energy (ionic + Coulombian)
3 -> Short int. Ox-Ox
4 -> Short int. SMTB (repulsion)
5 -> Covalent energy SMTB
6 -> Somme des Q(i)²
------------------------------------------------------------------------- */
/* -------------- N-body forces Calcul --------------- */
for (ii = 0; ii < inum; ii++) {
// ===============================
i = ilist[ii];
itag = tag[i];
itype = map[type[i]];
iq = q[i];
gp = flag_QEq[i];
xtmp = x[i][0];
ytmp = x[i][1];
ztmp = x[i][2];
// --- For atom i
tmp[gp][6] += iq*iq;
// self energy, only on i atom
// ---------------------------
Eself = self(&params[itype],iq);
tmp[gp][0] += Eself;
tmp[gp][2] += Eself;
if (evflag) ev_tally_full (i,0.0,2.0*Eself,0.0,0.0,0.0,0.0);
// N-body energy of i
// ---------------------
dq = fabs(params[itype].qform) - fabs(iq);
dqcov = dq*(2.0*ncov/params[itype].sto - dq);
ecov[i] = - sqrt(sbcov[i]*dqcov + sbmet[i]);
ecovtot += ecov[i];
tmp[gp][5] += ecov[i];
if (evflag) ev_tally_full(i,0.0,2.0*ecov[i],0.0,0.0,0.0,0.0);
// Coulombian Interaction
// -----------------------
evdwl = 2.0*Vself*iq*iq ;
tmp[gp][1] += Vself*iq*iq;
tmp[gp][2] += Vself*iq*iq;
if (evflag) ev_tally_full (i,0.0,evdwl,0.0,0.0,0.0,0.0);
evdwl = 0.0 ;
jlist = firstneigh[i];
jnum = numneigh[i];
for (jj = 0; jj < jnum; jj++) {
// ===============================
j = jlist[jj];
j &= NEIGHMASK;
jtype = map[type[j]];
jtag = tag[j]; jq = q[j];
// .......................................................................
if (itag > jtag) {
if ((itag+jtag) % 2 == 0) continue;
} else if (itag < jtag) {
if ((itag+jtag) % 2 == 1) continue;
} else {
if (x[j][2] < x[i][2]) continue;
if (x[j][2] == ztmp && x[j][1] < ytmp) continue;
if (x[j][2] == ztmp && x[j][1] == ytmp && x[j][0] < xtmp) continue;
}
// .......................................................................
// # of interaction
// ----------------
m = intype[itype][jtype];
delx = xtmp - x[j][0];
dely = ytmp - x[j][1];
delz = ztmp - x[j][2];
rsq = delx*delx + dely*dely + delz*delz;
// ---------------------------------
if (sqrt(rsq) > cutmax) continue;
// ---------------------------------
// Coulombian Energy
// ------------------
evdwl = 0.0 ; fpair = 0.0;
potqeq(i,j,iq,jq,rsq,fpair,eflag,evdwl);
tmp[gp][1] += evdwl;
tmp[gp][2] += evdwl;
// Coulombian Force
// -----------------
f[i][0] += delx*fpair;
f[i][1] += dely*fpair;
f[i][2] += delz*fpair;
f[j][0] -= delx*fpair;
f[j][1] -= dely*fpair;
f[j][2] -= delz*fpair;
if (evflag)
ev_tally(i,j,nlocal,newton_pair,evdwl,0.0,fpair,delx,dely,delz);
evdwl = 0.0; fpair = 0.0 ;
// ---------------------
if (m == 0) continue;
// ---------------------
// ----------------------------------------------
if ( strcmp(intparams[m].typepot,"buck") == 0 ||
strcmp(intparams[m].typepot,"buckPlusAttr") ==0 ) {
// ----------------------------------------------
evdwl = 0.0; fpair =0.0;
rep_OO (&intparams[m],rsq,fpair,eflag,evdwl);
ErepOO += evdwl ;
tmp[gp][3] += evdwl;
// repulsion is pure two-body, sums up pair repulsive forces
f[i][0] += delx*fpair;
f[i][1] += dely*fpair;
f[i][2] += delz*fpair;
f[j][0] -= delx*fpair;
f[j][1] -= dely*fpair;
f[j][2] -= delz*fpair;
if (evflag)
ev_tally(i,j,nlocal,newton_pair,evdwl,0.0,fpair,delx,dely,delz);
evdwl = 0.0; fpair = 0.0 ;
} // ----------------------------------- Rep O-O
if (strcmp(intparams[m].typepot,"buckPlusAttr") == 0 ) {
// ----------------------------------------------
evdwl = 0.0; fpair =0.0;
Attr_OO (&intparams[m],rsq,fpair,eflag,evdwl);
ErepOO += evdwl ;
tmp[gp][3] += evdwl;
// repulsion is pure two-body, sums up pair repulsive forces
f[i][0] += delx*fpair;
f[i][1] += dely*fpair;
f[i][2] += delz*fpair;
f[j][0] -= delx*fpair;
f[j][1] -= dely*fpair;
f[j][2] -= delz*fpair;
if (evflag)
ev_tally(i,j,nlocal,newton_pair,evdwl,0.0,fpair,delx,dely,delz);
evdwl = 0.0; fpair = 0.0 ;
} // ----------------------------------- Attr O-O
// -----------------------------------------------------------------
if (strcmp(intparams[m].typepot,"second_moment") != 0 ) continue;
// -----------------------------------------------------------------
if (sqrt(rsq) > intparams[m].dc2) continue;
// -------------------------------------------
// Repulsion : Energy + force
// ----------------------------
evdwl = 0.0; fpair = 0.0 ;
repulsive(&intparams[m],rsq,i,j,fpair,eflag,evdwl);
ErepMO += evdwl;
tmp[gp][4] += 2.0*evdwl;
f[i][0] += delx*fpair;
f[i][1] += dely*fpair;
f[i][2] += delz*fpair;
f[j][0] -= delx*fpair;
f[j][1] -= dely*fpair;
f[j][2] -= delz*fpair;
if (evflag)
ev_tally(i,j,nlocal,newton_pair,2.0*evdwl,0.0,fpair,delx,dely,delz);
evdwl = 0.0 ; fpair = 0.0;
// ----- ----- ----- ----- ----- -----
// Attraction : force
// ------------------
fpair = 0.0;
f_att(&intparams[m], i, j, rsq, fpair) ;
f[i][0] += delx*fpair;
f[i][1] += dely*fpair;
f[i][2] += delz*fpair;
f[j][0] -= delx*fpair;
f[j][1] -= dely*fpair;
f[j][2] -= delz*fpair;
if (evflag)
ev_tally(i,j,nlocal,newton_pair,0.0,0.0,fpair,delx,dely,delz);
} // --------------------------------- End j
} // ---------------------------------- End i
if (vflag_fdotr) virial_fdotr_compute();
for (i = 0; i < nteam+1; i++) {
MPI_Allreduce(tmp[i],tmpAll[i],7,MPI_DOUBLE,MPI_SUM,world);
}
// ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::
if (me == 0 && fmod(static_cast<double>(step), Nevery) == 0.0 && strcmp(writeenerg,"true") == 0) {
ofstream fichierE;
if (step == 0) { fichierE.open ("Energy_component.txt", ios::out | ios::trunc) ;}
else { fichierE.open ("Energy_component.txt", ios::out | ios::app) ;}
if (fichierE) fichierE<< setprecision(9) <<step;
for (gp = 0; gp < nteam+1; gp++) {
if (nmol[gp] == 0) continue;
if (fichierE) fichierE<< setprecision(9) <<" "<<gp<<" "<<nmol[gp]
<<" "<<tmpAll[gp][2]<<" "<<tmpAll[gp][3]<<" "<<tmpAll[gp][4]+tmpAll[gp][5];
}
if (fichierE) fichierE<<endl;
if (fichierE) fichierE.close();
}
// ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::
if (me == 0&& strcmp(Bavard,"false") != 0) {
printf ("A la fin de Compute\n");
printf ("Nemton_pair : %d, evflag %d, tail_flag %d,vflag_fdotr %d\n",
newton_pair,evflag,force->pair->tail_flag,vflag_fdotr);
printf ("neighbor->includegroup %d\n",neighbor->includegroup);
for (gp=0; gp<nteam+1; gp++) { // -------------------------- Boucle sur les gp
printf ("Energie de la team %d -- %d atome -------(nteam = %d) \n ",gp,int(nmol[gp]),nteam);
if (nmol[gp] == 0) {
printf (" ============================================ \n \n");
continue;
}
printf ("Vself %f, Som q2 : %f, nmol %f\n",Vself,tmpAll[gp][6],nmol[gp]);
// printf ("nmol %f\n",nmol[gp]);
printf ("Energie coul tot : %f | %f par mol\n",tmpAll[gp][1],tmpAll[gp][1]/nmol[gp]);
printf ("Energie ionique : %f | %f par mol\n",tmpAll[gp][0],tmpAll[gp][0]/nmol[gp]);
printf ("Energie elect tot : %f | %f par mol\n",tmpAll[gp][2],tmpAll[gp][2]/nmol[gp]);
printf ("Energie cp pair ox : %f | %f par mol\n",tmpAll[gp][3],tmpAll[gp][3]/nmol[gp]);
printf ("Energie cp pair sm : %f | %f par mol\n",tmpAll[gp][4],tmpAll[gp][4]/nmol[gp]);
printf ("Energie cov sm : %f | %f par mol\n",tmpAll[gp][5],tmpAll[gp][5]/nmol[gp]);
Ecoh = tmpAll[gp][2] + tmpAll[gp][3] + tmpAll[gp][4] + tmpAll[gp][5];
printf ("Energie totale : %f | %f par mol\n",Ecoh,Ecoh/nmol[gp]);
printf ("================================================= \n");
printf (" \n");
} // ----------------------------------------------------- Boucle sur les gp
} // ------------ Call me == 0
memory->destroy(nmol);
memory->destroy(tmp);
memory->destroy(tmpAll);
}
/* ----------------------------------------------------------------------
Partie Electrostatique
----------------------------------------------------------------------*/
double PairSMTBQ::self(Param *param, double qi)
{
double self_tmp;
double s1=param->chi, s2=param->dj;
self_tmp = qi*(s1+0.5*qi*s2);
return self_tmp;
}
/* ---------------------------------------------------------------------- */
double PairSMTBQ::qfo_self(Param *param, double qi)
{
double self_d;
double s1 = param->chi;
double s2 = param->dj;
self_d = 0.0 ;
self_d = s1+qi*s2;
return self_d;
}
/* ---------------------------------------------------------------------- */
/* ---------------------------------------------------------------------- */
void PairSMTBQ::tabqeq()
{
int i,j,k,m,verbose;
int nntype;
double rc,s,r;
double alf;
int ii;
double za,zb,ra,rb,gam,dgam,dza,dzb,
d2zaa,d2zab,d2zbb,d2zra,d2zrb,d2gamr2,na,nb;
double aCoeff,bCoeff,rcoupe,nang;
int n = atom->ntypes;
int nlocal = atom->nlocal;
int nghost = atom->nghost;
nmax = atom->nmax;
verbose = 1;
verbose = 0;
nntype = int((n+1)*n/2);
rc = cutmax ;
alf = 0.3 ;
// alf = 0.2 ;
if (verbose) printf ("kmax %d, ds %f, nmax %d\n",kmax,ds,nmax);
if (verbose) printf ("nlocal = %d, nghost = %d\n",nlocal,nghost);
if (verbose) printf ("nntypes %d, kmax %d, rc %f, n %d\n",nntype,kmax,rc,n);
// allocate arrays
memory->create(coultype,n,n,"pair:intype");
memory->create(potqn,kmax+5,"pair:potqn");
memory->create(dpotqn,kmax+5,"pair:dpotqn");
memory->create(fafb,kmax+5,nntype,"pair:fafb");
memory->create(dfafb,kmax+5,nntype,"pair:dfafb");
memory->create(fafbOxOxSurf,kmax+5,"pair:fafbOxOxSurf");
memory->create(dfafbOxOxSurf,kmax+5,"pair:dfafbOxOxSurf");
memory->create(fafbTiOxSurf,kmax+5,"pair:fafbTiOxSurf");
memory->create(dfafbTiOxSurf,kmax+5,"pair:dfafbTiOxSurf");
memory->create(fafbOxOxBB,kmax+5,"pair:fafbOxOxBB");
memory->create(dfafbOxOxBB,kmax+5,"pair:dfafbOxOxBB");
memory->create(fafbTiOxBB,kmax+5,"pair:fafbTiOxB");
memory->create(dfafbTiOxBB,kmax+5,"pair:dfafbTiOxBB");
memory->create(ecov,nmax,"pair:ecov");
memory->create(potmad,nmax,"pair:potmad");
memory->create(potself,nmax,"pair:potself");
memory->create(potcov,nmax,"pair:potcov");
memory->create(sbcov,nmax,"pair:sbcov");
memory->create(coord,nmax,"pair:coord");
memory->create(sbmet,nmax,"pair:sbmet");
memory->create(chimet,nmax,"pair:chimet");
// memory->create(nvsm,nmax,"pair:nvsm");
// memory->create(vsm,nmax,nmax,"pair:vsm");
memory->create(flag_QEq,nmax,"pair:flag_QEq");
memory->create(qf,nmax,"pair:qf");
memory->create(q1,nmax,"pair:q1");
memory->create(q2,nmax,"pair:q2");
memory->create(tab_comm,nmax,"pair:tab_comm");
memory->create(fct,31,"pair:fct");
// set interaction number: 0-0=0, 1-1=1, 0-1=1-0=2
m = 0; k = n;
for (i = 0; i < n; i++) {
for (j = 0; j < n; j++) {
if (j == i) {
coultype[i][j] = m;
m += 1;
} else if (j != i && j > i) {
coultype[i][j] = k;
k += 1;
} else if (j != i && j < i) {
coultype[i][j] = coultype[j][i];
}
if (verbose) printf ("i %d, j %d, coultype %d\n",i,j,coultype[i][j]);
}
}
// -------- Tabqn --------
// -------------------
// Ouverture du fichier
// ofstream fichier("tabqeq.txt", ios::out | ios::trunc) ;
// -------------------
double mu;
mu = erfc(alf*rc)/rc ;
//if (fichier) fichier <<" r - potqn " <<endl ;
//-------------------------
for (k=0; k < kmax+5; k++)
//-------------------------
{
s = static_cast<double>(k)*ds ; r = sqrt(s);
if (k==0) r=10e-30;
potqn[k] = 14.4*(erfc(alf*r)/r - mu) ;
// $$$ Here is (1/r)*dE/dr
dpotqn[k] = -14.4*( (erfc(alf*r)/(r*r) + 2.0*alf/MY_PIS/r*exp(-alf*alf*r*r))/r ) ;
}
Vself = -14.4*(alf/MY_PIS + mu*0.5) ;
// --------------------
// default arrays to zero
for (i = 0; i < kmax+5; i ++) {
for (j = 0; j < nntype; j ++) {
fafb[i][j] = 0.0;
dfafb[i][j] = 0.0;
}
fafbOxOxSurf[i] = 0.0;
fafbTiOxSurf[i] = 0.0;
dfafbOxOxSurf[i] = 0.0;
dfafbTiOxSurf[i] = 0.0;
fafbOxOxBB[i] = 0.0;
fafbTiOxBB[i] = 0.0;
dfafbOxOxBB[i] = 0.0;
dfafbTiOxBB[i] = 0.0;
}
// Set Tabqeq
double dij,ddij;
// -------------------
// Ouverture du fichier
//ofstream fichier("dtabqeq.txt", ios::out | ios::trunc) ;
// -------------------
//if (fichier) fichier <<" k , r , fafb , dfafb , dfafb2 , dgam , d(1/r) , dpotqn" <<endl ;
rcoupe = cutmax ;
double cang ;
for (i = 0; i < n ; i++){
for (j = i; j < n ; j++){
rc = cutmax; if (verbose) printf ("cutmax %f\n",cutmax);
m = coultype[i][j] ;
na = params[i].ne ;
nb = params[j].ne ;
za = params[i].dzeta ;
zb = params[j].dzeta ;
ra = params[i].R;
rb = params[j].R;
ii = 0 ; nang =cang= 5.0 ;
// --------------------------
for (k = 0; k < kmax+5; k++)
// --------------------------
{
gam = dgam = dza = dzb = d2zaa = d2zab =
d2zbb = d2zra = d2zrb = d2gamr2 = 0.0 ;
dij = 0.0 ;
s = static_cast<double>(k)*ds ; r = sqrt(s) ;
if (k==0) r=10e-30;
gammas(na,nb,za,zb,r,gam,dgam,dza,dzb,
d2zaa,d2zab,d2zbb,d2zra,d2zrb,d2gamr2) ;
// --- Jij
dij = 14.4 * (1.0/r - static_cast<double>(gam));
ddij = 14.4 * (-1.0/(r*r) - static_cast<double>(dgam)) ;
// Cutting Fonction
if (dij < 0.01 && ii==0)
{
ii=2;
if (ii==2) if (verbose) printf ("rc : %f\n",r);
rc = r ; ii=1 ;
if ((rc+nang)>rcoupe) nang = rcoupe - rc ;
bCoeff = (2*dij+ddij*nang)/(dij*nang);
aCoeff = dij*exp(-bCoeff*rc) /square(nang);
}
if (r > rc) {dij = aCoeff *square(r- rc-nang) *exp(bCoeff*r);
ddij = aCoeff*(r- rc-nang) *(2+bCoeff*(r-rc-nang))*exp(bCoeff*r);
}
if (r > (rc+nang)) {dij = 0.0 ; ddij = 0.0;}
fafb[k][m] = potqn[k] - dij ;
if (k == 1) fafb[0][m] = fafb[k][m] ;
dfafb[k][m] = dpotqn[k] - ddij/r ;
}
// Make the table fafbOxOxSurf
rc = cutmax;
if(strcmp(params[i].nom,"O")==0 || strcmp(params[j].nom,"O")==0){
if(strcmp(params[i].nom,"O")==0) {
ra = ROxSurf;
za = (2.0*params[i].ne + 1.0)/(4.0*ra);}
if(strcmp(params[j].nom,"O")==0) {
rb = ROxSurf;
zb = (2.0*params[j].ne + 1.0)/(4.0*rb); }
ii = 0 ; nang =cang= 5.0 ;
// --------------------------
for (k = 0; k < kmax+5; k++)
// --------------------------
{
gam = dgam = dza = dzb = d2zaa = d2zab =
d2zbb = d2zra = d2zrb = d2gamr2 = 0.0 ;
dij = 0.0 ;
s = static_cast<double>(k)*ds ; r = sqrt(s) ;
if (k==0) r=10e-30;
gammas(na,nb,za,zb,r,gam,dgam,dza,dzb,
d2zaa,d2zab,d2zbb,d2zra,d2zrb,d2gamr2) ;
// --- Jij
dij = 14.4 * (1.0/r - static_cast<double>(gam));
ddij = 14.4 * (-1.0/(r*r) - static_cast<double>(dgam)) ;
if (dij < 0.01 && ii==0)
{
ii=2;
if (ii==2) if (verbose) printf ("rc : %f\n",r);
rc = r ; ii=1 ;
if ((rc+nang)>rcoupe) nang = rcoupe - rc ;
bCoeff = (2*dij+ddij*nang)/(dij*nang);
aCoeff = dij*exp(-bCoeff*rc) /square(nang);
}
if (r > rc) {dij = aCoeff *square(r- rc-nang) *exp(bCoeff*r);
ddij = aCoeff*(r- rc-nang) *(2+bCoeff*(r-rc-nang))*exp(bCoeff*r);
}
if (r > (rc+nang)) {dij = 0.0 ; ddij = 0.0;}
if(strcmp(params[i].nom,"O")==0 && strcmp(params[j].nom,"O")==0){
fafbOxOxSurf[k] = potqn[k] - dij ;
if (k == 1) fafbOxOxSurf[0] = fafbOxOxSurf[k] ;
dfafbOxOxSurf[k] = dpotqn[k] - ddij/r ;
}
else { fafbTiOxSurf[k] = potqn[k] - dij ;
if (k == 1) fafbTiOxSurf[0] = fafbTiOxSurf[k] ;
dfafbTiOxSurf[k] = dpotqn[k] - ddij/r ;}
}
} //for k
//end of make the table fafbOxOxSurf
// Makes the table fafbOxOxBB
rc = cutmax;
if(strcmp(params[i].nom,"O")==0 || strcmp(params[j].nom,"O")==0){
if(strcmp(params[i].nom,"O")==0) {
ra = ROxBB;
za = (2.0*params[i].ne + 1.0)/(4.0*ra);}
if(strcmp(params[j].nom,"O")==0) {
rb = ROxBB;
zb = (2.0*params[j].ne + 1.0)/(4.0*rb); }
ii = 0 ; nang =cang= 5.0 ;
// --------------------------
for (k = 0; k < kmax+5; k++)
// --------------------------
{
gam = dgam = dza = dzb = d2zaa = d2zab =
d2zbb = d2zra = d2zrb = d2gamr2 = 0.0 ;
dij = 0.0 ;
s = static_cast<double>(k)*ds ; r = sqrt(s) ;
if (k==0) r=10e-30;
gammas(na,nb,za,zb,r,gam,dgam,dza,dzb,
d2zaa,d2zab,d2zbb,d2zra,d2zrb,d2gamr2) ;
// --- Jij
dij = 14.4 * (1.0/r - static_cast<double>(gam));
ddij = 14.4 * (-1.0/(r*r) - static_cast<double>(dgam)) ;
if (dij < 0.01 && ii==0) {
ii=2;
if (ii==2) if (verbose) printf ("rc : %f\n",r);
rc = r ; ii=1 ;
if ((rc+nang)>rcoupe) nang = rcoupe - rc ;
bCoeff = (2*dij+ddij*nang)/(dij*nang);
aCoeff = dij*exp(-bCoeff*rc) /square(nang);
}
if (r > rc) {
dij = aCoeff *square(r- rc-nang) *exp(bCoeff*r);
ddij = aCoeff*(r- rc-nang) *(2+bCoeff*(r-rc-nang))*exp(bCoeff*r);
}
if (r > (rc+nang)) {dij = 0.0 ; ddij = 0.0;}
if(strcmp(params[i].nom,"O")==0 && strcmp(params[j].nom,"O")==0){
fafbOxOxBB[k] = potqn[k] - dij ;
if (k == 1) fafbOxOxBB[0] = fafbOxOxBB[k] ;
dfafbOxOxBB[k] = dpotqn[k] - ddij/r ; }
else { fafbTiOxBB[k] = potqn[k] - dij ;
if (k == 1) fafbTiOxBB[0] = fafbTiOxBB[k] ;
dfafbTiOxBB[k] = dpotqn[k] - ddij/r ;
}
}
} //for k
//end of make the table fafbOxOxBB
}
} //for i,j
//if (fichier) fichier.close() ;
}
/* ---------------------------------------------------------------------*/
void PairSMTBQ::potqeq(int i, int j, double qi, double qj, double rsq,
double &fforce, int eflag, double &eng)
{
/* ===================================================================
Coulombian energy calcul between i and j atoms
with fafb table make in sm_table().
fafb[i][j] : i is the table's step (r)
j is the interaction's # (in intype[itype][jtype])
dfafb is derivate energy (force)
==================================================================== */
int itype,jtype,l,m;
double r,t1,t2,sds,xi,engBulk,engSurf,fforceBulk,fforceSurf,dcoordloc,dcoupureloc;
double engBB,fforceBB, dIntfcoup2loc,iCoord,jCoord,iIntfCoup2,jIntfCoup2;
int *type = atom->type;
// int n = atom->ntypes;
itype = map[type[i]];
jtype = map[type[j]];
m = coultype[itype][jtype];
r = rsq;
sds = r/ds ; l = int(sds) ;
xi = sds - static_cast<double>(l) ;
iCoord=coord[i];
jCoord=coord[j];
iIntfCoup2= Intfcoup2(iCoord,coordOxBulk,0.15);
jIntfCoup2= Intfcoup2(jCoord,coordOxBulk,0.15);
// ---- Energies Interpolation
t1 = fafb[l][m] + (fafb[l+1][m] - fafb[l][m])*xi;
t2 = fafb[l+1][m] + (fafb[l+2][m] - fafb[l+1][m])*(xi-1.0);
engBulk = qi*qj*(t1 + (t2 - t1)*xi/2.0);
eng=engBulk;
// ---- Forces Interpolation
t1 = dfafb[l][m] + (dfafb[l+1][m] - dfafb[l][m])*xi;
t2 = dfafb[l+1][m] + (dfafb[l+2][m] - dfafb[l+1][m])*(xi-1);
fforce = - qi*qj*(t1 + (t2 - t1)*xi/2.0) ;
if(strcmp(params[itype].nom,"O")==0 || strcmp(params[jtype].nom,"O")==0){
if(strcmp(params[itype].nom,"O")==0 && strcmp(params[jtype].nom,"O")==0){
// between two oxygens
t1 = fafbOxOxSurf[l] + (fafbOxOxSurf[l+1] - fafbOxOxSurf[l])*xi;
t2 = fafbOxOxSurf[l+1] + (fafbOxOxSurf[l+2] - fafbOxOxSurf[l+1])*(xi-1.0);
engSurf = qi*qj*(t1 + (t2 - t1)*xi/2.0);
t1 = fafbOxOxBB[l] + (fafbOxOxBB[l+1] - fafbOxOxBB[l])*xi;
t2 = fafbOxOxBB[l+1] + (fafbOxOxBB[l+2] - fafbOxOxBB[l+1])*(xi-1.0);
engBB = qi*qj*(t1 + (t2 - t1)*xi/2.0);
eng= engBulk + (iCoord+jCoord-2*coordOxBulk)/(2*(coordOxBB-coordOxBulk)) *(engBB-engBulk)
+ (iIntfCoup2+jIntfCoup2)*((engBulk-engSurf)/(2*(coordOxBulk-coordOxSurf))
- (engBB-engBulk)/(2*(coordOxBB-coordOxBulk))) ;
// ---- Interpolation des forces
fforceBulk=fforce;
t1 = dfafbOxOxSurf[l] + (dfafbOxOxSurf[l+1] - dfafbOxOxSurf[l])*xi;
t2 = dfafbOxOxSurf[l+1] + (dfafbOxOxSurf[l+2] - dfafbOxOxSurf[l+1])*(xi-1);
fforceSurf = - qi*qj*(t1 + (t2 - t1)*xi/2.0) ;
t1 = dfafbOxOxBB[l] + (dfafbOxOxBB[l+1] - dfafbOxOxBB[l])*xi;
t2 = dfafbOxOxBB[l+1] + (dfafbOxOxBB[l+2] - dfafbOxOxBB[l+1])*(xi-1);
fforceBB = - qi*qj*(t1 + (t2 - t1)*xi/2.0) ;
fforce= fforceBulk + (iCoord+jCoord-2*coordOxBulk)/(2*(coordOxBB-coordOxBulk))*(fforceBB-fforceBulk)
+ (iIntfCoup2+jIntfCoup2)*((fforceBulk-fforceSurf)/(2*(coordOxBulk-coordOxSurf))
- (fforceBB-fforceBulk)/(2*(coordOxBB-coordOxBulk))) ;
} else { // between metal and oxygen
t1 = fafbTiOxSurf[l] + (fafbTiOxSurf[l+1] - fafbTiOxSurf[l])*xi;
t2 = fafbTiOxSurf[l+1] + (fafbTiOxSurf[l+2] - fafbTiOxSurf[l+1])*(xi-1.0);
engSurf = qi*qj*(t1 + (t2 - t1)*xi/2.0);
t1 = fafbTiOxBB[l] + (fafbTiOxBB[l+1] - fafbTiOxBB[l])*xi;
t2 = fafbTiOxBB[l+1] + (fafbTiOxBB[l+2] - fafbTiOxBB[l+1])*(xi-1.0);
engBB = qi*qj*(t1 + (t2 - t1)*xi/2.0);
if(strcmp(params[jtype].nom,"O")==0) //the atom j is an oxygen
{ iIntfCoup2=jIntfCoup2;
iCoord=jCoord; }
eng = engBulk + (engBulk-engSurf)/(coordOxBulk-coordOxSurf) * iIntfCoup2
+ (engBB-engBulk)/(coordOxBB-coordOxBulk) * (iCoord-coordOxBulk-iIntfCoup2);
// ---- Forces Interpolation
fforceBulk=fforce;
t1 = dfafbTiOxSurf[l] + (dfafbTiOxSurf[l+1] - dfafbTiOxSurf[l])*xi;
t2 = dfafbTiOxSurf[l+1] + (dfafbTiOxSurf[l+2] - dfafbTiOxSurf[l+1])*(xi-1);
fforceSurf = - qi*qj*(t1 + (t2 - t1)*xi/2.0) ;
t1 = dfafbTiOxBB[l] + (dfafbTiOxBB[l+1] - dfafbTiOxBB[l])*xi;
t2 = dfafbTiOxBB[l+1] + (dfafbTiOxBB[l+2] - dfafbTiOxBB[l+1])*(xi-1);
fforceBB = - qi*qj*(t1 + (t2 - t1)*xi/2.0) ;
dcoordloc = fcoupured(sqrt(r),r1Coord,r2Coord) ;
dcoupureloc = fcoupured(iCoord,coordOxSurf,coordOxBulk) ;
dIntfcoup2loc= fcoup2(iCoord,coordOxBulk,0.15)*dcoupureloc ;
fforce = fforceBulk + 1/(coordOxBulk-coordOxSurf) * ((fforceBulk-fforceSurf)* iIntfCoup2
- (engBulk-engSurf) *dIntfcoup2loc)
+ 1/(coordOxBB-coordOxBulk) * ((fforceBB-fforceBulk)*(iCoord-coordOxBulk- iIntfCoup2)
- (engBB-engBulk) *(dcoordloc-dIntfcoup2loc));
}
}
}
/* -------------------------------------------------------------------- */
void PairSMTBQ::pot_ES (int i, int j, double rsq, double &eng)
{
/* ===================================================================
Coulombian potentiel energy calcul between i and j atoms
with fafb table make in sm_table().
fafb[i][j] : i is the table's step (r)
j is the interaction's # (in intype[itype][jtype])
dfafb is derivate energy (force)
==================================================================== */
int itype,jtype,l,m;
double r,t1,t2,sds,xi,engBulk,engSurf;
double engBB,iCoord,jCoord,iIntfCoup2,jIntfCoup2;
int *type = atom->type;
// int n = atom->ntypes;
itype = map[type[i]];
jtype = map[type[j]];
m = coultype[itype][jtype];
r = rsq;
sds = r/ds ; l = int(sds) ;
xi = sds - static_cast<double>(l) ;
iCoord=coord[i];
jCoord=coord[j];
iIntfCoup2= Intfcoup2(iCoord,coordOxBulk,0.15);
jIntfCoup2= Intfcoup2(jCoord,coordOxBulk,0.15);
// ---- Energies Interpolation
t1 = fafb[l][m] + (fafb[l+1][m] - fafb[l][m])*xi;
t2 = fafb[l+1][m] + (fafb[l+2][m] - fafb[l+1][m])*(xi-1.0);
eng = (t1 + (t2 - t1)*xi/2.0);
engBulk=eng;
if(itype==0 || jtype==0){
if(itype==0 && jtype==0){ // between two oxygens
t1 = fafbOxOxSurf[l] + (fafbOxOxSurf[l+1] - fafbOxOxSurf[l])*xi;
t2 = fafbOxOxSurf[l+1] + (fafbOxOxSurf[l+2] - fafbOxOxSurf[l+1])*(xi-1.0);
engSurf = (t1 + (t2 - t1)*xi/2.0);
t1 = fafbOxOxBB[l] + (fafbOxOxBB[l+1] - fafbOxOxBB[l])*xi;
t2 = fafbOxOxBB[l+1] + (fafbOxOxBB[l+2] - fafbOxOxBB[l+1])*(xi-1.0);
engBB = (t1 + (t2 - t1)*xi/2.0);
eng= engBulk + (iCoord+jCoord-2*coordOxBulk)/(2*(coordOxBB-coordOxBulk))*(engBB-engBulk)
+ (iIntfCoup2+jIntfCoup2)*((engBulk-engSurf)/(2*(coordOxBulk-coordOxSurf))
- (engBB-engBulk)/(2*(coordOxBB-coordOxBulk))) ;
} else { // between metal and oxygen
t1 = fafbTiOxSurf[l] + (fafbTiOxSurf[l+1] - fafbTiOxSurf[l])*xi;
t2 = fafbTiOxSurf[l+1] + (fafbTiOxSurf[l+2] - fafbTiOxSurf[l+1])*(xi-1.0);
engSurf = (t1 + (t2 - t1)*xi/2.0);
t1 = fafbTiOxBB[l] + (fafbTiOxBB[l+1] - fafbTiOxBB[l])*xi;
t2 = fafbTiOxBB[l+1] + (fafbTiOxBB[l+2] - fafbTiOxBB[l+1])*(xi-1.0);
engBB = (t1 + (t2 - t1)*xi/2.0);
if (jtype==0) { //the atom j is an oxygen
iIntfCoup2=jIntfCoup2;
iCoord=jCoord;
}
eng = engBulk + (engBulk-engSurf)/(coordOxBulk-coordOxSurf)*iIntfCoup2
+ (engBB-engBulk)/(coordOxBB-coordOxBulk) * (iCoord-coordOxBulk-iIntfCoup2);
}
}
}
/* -------------------------------------------------------------------- */
void PairSMTBQ::pot_ES2 (int i, int j, double rsq, double &pot)
{
int l,m,itype,jtype;
double sds,xi,t1,t2,r;
int *type = atom->type;
if (sqrt(rsq) > cutmax) return ;
itype = map[type[i]];
jtype = map[type[j]];
m = coultype[itype][jtype];
r = rsq ;
sds = r/ds ; l = int(sds) ;
xi = sds - static_cast<double>(l) ;
// ---- Energies Interpolation
t1 = fafb[l][m] + (fafb[l+1][m] - fafb[l][m])*xi;
t2 = fafb[l+1][m] + (fafb[l+2][m] - fafb[l+1][m])*(xi-1.0);
pot = (t1 + (t2 - t1)*xi/2.0) ;
}
/* --------------------------------------------------------------------
Oxygen-Oxygen Interaction
-------------------------------------------------------------------- */
void PairSMTBQ::rep_OO(Intparam *intparam, double rsq, double &fforce,
int eflag, double &eng)
{
double r,tmp_exp,tmp;
double A = intparam->abuck ;
double rho = intparam->rhobuck ;
r = sqrt(rsq);
tmp = - r/rho ;
tmp_exp = exp( tmp );
eng = A * tmp_exp ;
fforce = A/rho * tmp_exp / r ; //( - )
}
void PairSMTBQ::Attr_OO(Intparam *intparam, double rsq, double &fforce,
int eflag, double &eng)
{
double r,tmp_exp;
double aOO = intparam->aOO ;
double bOO = intparam->bOO ;
double r1OO = intparam->r1OO ;
double r2OO = intparam->r2OO ;
r = sqrt(rsq);
tmp_exp= exp( bOO* r);
eng = aOO * tmp_exp* fcoupure(r,r1OO,r2OO);
fforce = - (aOO*bOO * tmp_exp * fcoupure(r,r1OO,r2OO)+ aOO*tmp_exp *fcoupured(r,r1OO,r2OO))/ r ; //( - )
}
/* ----------------------------------------------------------------------
covalente Interaction
----------------------------------------------------------------------*/
void PairSMTBQ::tabsm()
{
int k,m;
double s,r,tmpb,tmpr,fcv,fcdv;
memory->create(tabsmb,kmax,maxintsm+1,"pair:tabsmb");
memory->create(tabsmr,kmax,maxintsm+1,"pair:tabsmr");
memory->create(dtabsmb,kmax,maxintsm+1,"pair:dtabsmb");
memory->create(dtabsmr,kmax,maxintsm+1,"pair:dtabsmr");
for (m = 0; m <= maxintparam; m++) {
if (intparams[m].intsm == 0) continue;
double rc1 = intparams[m].dc1;
double rc2 = intparams[m].dc2;
double A = intparams[m].a;
double p = intparams[m].p;
double Ksi = intparams[m].ksi;
double q = intparams[m].q;
double rzero = intparams[m].r0;
int sm = intparams[m].intsm;
for (k=0; k < kmax; k++)
{
s = static_cast<double>(k)*ds ; r = sqrt(s);
if (k==0) r=10e-30;
tmpb = exp( -2.0*q*(r/rzero - 1.0));
tmpr = exp( -p*(r/rzero - 1.0));
if (r <= rc1)
{
// -- Energy
tabsmb[k][sm] = Ksi*Ksi * tmpb ;
tabsmr[k][sm] = A * tmpr ;
// -- Force
/* dtabsmb ne correspond pas vraiment a une force puisqu'il y a le /r
(on a donc une unite force/distance). Le programme multiplie ensuite
(dans le PairSMTBQ::compute ) dtabsmb par la projection du vecteur r
sur un axe x (ou y ou z) pour determiner la composante de la force selon
cette direction. Donc tout est ok au final. */
dtabsmb[k][sm] = - 2.0 *Ksi*Ksi* q/rzero * tmpb /r;
dtabsmr[k][sm] = - A * p/rzero * tmpr/r ;
} // if
else if (r > rc1 && r <= rc2)
{
// -- Energie
fcv = fcoupure(r,intparams[sm].dc1,intparams[sm].dc2);
tabsmb[k][sm] = fcv* Ksi*Ksi * tmpb ;
tabsmr[k][sm] = fcv* A * tmpr ;
// -- Force
/* dtabsmb ne correspond pas vraiment a une force puisqu'il y a le /r
(on a donc une unite force/distance). Le programme multiplie ensuite
(dans le PairSMTBQ::compute ) d tabsmb par la projection du vecteur
r sur un axe x (ou y ou z) pour determiner la composante de la force
selon cette direction. Donc tout est ok au final. */
fcdv = fcoupured(r,intparams[sm].dc1,intparams[sm].dc2);
dtabsmb[k][sm] = (fcv*( - 2.0 *Ksi*Ksi* q/rzero * tmpb )+fcdv* Ksi*Ksi * tmpb )/r ;
dtabsmr[k][sm] = (fcv*( - A * p/rzero * tmpr )+fcdv*A * tmpr )/r ;
}
else
{
// -- Energie
tabsmb[k][sm] = 0.0;
tabsmr[k][sm] = 0.0;
// -- Force
dtabsmb[k][sm] = 0.0;
dtabsmr[k][sm] = 0.0;
}
} // for kmax
} // for maxintparam
}
/* -------------------------------------------------------------- */
void PairSMTBQ::repulsive(Intparam *intparam, double rsq, int i, int j,
double &fforce, int eflag, double &eng)
{
/* ================================================
rsq : square of ij distance
fforce : repulsion force
eng : repulsion energy
eflag : Si oui ou non on calcule l'energie
=================================================*/
int l;
double r,sds,xi,t1,t2,dt1,dt2,sweet;
double rrcs = intparam->dc2;
int sm = intparam->intsm;
// printf ("On rentre dans repulsive\n");
r = rsq;
if (sqrt(r) > rrcs) return ;
sds = r/ds ; l = int(sds) ;
xi = sds - static_cast<double>(l) ;
t1 = tabsmr[l][sm] + (tabsmr[l+1][sm] - tabsmr[l][sm])*xi ;
t2 = tabsmr[l+1][sm] + (tabsmr[l+2][sm] - tabsmr[l+1][sm])*(xi-1.0) ;
dt1 = dtabsmr[l][sm] + (dtabsmr[l+1][sm] - dtabsmr[l][sm])*xi ;
dt2 = dtabsmr[l+1][sm] + (dtabsmr[l+2][sm] - dtabsmr[l+1][sm])*(xi-1.0) ;
if (strcmp(intparam->mode,"oxide") == 0)
{
fforce = - 2.0*(dt1 + (dt2 - dt1)*xi/2.0);
eng = (t1 + (t2 - t1)*xi/2.0) ;
}
else if (strcmp(intparam->mode,"metal") == 0)
{
sweet = 1.0;
fforce = - 2.0*(dt1 + (dt2 - dt1)*xi/2.0) * sweet ;
eng = (t1 + (t2 - t1)*xi/2.0) * sweet ;
}
}
/* --------------------------------------------------------------------------------- */
void PairSMTBQ::attractive(Intparam *intparam, double rsq,
int eflag, int i, double iq, int j, double jq)
{
int itype,l;
double r,t1,t2,xi,sds;
double sweet,mu;
double rrcs = intparam->dc2;
int *type = atom->type;
int sm = intparam->intsm;
itype = map[type[i]];
r = rsq;
if (sqrt(r) > rrcs) return ;
sds = r/ds ; l = int(sds) ;
xi = sds - static_cast<double>(l) ;
t1 = tabsmb[l][sm] + (tabsmb[l+1][sm] - tabsmb[l][sm])*xi ;
t2 = tabsmb[l+1][sm] + (tabsmb[l+2][sm] - tabsmb[l+1][sm])*(xi-1.0) ;
if (strcmp(intparam->mode,"oxide") == 0) {
mu = 0.5*(sqrt(params[1].sto) + sqrt(params[0].sto));
// dq = fabs(params[itype].qform) - fabs(iq);
// dqcov = dq*(2.0*ncov/params[itype].sto - dq);
sbcov[i] += (t1 + (t2 - t1)*xi/2.0) *params[itype].sto*mu*mu;
// if (i < 10) printf ("i %d, iq %f sbcov %f \n",i,iq,sbcov[i]);
if (sqrt(r)<r1Coord) { coord[i] += 1 ; }
else if (sqrt(r)<r2Coord){ coord[i] += fcoupure(sqrt(r),r1Coord,r2Coord) ;}
}
else if (strcmp(intparam->mode,"metal") == 0) {
sweet = 1.0;
sbmet[i] += (t1 + (t2 - t1)*xi/2.0) * sweet ;
}
}
/* ---------------------------------------------------------------------- */
void PairSMTBQ::f_att(Intparam *intparam, int i, int j,double rsq, double &fforce)
{
int itype,jtype,l;
int *type = atom->type;
double r,sds,xi,dt1,dt2,dq,dqcovi,dqcovj;
double fcov_ij,fcov_ji,sweet,iq,jq,mu;
int sm = intparam->intsm;
double *q = atom->q;
itype = map[type[i]];
jtype = map[type[j]];
iq = q[i] ; jq = q[j];
r = rsq;
sds = r/ds ; l = int(sds) ;
xi = sds - static_cast<double>(l) ;
dt1 = dtabsmb[l][sm] + (dtabsmb[l+1][sm] - dtabsmb[l][sm])*xi ;
dt2 = dtabsmb[l+1][sm] + (dtabsmb[l+2][sm] - dtabsmb[l+1][sm])*(xi-1.0) ;
dq = fabs(params[itype].qform) - fabs(iq);
dqcovi = dq*(2.0*ncov/params[itype].sto - dq);
dq = fabs(params[jtype].qform) - fabs(jq);
dqcovj = dq*(2.0*ncov/params[jtype].sto - dq);
if (strcmp(intparam->mode,"oxide") == 0) {
//------------------------------------------
mu = 0.5*(sqrt(params[1].sto) + sqrt(params[0].sto));
fcov_ij = (dt1 + (dt2 - dt1)*xi/2.0) * dqcovi *params[itype].sto*mu*mu;
fcov_ji = (dt1 + (dt2 - dt1)*xi/2.0) * dqcovj *params[jtype].sto*mu*mu;
fforce = 0.5 * ( fcov_ij/sqrt(sbcov[i]*dqcovi + sbmet[i])
+ fcov_ji/sqrt(sbcov[j]*dqcovj + sbmet[j]) ) ;
}
else if (strcmp(intparam->mode,"metal") == 0) {
//-----------------------------------------------
sweet = 1.0;
fcov_ij = (dt1 + (dt2 - dt1)*xi/2.0) * sweet ;
fforce = 0.5 * fcov_ij*( 1.0/sqrt(sbcov[i]*dqcovi + sbmet[i])
+ 1.0/sqrt(sbcov[j]*dqcovj + sbmet[j]) ) ;
}
}
/* ---------------------------------------------------------------------- */
void PairSMTBQ::pot_COV(Param *param, int i, double &qforce)
{
double iq,dq,DQ,sign;
double *q = atom->q;
double qform = param->qform;
double sto = param->sto;
sign = qform / fabs(qform);
iq = q[i];
dq = fabs(qform) - fabs(iq);
DQ = dq*(2.0*ncov/sto - dq);
if (fabs(iq) < 1.0e-7 || fabs(sbcov[i]) < 1.0e-7) {
qforce = 0.0; }
else {
qforce = sign*sbcov[i]/sqrt(sbcov[i]*DQ + sbmet[i])*(ncov/sto - dq) ;
}
}
/* ---------------------------------------------------------------------- */
double PairSMTBQ::potmet(Intparam *intparam, double rsq,
int i, double iq, int j, double jq)
{
int l,itype,jtype;
int *type = atom->type;
double chi,sds,xi,t1,t2,r,dsweet,dq,dqcovi,dqcovj;
int sm = intparam->intsm;
itype = map[type[i]];
jtype = map[type[j]];
r = rsq;
sds = r/ds ; l = int(sds) ;
xi = sds - static_cast<double>(l) ;
t1 = tabsmb[l][sm] + (tabsmb[l+1][sm] - tabsmb[l][sm])*xi ;
t2 = tabsmb[l+1][sm] + (tabsmb[l+2][sm] - tabsmb[l+1][sm])*(xi-1.0) ;
dq = fabs(params[itype].qform) - fabs(iq);
dqcovi = dq*(2.0*ncov/params[itype].sto - dq);
dq = fabs(params[jtype].qform) - fabs(jq);
dqcovj = dq*(2.0*ncov/params[jtype].sto - dq);
dsweet = 0.0;
chi = (t1 + (t2 - t1)*xi/2.0) * dsweet *( 1.0/(2.0*sqrt(sbcov[i]*dqcovi+sbmet[i]))
+ 1.0/(2.0*sqrt(sbcov[j]*dqcovj+sbmet[j])) );
return chi;
}
/* ----------------------------------------------------------------------
Cutting Function
----------------------------------------------------------------------*/
/* -------------------------------------------------------------------- */
double PairSMTBQ::fcoupure(double r, double rep_dc1, double rep_dc2)
{
double ddc,a3,a4,a5,x;
if (r<rep_dc1)
{return 1;}
else if (r> rep_dc2)
{return 0;}
else
{
ddc = rep_dc2 - rep_dc1;
x = r - rep_dc2;
a3 = -10/(ddc*ddc*ddc);
a4 = -15/(ddc*ddc*ddc*ddc);
a5 = -6/(ddc*ddc*ddc*ddc*ddc);
return x*x*x*(a3 + x*(a4 + x*a5));}
}
/* ----------------------------------------------------------------------
Derivate of cutting function
----------------------------------------------------------------------*/
/* ----------------------------------------------------------------------- */
double PairSMTBQ::fcoupured(double r, double rep_dc1, double rep_dc2)
{
double ddc,a3,a4,a5,x;
if ( r>rep_dc1 && r<rep_dc2) {
ddc = rep_dc2 - rep_dc1;
x = r - rep_dc2;
a3 = -10/(ddc*ddc*ddc);
a4 = -15/(ddc*ddc*ddc*ddc);
a5 = -6/(ddc*ddc*ddc*ddc*ddc);
return x*x*(3*a3 + x*(4*a4 + 5*x*a5));}
else {return 0;}
}
/* ----------------------------------------------------------------------
cutting function for derive (force)
----------------------------------------------------------------------*/
/* -------------------------------------------------------------------- */
double PairSMTBQ::fcoup2(double c, double x, double delta)
{
double dc;
if (c<x-delta)
{return 1;}
else if (c> x+delta)
{return 0;}
else
{
dc = c - x-delta;
return dc*dc*(3*delta+dc)/(4*delta*delta*delta);
}
}
/* ----------------------------------------------------------------------
Primitive of cutting function for derive (force)
----------------------------------------------------------------------*/
/* -------------------------------------------------------------------- */
double PairSMTBQ::Primfcoup2(double c, double x, double delta)
{
return (c*(c*c*c - 4* c*c* x - 4* (x - 2 *delta) * (x+delta)*(x+delta) +
6* c *(x*x - delta*delta)))/(16* delta*delta*delta);
}
/* ----------------------------------------------------------------------
Integral of cutting function for derive (force) between x and c
----------------------------------------------------------------------*/
/* -------------------------------------------------------------------- */
double PairSMTBQ::Intfcoup2(double c, double x, double delta)
{
if (c<x-delta)
{return c - x + delta + Primfcoup2(x-delta,x,delta) - Primfcoup2(x,x,delta) ;}
else if (c> x+delta)
{return Primfcoup2(x+delta,x,delta) - Primfcoup2(x,x,delta) ;}
else
{
return Primfcoup2(c,x,delta) - Primfcoup2(x,x,delta) ;}
}
/* ---------------------------------------------------------------------
Energy derivation respect charge Q
--------------------------------------------------------------------- */
void PairSMTBQ::QForce_charge(int loop)
{
int i,j,ii,jj,jnum;
int itype,jtype,m,gp;
double xtmp,ytmp,ztmp;
double rsq;
int *ilist,*jlist,*numneigh,**firstneigh;
double iq,jq,fqi,fqj,fqij,fqij2,fqjj;
int eflag = 0;
double **x = atom->x;
double *q = atom->q;
int *type = atom->type;
int step = update->ntimestep;
int inum = list->inum;
ilist = list->ilist;
numneigh = list->numneigh;
firstneigh = list->firstneigh;
// loop over full neighbor list of my atoms
fqi = fqj = fqij = fqij2 = fqjj = 0.0;
// ==================
if (loop == 0) {
// ==================
memset(sbcov,0,sizeof(double)*atom->nmax);
memset(coord,0,sizeof(double)*atom->nmax);
memset(sbmet,0,sizeof(double)*atom->nmax);
for (ii = 0; ii < inum; ii ++) {
//--------------------------------
i = ilist[ii];
itype = map[type[i]];
gp = flag_QEq[i];
itype = map[type[i]];
xtmp = x[i][0];
ytmp = x[i][1];
ztmp = x[i][2];
iq = q[i];
// two-body interactions
jlist = firstneigh[i];
jnum = numneigh[i];
for (jj = 0; jj < jnum; jj++) {
// -------------------------------
j = jlist[jj];
j &= NEIGHMASK;
jtype = map[type[j]];
jq = q[j];
m = intype[itype][jtype];
if (intparams[m].intsm == 0) continue ;
const double delx = x[j][0] - xtmp;
const double dely = x[j][1] - ytmp;
const double delz = x[j][2] - ztmp;
rsq = delx*delx + dely*dely + delz*delz;
// Covalente charge forces - sbcov initialization
// ------------------------------------------------
if (sqrt(rsq) > intparams[m].dc2) continue;
attractive (&intparams[m],rsq,eflag,i,iq,j,jq);
} // ---------------------------------------------- for jj
} // -------------------------------------------- ii
// ===============================================
// Communicates the tables *sbcov and *sbmet
// to calculate the N-body forces
// ================================================
forward (sbcov) ; // reverse (sbcov);
forward (coord) ; // reverse (coord);
forward (sbmet) ; // reverse (sbmet);
if (nteam == 0) return; //no oxide
if (Qstep == 0 || (step % Qstep != 0)) return;
// =======================
} // End of If(loop)
// =======================
// ===============================================
for (ii=0; ii<inum; ii++)
{
i = ilist[ii]; itype = map[type[i]];
gp = flag_QEq[i]; iq = q[i];
potmad[i] = potself[i] = potcov[i] = 0.0 ;
if (gp == 0) continue;
xtmp = x[i][0];
ytmp = x[i][1];
ztmp = x[i][2];
fqi = 0.0 ;
// Madelung potential
// --------------------
potmad[i] += 2.0*Vself*iq ;
// charge force from self energy
// -----------------------------
fqi = qfo_self(&params[itype],iq);
potself[i] = fqi ;
// Loop on Second moment neighbor
// -------------------------------
jlist = firstneigh[i];
jnum = numneigh[i];
for (jj = 0; jj < jnum; jj++)
{
j = jlist[jj];
j &= NEIGHMASK;
jtype = map[type[j]];
m = intype[itype][jtype];
jq = q[j];
const double delx = x[j][0] - xtmp;
const double dely = x[j][1] - ytmp;
const double delz = x[j][2] - ztmp;
rsq = delx*delx + dely*dely + delz*delz;
// long range q-dependent
if (sqrt(rsq) > cutmax) continue;
// 1/r charge forces
// --------------------
fqij = 0.0;
// pot_ES2 (i,j,rsq,fqij2);
pot_ES (i,j,rsq,fqij);
potmad[i] += jq*fqij ;
} // ------ jj
fqi = 0.0;
pot_COV (&params[itype],i,fqi) ;
potcov[i] = fqi ;
} // ------- ii
}
/* ---------------------------------------------------------------------- */
void PairSMTBQ::Charge()
{
int i,ii,iloop,itype,gp,m;
int *ilist;
double heatpq,qmass,dtq,dtq2,qtot,qtotll;
double t_init,t_end,dt;
double *Transf,*TransfAll;
double *q = atom->q;
double **x = atom->x;
int *type = atom->type;
int step = update->ntimestep;
int inum = list->inum;
ilist = list->ilist;
if (me == 0) t_init = MPI_Wtime();
if (step == 0) cluster = 0;
// ---------------------------
// Mise en place des groupes
// ---------------------------
if (strcmp(QEqMode,"BulkFromSlab") == 0)
groupBulkFromSlab_QEq();
else if (strcmp(QEqMode,"QEqAll") == 0)
groupQEqAll_QEq();
else if (strcmp(QEqMode,"QEqAllParallel") == 0)
groupQEqAllParallel_QEq();
else if (strcmp(QEqMode,"Surface") == 0)
groupSurface_QEq();
if (nteam+1 != cluster) {
memory->destroy(nQEqall);
memory->destroy(nQEqaall);
memory->destroy(nQEqcall);
cluster = nteam+1;
memory->create(nQEqall,nteam+1,"pair:nQEq");
memory->create(nQEqaall,nteam+1,"pair:nQEqa");
memory->create(nQEqcall,nteam+1,"pair:nQEqc");
}
// ---------------------------
double enegtotall[nteam+1],enegchkall[nteam+1],enegmaxall[nteam+1],qtota[nteam+1],qtotc[nteam+1];
double qtotcll[nteam+1],qtotall[nteam+1];
double sigmaa[nteam+1],sigmac[nteam+1],sigmaall[nteam+1],sigmacll[nteam+1];
int end[nteam+1], nQEq[nteam+1],nQEqc[nteam+1],nQEqa[nteam+1];
iloop = 0;
heatpq = 0.07;
qmass = 0.000548580;
dtq = 0.0006; // 0.0006
dtq2 = 0.5*dtq*dtq/qmass;
double enegchk[nteam+1];
double enegtot[nteam+1];
double enegmax[nteam+1];
for (i=0; i<nteam+1; i++) {
nQEq[i] = nQEqa[i] = nQEqc[i] = 0;
nQEqall[i] = nQEqcall[i] = nQEqaall[i] = end[i]= 0;
enegchk[i] = enegtot[i] = enegmax[i] = 0.0;
qtota[i] = qtotc[i] = qtotall[i] = qtotcll[i] = 0.0;
sigmaall[i] = sigmacll[i] = 0.0;
}
qtot = qtotll = 0.0 ;
for (ii = 0; ii < inum; ii++) {
i = ilist[ii]; itype = map[type[i]];
gp = flag_QEq[i];
q1[i] = q2[i] = qf[i] = 0.0;
qtot += q[i] ;
nQEq[gp] += 1;
if (itype != 0) { qtotc[gp] += q[i]; nQEqc[gp] += 1; }
if (itype == 0) { qtota[gp] += q[i]; nQEqa[gp] += 1; }
}
MPI_Allreduce(nQEq,nQEqall,nteam+1,MPI_INT,MPI_SUM,world);
MPI_Allreduce(nQEqc,nQEqcall,nteam+1,MPI_INT,MPI_SUM,world);
MPI_Allreduce(nQEqa,nQEqaall,nteam+1,MPI_INT,MPI_SUM,world);
MPI_Allreduce(qtotc,qtotcll,nteam+1,MPI_DOUBLE,MPI_SUM,world);
MPI_Allreduce(qtota,qtotall,nteam+1,MPI_DOUBLE,MPI_SUM,world);
MPI_Allreduce(&qtot,&qtotll,1,MPI_DOUBLE,MPI_SUM,world);
// ---------------------------------
// Init_charge(nQEq,nQEqa,nQEqc);
// ---------------------------------
if (update->ntimestep == 0 && (strcmp(QInitMode,"true") == 0) ) {
//Carefull here it won't be fine if there are more than 2 species!!!
QOxInit=max(QOxInit, -0.98* params[1].qform *nQEqcall[gp]/nQEqaall[gp]) ;
for (ii = 0; ii < inum; ii++) {
i = ilist[ii]; itype = map[type[i]];
gp = flag_QEq[i];
// if (gp == 0) continue;
if (itype == 0) q[i] = QOxInit ;
if (itype > 0) q[i] = -QOxInit * nQEqaall[gp]/nQEqcall[gp];
}
}
if (nteam == 0 || Qstep == 0) return;
if (step % Qstep != 0) return;
// --------------------------------------
// ----
// ----
if (me == 0 && strcmp(Bavard,"false") != 0) {
for (gp = 0; gp < nteam+1; gp++) {
printf (" ++++ Groupe %d - Nox %d Ncat %d\n",gp,nQEqaall[gp],nQEqcall[gp]);
if (nQEqcall[gp] !=0 && nQEqaall[gp] !=0 )
printf (" neutralite des charges %f\n qtotc %f qtota %f\n",
qtotll,qtotcll[gp]/nQEqcall[gp],qtotall[gp]/nQEqaall[gp]);
printf (" ---------------------------- \n");}
}
// ======================= Tab transfert ==================
// Transf[gp] = enegtot[gp]
// Transf[gp+cluster] = Qtotc[gp]
// Transf[gp+2cluster] = Qtota[gp]
// Transf[3cluster] = Qtot
// -------------------------------------------------------
memory->create(Transf,3*cluster+1,"pair:Tranf");
memory->create(TransfAll,3*cluster+1,"pair:TranfAll");
// ========================================================
// --------------------------------------------
for (iloop = 0; iloop < loopmax; iloop ++ ) {
// --------------------------------------------
qtot = qtotll = Transf[3*cluster] = 0.0 ;
for (gp=0; gp<nteam+1; gp++) {
Transf[gp] = Transf[gp+cluster] = Transf[gp+2*cluster] = 0.0;
TransfAll[gp] = TransfAll[gp+cluster] = TransfAll[gp+2*cluster] = 0.0;
enegtot[gp] = enegtotall[gp] = enegchkall[gp] = enegmaxall[gp] = 0.0 ;
}
for (ii = 0; ii < inum; ii++) {
i = ilist[ii];
q1[i] += qf[i]*dtq2 - heatpq*q1[i];
q[i] += q1[i];
Transf[3*cluster] += q[i];
itype = map[type[i]];
gp = flag_QEq[i];
if (itype == 0) Transf[gp+2*cluster] += q[i];
if (itype != 0) Transf[gp+cluster] += q[i];
}
// Communication des charges
// ---------------------------
forward(q) ; // reverse(q);
// Calcul des potentiel
// ----------------------
QForce_charge(iloop);
// exit(1);
for (ii = 0; ii < inum; ii++)
{
i = ilist[ii]; itype = map[type[i]];
gp = flag_QEq[i];
qf[i] = 0.0;
qf[i] = potself[i]+potmad[i]+potcov[i]+chimet[i] ;
Transf[gp] += qf[i];
}
MPI_Allreduce(Transf,TransfAll,3*cluster+1,MPI_DOUBLE,MPI_SUM,world);
for (i = 0; i < nteam+1; i++) {
if (nQEqall[i] !=0) TransfAll[i] /= static_cast<double>(nQEqall[i]);
enegchk[i] = enegmax[i] = 0.0;
}
for (ii = 0; ii < inum; ii++) {
i = ilist[ii];
itype = map[type[i]];
gp = flag_QEq[i];
if (gp == 0) continue;
q2[i] = TransfAll[gp] - qf[i];
enegmax[gp] = MAX(enegmax[gp],fabs(q2[i]));
enegchk[gp] += fabs(q2[i]);
qf[i] = q2[i];
} // Boucle local
MPI_Allreduce(enegchk,enegchkall,nteam+1,MPI_DOUBLE,MPI_SUM,world);
MPI_Allreduce(enegmax,enegmaxall,nteam+1,MPI_DOUBLE,MPI_MAX,world);
for (gp = 0; gp < nteam+1; gp++) {
if(nQEqall[gp] !=0) {
enegchk[gp] = enegchkall[gp]/static_cast<double>(nQEqall[gp]);
enegmax[gp] = enegmaxall[gp];
}
}
// -----------------------------------------------------
// Convergence Test
// -----------------------------------------------------
m = 0;
for (gp = 1; gp < nteam+1; gp++) {
if (enegchk[gp] <= precision && enegmax[gp] <= 100.0*precision) end[gp] = 1;
}
for (gp = 1; gp < nteam+1; gp++) { m += end[gp] ; }
if (m == nteam) { break; }
// -----------------------------------------------------
// -----------------------------------------------------
for (ii = 0; ii < inum; ii++) {
i = ilist[ii];
q1[i] += qf[i]*dtq2 - heatpq*q1[i];
}
// --------------------------------------------
} // -------------------------------- iloop
// --------------------------------------------
// =======================================
// Charge Communication.
// =======================================
forward(q); // reverse(q);
//:::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::
// ==========================================
// Ecriture des potentiels dans un fichier
// ==========================================
if (strcmp(writepot,"true") == 0 && fmod(static_cast<double>(step), Neverypot) == 0.0) {
ofstream fichierpot("Electroneg_component.txt", ios::out | ios::trunc) ;
for (ii = 0; ii < inum; ii++) {
i = ilist[ii];
itype = map[type[i]];
gp = flag_QEq[i];
if (fichierpot) fichierpot<< setprecision(9) <<i <<" "<<itype<<" "<<x[i][0]<<" "<<x[i][1]
<<" "<<x[i][2]<<" "<<q[i]<<" "<<potself[i] + potmad[i]<<" "<<potcov[i]
<<" "<<sbcov[i]<<" "<<TransfAll[gp]<<endl;
}
if (fichierpot) fichierpot.close() ;
}
//:::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::
// Statistique (ecart type)
// ------------------------
for (i=0; i<nteam+1; i++) {
if(nQEqcall[i] !=0)
{ TransfAll[i+cluster] /= static_cast<double>(nQEqcall[i]) ;
TransfAll[i+2*cluster] /= static_cast<double>(nQEqaall[i]) ;}
sigmaa[i] = sigmac[i] = 0.0;
}
qtot = 0.0 ;
for (ii = 0; ii < inum; ii++)
{
i = ilist[ii];
itype = map[type[i]];
gp = flag_QEq[i];
// qtot += q[i];
if (gp == 0) continue;
if (itype == 0) sigmaa[gp] += (q[i]-TransfAll[gp+2*cluster])*(q[i]-TransfAll[gp+2*cluster]);
if (itype == 1) sigmac[gp] += (q[i]-TransfAll[gp+cluster])*(q[i]-TransfAll[gp+cluster]);
}
MPI_Allreduce(sigmaa,sigmaall,nteam+1,MPI_DOUBLE,MPI_SUM,world);
MPI_Allreduce(sigmac,sigmacll,nteam+1,MPI_DOUBLE,MPI_SUM,world);
for (gp = 1; gp < nteam+1; gp++) {
sigmaall[gp] = sqrt(sigmaall[gp]/static_cast<double>(nQEqaall[gp])) ;
sigmacll[gp] = sqrt(sigmacll[gp]/static_cast<double>(nQEqcall[gp])) ;
}
if (me == 0 && strcmp(Bavard,"false") != 0){
for (gp = 0; gp < nteam+1; gp++) {
printf (" -------------- Groupe %d -----------------\n",gp);
printf (" qtotc %f(+- %f) qtota %f(+- %f)\n",
TransfAll[gp+cluster],sigmacll[gp],TransfAll[gp+2*cluster],sigmaall[gp]);
printf (" Potentiel elec total : %f\n iloop %d, qtot %f\n",TransfAll[gp],iloop,TransfAll[3*cluster]);
printf (" convergence : %f - %f\n",enegchk[gp],enegmax[gp]);
}
t_end = MPI_Wtime();
dt = t_end - t_init;
printf (" temps dans charges : %f seconde. \n",dt);
printf (" ======================================================== \n");
}
// ============== Destroy Tab
memory->destroy(Transf);
memory->destroy(TransfAll);
}
/* ---------------------------------------------------------------------- */
void PairSMTBQ::groupBulkFromSlab_QEq()
{ int ii,i;
double **x=atom->x;
int *ilist;
double ztmp;
int inum = list->inum;
ilist = list->ilist;
for (ii = 0; ii < inum; ii++)
{
i = ilist[ii];
ztmp = x[i][2];
if (ztmp>zlim1QEq && ztmp< zlim2QEq)
flag_QEq[i]=1;
else
flag_QEq[i]=0;
nteam=1;
}
}
// ----------------------------------------------
void PairSMTBQ::groupQEqAll_QEq()
{ int ii,i;
int *ilist;
int inum = list->inum;
ilist = list->ilist;
nteam=1;
for (ii = 0; ii < inum; ii++)
{
i= ilist[ii];
flag_QEq[i]=1;
}
}
// ----------------------------------------------
void PairSMTBQ::groupSurface_QEq()
{ int ii,i;
double **x=atom->x;
int *ilist;
double ztmp;
int inum = list->inum;
ilist = list->ilist;
for (ii = 0; ii < inum; ii++)
{
i = ilist[ii];
ztmp = x[i][2];
if (ztmp>zlim1QEq)
flag_QEq[i]=1;
else
flag_QEq[i]=0;
nteam=1;
}
}
void PairSMTBQ::groupQEqAllParallel_QEq()
{
int ii,i,jj,j,kk,k,itype,jtype,ktype,jnum,m,gp,zz,z,kgp;
int iproc,team_elt[10][nproc],team_QEq[10][nproc][5];
int *ilist,*jlist,*numneigh,**firstneigh,ngp,igp;
double delr[3],xtmp,ytmp,ztmp,rsq;
int **flag_gp, *nelt, **tab_gp;
int QEq,QEqall[nproc];
double **x = atom->x;
int *type = atom->type;
const int nlocal = atom->nlocal;
const int nghost = atom->nghost;
const int nall = nlocal + nghost;
int inum = list->inum;
ilist = list->ilist;
numneigh = list->numneigh;
firstneigh = list->firstneigh;
// +++++++++++++++++++++++++++++++++++++++++++++++++
// On declare et initialise nos p'tits tableaux
// +++++++++++++++++++++++++++++++++++++++++++++++++
int **tabtemp,**Alltabtemp, *gptmp, *Allgptmp;
memory->create(tabtemp,10*nproc+10,nproc,"pair:tabtemp");
memory->create(Alltabtemp,10*nproc+10,nproc,"pair:Alltabtemp");
memory->create(gptmp,10*nproc+10,"pair:gptmp");
memory->create(Allgptmp,10*nproc+10,"pair:Allgptmp");
memory->create(flag_gp,nproc,nall,"pair:flag_gp");
memory->create(nelt,nall,"pair:nelt");
memory->create(tab_gp,10,nall,"pair:flag_gp");
for (i = 0; i < nall ; i++) { flag_QEq[i] = 0; }
for (i = 0; i < 10*nproc; i++) {
gptmp[i] = 0; Allgptmp[i] = 0;
for (j=0;j<nproc;j++) { tabtemp[i][j] = 0;
Alltabtemp[i][j] = 0;}
}
for (i = 0; i < 10; i++) {
for (k = 0; k < nall; k++) { tab_gp[i][k] = 0;
if (i == 0) nelt[k] = 0;
}
for (j = 0; j < nproc; j++) {
team_elt[i][j] = 0;
for (k = 0; k < 5; k++) { team_QEq[i][j][k] = 0; }
}
}
QEq = 0;
// printf ("groupeQEq me %d - nloc %d nghost %d boite %d\n",
// me,nlocal,nghost,nall);
// ++++++++++++++++++++++++++++++++++++++++++++++++++++++
// On identifie les atomes rentrant dans le schema QEq +
// ++++++++++++++++++++++++++++++++++++++++++++++++++++++
for (ii = 0; ii < inum; ii++)
{
i = ilist[ii] ; itype = map[type[i]] ;
xtmp = x[i][0];
ytmp = x[i][1];
ztmp = x[i][2];
jlist = firstneigh[i];
jnum = numneigh[i];
for (jj = 0; jj < jnum; jj++ )
{
j = jlist[jj] ;
j &= NEIGHMASK;
jtype = map[type[j]];
if (jtype == itype) continue;
m = intype[itype][jtype];
delr[0] = x[j][0] - xtmp;
delr[1] = x[j][1] - ytmp;
delr[2] = x[j][2] - ztmp;
rsq = vec3_dot(delr,delr);
if (sqrt(rsq) <= intparams[m].dc2) {
flag_QEq[i] = 1; flag_QEq[j] = 1;
}
}
if (flag_QEq[i] == 1) {
QEq = 1;
}
}
// ::::::::::::::: Testing the presence of oxide :::::::::::
m = 0;
MPI_Allgather(&QEq,1,MPI_INT,QEqall,1,MPI_INT,world);
for (iproc = 0; iproc < nproc; iproc++) {
if (QEqall[iproc] == 1) m = 1;
}
if (m == 0) {
memory->destroy(tabtemp);
memory->destroy(Alltabtemp);
memory->destroy(gptmp);
memory->destroy(Allgptmp);
memory->destroy(flag_gp);
memory->destroy(tab_gp);
memory->destroy(nelt);
return;
}
// :::::::::::::::::::::::::::::::::::::::::::::::::::::::
for (m = 0; m < nproc; m++) {
for (i = 0; i < nall; i++) { flag_gp[m][i] = 0; }
}
// OOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOO
// It includes oxygens entering the QEq scheme O
// OOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOO
ngp = igp = 0; nelt[ngp] = 0;
// On prend un oxygène
// printf ("[me %d] On prend un oxygene\n",me);
for (ii = 0; ii < inum; ii++) {
i = ilist[ii] ; itype = map[type[i]];
if (itype != 0 || flag_QEq[i] == 0) continue;
m = 0;
if (ngp != 0 && flag_gp[me][i] == ngp) continue;
// Grouping Initialisation
// -----------------------------
if (flag_gp[me][i] == 0) {
ngp += 1; nelt[ngp] = 0;
tab_gp[ngp][nelt[ngp]] = i;
flag_gp[me][i] = ngp;
nelt[ngp] += 1;
}
// -------------------------------
// Loop on the groups
// ----------------------
for (kk = 0; kk < nelt[ngp]; kk++)
{
k = tab_gp[ngp][kk];
ktype = map[type[k]];
// printf ("[me %d] kk - gp %d elemt %d : atom %d(%d)\n",me,ngp,kk,k,ktype);
if (k >= nlocal) continue;
xtmp = x[k][0];
ytmp = x[k][1];
ztmp = x[k][2];
// Loop on the oxygen's neighbor of the group
// ---------------------------------------------
jlist = firstneigh[k];
jnum = numneigh[k];
for (j = 0; j < nall; j++ )
{
jtype = map[type[j]];
if (jtype == ktype) continue;
m = intype[itype][jtype];
if (jtype == 0 && flag_QEq[j] == 0) continue;
if (flag_gp[me][j] == ngp) continue;
delr[0] = x[j][0] - xtmp;
delr[1] = x[j][1] - ytmp;
delr[2] = x[j][2] - ztmp;
rsq = vec3_dot(delr,delr);
// -------------------------------------
if (sqrt(rsq) <= cutmax) {
flag_QEq[j] = 1; //Entre dans le schema QEq
// :::::::::::::::::::: Meeting of two group in the same proc :::::::::::::::::::::
if (flag_gp[me][j] != 0 && flag_gp[me][j] != ngp && nelt[flag_gp[me][j]] != 0) {
printf("[me %d] (atom %d) %d [elt %d] rencontre un nouveau groupe %d [elt %d] (atom %d)\n",
me,k,ngp,nelt[ngp],flag_gp[me][j],nelt[flag_gp[me][j]],j);
// On met a jours les tableaux
// -----------------------------
igp = flag_gp[me][j];
z = min(igp,ngp);
if (z == igp) { igp = z; }
else if (z == ngp) {
ngp = igp ; igp = z;
flag_gp[me][j] = ngp;
}
for (zz = 0; zz < nelt[ngp]; zz++) {
z = tab_gp[ngp][zz];
tab_gp[igp][nelt[igp]] = z;
nelt[igp] += 1;
flag_gp[me][z] = igp;
tab_gp[ngp][zz] = 0;
}
nelt[ngp] = 0;
for (z = nlocal; z < nall; z++) {
if (flag_gp[me][z] == ngp) flag_gp[me][z] = igp;
}
m = 1; kk = 0;
ngp = igp;
break;
}
// ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::
flag_gp[me][j] = ngp;
if (j < nlocal)
{
tab_gp[ngp][nelt[ngp]] = j;
nelt[ngp] += 1;
}
}
} // for j
} // for k
} // for ii
// OOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOO
// Groups communication
// OOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOO
for (i = 0; i < nproc; i++) {
forward_int(flag_gp[i]); //reverse_int(flag_gp[i]);
}
// ---
// =======================================================
// Loop on the cation to make them joined in the oxygen's
// group which it interacts
// =======================================================
igp = 0;
for (ii = 0; ii < inum; ii++)
{
i = ilist[ii] ; itype = map[type[i]];
if (itype == 0) continue;
xtmp = x[i][0];
ytmp = x[i][1];
ztmp = x[i][2];
jlist = firstneigh[i];
jnum = numneigh[i];
for (jj = 0; jj < jnum; jj++ )
{
j = jlist[jj] ;
j &= NEIGHMASK;
jtype = map[type[j]];
if (jtype != 0) continue;
m = 0;
for (iproc = 0; iproc < nproc; iproc++) {
if (flag_gp[iproc][j] != 0) m = flag_gp[iproc][j];
}
if (m == 0) continue;
delr[0] = x[j][0] - xtmp;
delr[1] = x[j][1] - ytmp;
delr[2] = x[j][2] - ztmp;
rsq = vec3_dot(delr,delr);
// ----------------------------------------
if (sqrt(rsq) <= cutmax) {
// if (sqrt(rsq) <= intparams[m].dc2) {
// ----------------------------------------
flag_QEq[i] = 1; igp = flag_gp[me][j];
if (flag_gp[me][i] == 0) flag_gp[me][i] = igp;
if (flag_gp[me][i] != igp && igp != 0) {
printf ("[me %d] Cation i %d gp %d [nelt %d] rencontre j %d(%d)du groupe %d [nelt %d]\n",
me,i,flag_gp[me][i],nelt[flag_gp[me][i]],j,jtype,igp,nelt[igp]);
igp = min(flag_gp[me][i],flag_gp[me][j]);
if (igp == flag_gp[me][i]) { kgp = flag_gp[me][j]; }
else { kgp = flag_gp[me][i]; }
for (k = 0; k < nelt[kgp]; k++) {
z = tab_gp[kgp][k];
tab_gp[igp][nelt[igp]] = z;
nelt[igp] += 1;
flag_gp[me][z] = igp;
tab_gp[kgp][k] = 0;
}
nelt[kgp] = 0;
for (k = 0; k < nall; k++) {
if (flag_gp[me][k] == kgp) flag_gp[me][k] = igp;
}
}
m = 0;
for (k = 0; k < nelt[igp]; k++) {
if (tab_gp[igp][k] == i) m = 1;
}
if (i >= nlocal || m == 1 ) continue;
// printf ("[me %d] igp %d - nelt %d atom %d\n",me,igp,nelt[igp],i);
tab_gp[igp][nelt[igp]] = i;
nelt[igp] += 1;
break;
}
} // voisin j
} // atom i
/* ==================================================
Group Communication between proc for unification
================================================== */
for (i = 0; i < nproc; i++) {
forward_int(flag_gp[i]);// reverse_int(flag_gp[i]);
}
// =============== End of COMM =================
for (i = 0; i < nall; i++) {
m = 10*me + flag_gp[me][i];
if (m == 10*me) continue; // Pas de groupe zero
gptmp[m] = 1;
for (k = 0; k < nproc; k++) {
if (k == me) continue;
if (tabtemp[m][k] != 0) continue;
if (flag_gp[k][i] != 0) {
tabtemp[m][k] = 10*k + flag_gp[k][i];
}
}
}
for (k = 0; k < 10*nproc; k++) {
MPI_Allreduce(tabtemp[k],Alltabtemp[k],nproc,MPI_INT,MPI_SUM,world); }
MPI_Allreduce(gptmp,Allgptmp,10*nproc,MPI_INT,MPI_SUM,world);
nteam = 0; iproc = 0;
for (igp = 0; igp < 10*nproc; igp++) {
if (Allgptmp[igp] == 0) continue;
iproc = int(static_cast<double>(igp)/10.0);
ngp = igp - 10*iproc;
if (nteam == 0) {
nteam += 1;
team_elt[nteam][iproc] = 0;
team_QEq[nteam][iproc][team_elt[nteam][iproc]] = ngp;
team_elt[nteam][iproc] += 1;
} else {
m = 0;
for (i = 1; i < nteam+1; i++) {
for (k = 0; k < team_elt[i][iproc]; k++) {
if (ngp == team_QEq[i][iproc][k]) m = 1;
} }
if (m == 1) continue;
// create a new team!!
// ---------------------------
if (m == 0) {
nteam += 1;
team_elt[nteam][iproc] = 0;
team_QEq[nteam][iproc][team_elt[nteam][iproc]] = ngp;
team_elt[nteam][iproc] += 1;
}
}
// -------
// On a mis une graine dans le groupe et nous allons
// remplir se groupe en questionnant le "tabtemp[igp][iproc]=jgp"
//
for (kk = 0; kk < nproc; kk++) {
for (k = 0; k < team_elt[nteam][kk]; k++) {
// On prend le gp le k ieme element de la team nteam sur le proc iproc
// ngp = 0;
ngp = team_QEq[nteam][kk][k];
kgp = 10*kk + ngp;
// On regarde sur les autre proc si ce gp ne pointe pas vers un autre.
for (i = 0; i < nproc; i++) {
if (i == kk) continue;
if (Alltabtemp[kgp][i] == 0) continue;
if (Alltabtemp[kgp][i] != 0) ngp = Alltabtemp[kgp][i];
ngp = ngp - 10*i;
// Est ce que ce groupe est nouveau?
m = 0;
for (j = 0; j < team_elt[nteam][i]; j++) {
if (team_QEq[nteam][i][j] == ngp) m = 1;
}
if (m == 0) {
iproc = i; k = 0;
team_QEq[nteam][i][team_elt[nteam][i]] = ngp ;
team_elt[nteam][i] += 1;
}
} // regard sur les autre proc
} // On rempli de proche en proche
} // boucle kk sur les proc
}
// Finalement on met le numero de la team en indice du flag_QEq, c mieu!
// ---------------------------------------------------------------------
for (ii = 0; ii < inum; ii++)
{
i = ilist[ii]; m = 0; itype = map[type[i]];
if (flag_QEq[i] == 0) continue;
gp = flag_gp[me][i];
for (j = 1; j <= nteam; j++) {
for (k = 0; k < team_elt[j][me]; k++) {
if (gp == team_QEq[j][me][k]) {
flag_QEq[i] = j; m = 1;
break;
}
}
if (m == 1) break;
}
}
memory->destroy(tabtemp);
memory->destroy(Alltabtemp);
memory->destroy(gptmp);
memory->destroy(Allgptmp);
memory->destroy(flag_gp);
memory->destroy(tab_gp);
memory->destroy(nelt);
}
/* ---------------------------------------------------------------------- */
void PairSMTBQ::Init_charge(int *nQEq, int *nQEqa, int *nQEqc)
{
int ii,i,gp,itype;
int *ilist,test[nteam],init[nteam];
double bound,tot,totll;
int inum = list->inum;
int *type = atom->type;
double *q = atom->q;
ilist = list->ilist;
if (nteam == 0) return;
if (me == 0) printf (" ======== Init_charge ======== \n");
for (gp = 0; gp < cluster; gp++) {
test[gp] = 0; init[gp] = 0;
}
// On fait un test sur les charges pour voir sont
// elles sont dans le domaine delimiter par DeltaQ
// -------------------------------------------------
for (ii = 0; ii < inum; ii++) {
i = ilist[ii]; itype = map[type[i]];
gp = flag_QEq[i];
if (gp != 0 && itype == 0) {
bound = fabs(2.0*ncov/params[itype].sto - fabs(params[itype].qform)) ;
if (bound == fabs(params[itype].qform)) continue;
if (fabs(q[i]) < bound) test[gp] = 1;
}
}
MPI_Allreduce(test,init,nteam+1,MPI_INT,MPI_SUM,world);
// On fait que sur les atomes hybrides!!!
// ----------------------------------------
tot = totll = 0.0;
for (ii = 0; ii < inum; ii++) {
i = ilist[ii]; itype = map[type[i]];
gp = flag_QEq[i];
if (gp != 0 && init[gp] != 0) {
if (itype == 0) q[i] = -1.96;
if (itype != 0) q[i] = 1.96 * static_cast<double>(nQEqaall[gp]) / static_cast<double>(nQEqcall[gp]);
}
tot += q[i];
}
MPI_Allreduce(&tot,&totll,1,MPI_INT,MPI_SUM,world);
if (me == 0) printf (" === Fin de init_charge qtot %20.15f ====\n",totll);
}
/* ----------------------------------------------------------------------
* COMMUNICATION
* ---------------------------------------------------------------------- */
int PairSMTBQ::pack_forward_comm(int n, int *list, double *buf, int pbc_flag, int *pbc)
{
int i,j,m;
m = 0;
for (i = 0; i < n; i ++) {
j = list[i];
buf[m++] = tab_comm[j];
// if (j < 3) printf ("[%d] %d pfc %d %d buf_send = %f \n",me,n,i,m-1,buf[m-1]);
}
return m;
}
/* ---------------------------------------------------------------------- */
void PairSMTBQ::unpack_forward_comm(int n, int first, double *buf)
{
int i,m,last;
m = 0;
last = first + n ;
for (i = first; i < last; i++) {
tab_comm[i] = buf[m++];
// if (i<first+3) printf ("[%d] ufc %d %d buf_recv = %f \n",me,i,m-1,buf[m-1]);
}
}
/* ---------------------------------------------------------------------- */
int PairSMTBQ::pack_reverse_comm(int n, int first, double *buf)
{
int i,m,last;
m = 0;
last = first + n;
for (i = first; i < last; i++) {
buf[m++] = tab_comm[i];
// if (i<first+3) printf ("[%d] prc %d %d buf_send = %f \n",me,i,m-1,buf[m-1]);
}
return m;
}
/* ---------------------------------------------------------------------- */
void PairSMTBQ::unpack_reverse_comm(int n, int *list, double *buf)
{
int i,j,m;
m = 0;
for (i = 0; i < n; i++) {
j = list[i];
// tab_comm[j] += buf[m++];
tab_comm[j] = buf[m++];
// if (j<3) printf ("[%d] %d urc %d %d buf_recv = %f \n",me,n,i,m-1,buf[m-1]);
}
}
/* ---------------------------------------------------------------------- */
void PairSMTBQ::forward(double *tab)
{
int i;
int nlocal = atom->nlocal;
int nghost = atom->nghost;
for (i=0; i<nlocal+nghost; i++) tab_comm[i] = tab[i];
comm->forward_comm_pair(this);
for (i=0; i<nlocal+nghost; i++) tab[i] = tab_comm[i];
}
/* ---------------------------------------------------------------------- */
void PairSMTBQ::reverse(double *tab)
{
int i;
int nlocal = atom->nlocal;
int nghost = atom->nghost;
for (i=0; i<nlocal+nghost; i++) tab_comm[i] = tab[i];
comm->reverse_comm_pair(this);
for (i=0; i<nlocal+nghost; i++) tab[i] = tab_comm[i];
}
/* ---------------------------------------------------------------------- */
void PairSMTBQ::forward_int(int *tab)
{
int i;
int nlocal = atom->nlocal;
int nghost = atom->nghost;
for (i=0; i<nlocal+nghost; i++) { tab_comm[i] = static_cast<double>(tab[i]);}
comm->forward_comm_pair(this);
for (i=0; i<nlocal+nghost; i++) {
if (fabs(tab_comm[i]) > 0.1) tab[i] = int(tab_comm[i]) ; }
}
/* ---------------------------------------------------------------------- */
void PairSMTBQ::reverse_int(int *tab)
{
int i;
int nlocal = atom->nlocal;
int nghost = atom->nghost;
for (i=0; i<nlocal+nghost; i++) { tab_comm[i] = static_cast<double>(tab[i]);}
comm->reverse_comm_pair(this);
for (i=0; i<nlocal+nghost; i++) {
if (fabs(tab_comm[i]) > 0.1) tab[i] = int(tab_comm[i]); }
}
/* ---------------------------------------------------------------------- */
/* ---------------------------------------------------------------------- */
double PairSMTBQ::memory_usage()
{
double bytes = maxeatom * sizeof(double);
bytes += maxvatom*6 * sizeof(double);
bytes += nmax * sizeof(int);
bytes += MAXNEIGH * nmax * sizeof(int);
return bytes;
}
/* ---------------------------------------------------------------------- */
void PairSMTBQ::add_pages(int howmany)
{
int toppage = maxpage;
maxpage += howmany*PGDELTA;
pages = (int **)
memory->srealloc(pages,maxpage*sizeof(int *),"pair:pages");
for (int i = toppage; i < maxpage; i++)
memory->create(pages[i],pgsize,"pair:pages[i]");
}
/* ---------------------------------------------------------------------- */
int PairSMTBQ::Tokenize( char* s, char*** tok )
{
char test[MAXLINE];
const char *sep = "' ";
char *mot;
int count=0;
mot = NULL;
strncpy( test, s, MAXLINE-1 );
for( mot = strtok(test, sep); mot; mot = strtok(NULL, sep) ) {
strncpy( (*tok)[count], mot, MAXLINE );
count++;
}
return count;
}
void PairSMTBQ::CheckEnergyVSForce()
{
double drL,iq,jq,rsq,evdwlCoul,fpairCoul,eflag,ErepR,frepR,fpair,evdwl;
int i,j,iiiMax,iii,iCoord;
int itype,jtype,l,m;
double r,t1,t2,sds,xi,engSurf,fforceSurf;
double eng,fforce,engBB,fforceBB;
double za,zb,gam,dgam,dza,dzb,
d2zaa,d2zab,d2zbb,d2zra,d2zrb,d2gamr2,na,nb;
int *type = atom->type;
const char *NameFile;
i=0;
j=1;
map[type[i]]=0; //ox
itype=map[type[i]];
iq=-1;
map[type[j]]=0; //ox
jtype=map[type[j]];
jq=-1;
coord[i]=coordOxBulk;
coord[j]=coordOxBulk;
m = intype[itype][jtype];
na = params[itype].ne ;
nb = params[jtype].ne ;
za = params[itype].dzeta ;
zb = params[jtype].dzeta ;
// Ouverture du fichier
for (iCoord=1;iCoord<5; iCoord++)
{
if (iCoord==1)
{coord[i]=2.2;
coord[j]=2.1;
NameFile=(const char *)"energyandForceOxOxUnderCoord.txt";
}
if (iCoord==2)
{coord[i]=coordOxBulk;
coord[j]=coordOxBulk;
NameFile=(const char *)"energyandForceOxOxCoordBulk.txt";
}
if (iCoord==3)
{coord[i]=3.8;
coord[j]=4;
NameFile=(const char *)"energyandForceOxOxOverCoord.txt";
}
if (iCoord==4)
{coord[i]=2.2;
coord[j]=3.5;
NameFile=(const char *)"energyandForceOxOxUnderOverCoord.txt";
}
ofstream fichierOxOx(NameFile, ios::out | ios::trunc) ;
drL=0.0001;
iiiMax=int((cutmax-1.2)/drL);
for (iii=1; iii< iiiMax ; iii++){
r=1.2+drL*iii;
rsq=r*r;
evdwlCoul = 0.0 ; fpairCoul = 0.0;
potqeq(i,j,iq,jq,rsq,fpairCoul,eflag,evdwlCoul);
fpairCoul=fpairCoul*r;
rep_OO (&intparams[m],rsq,fpair,eflag,evdwl);
ErepR = evdwl;
frepR= fpair*r;
gam = dgam = dza = dzb = d2zaa = d2zab =
d2zbb = d2zra = d2zrb = d2gamr2 = 0.0 ;
// gammas_(na,nb,za,zb,r,gam,dgam,dza,dzb,
// d2zaa,d2zab,d2zbb,d2zra,d2zrb,d2gamr2) ;
gammas(na,nb,za,zb,r,gam,dgam,dza,dzb,
d2zaa,d2zab,d2zbb,d2zra,d2zrb,d2gamr2) ;
sds = rsq/ds ; l = int(sds) ;
xi = sds - static_cast<double>(l) ;
t1 = fafb[l][m] + (fafb[l+1][m] - fafb[l][m])*xi;
t2 = fafb[l+1][m] + (fafb[l+2][m] - fafb[l+1][m])*(xi-1.0);
eng = iq*jq*(t1 + (t2 - t1)*xi/2.0);
t1 = dfafb[l][m] + (dfafb[l+1][m] - dfafb[l][m])*xi;
t2 = dfafb[l+1][m] + (dfafb[l+2][m] - dfafb[l+1][m])*(xi-1);
fforce = - iq*jq*(t1 + (t2 - t1)*xi/2.0)*r ;
t1 = fafbOxOxSurf[l] + (fafbOxOxSurf[l+1] - fafbOxOxSurf[l])*xi;
t2 = fafbOxOxSurf[l+1] + (fafbOxOxSurf[l+2] - fafbOxOxSurf[l+1])*(xi-1.0);
engSurf = iq*jq*(t1 + (t2 - t1)*xi/2.0);
t1 = fafbOxOxBB[l] + (fafbOxOxBB[l+1] - fafbOxOxBB[l])*xi;
t2 = fafbOxOxBB[l+1] + (fafbOxOxBB[l+2] - fafbOxOxBB[l+1])*(xi-1.0);
engBB = iq*jq*(t1 + (t2 - t1)*xi/2.0);
t1 = dfafbOxOxSurf[l] + (dfafbOxOxSurf[l+1] - dfafbOxOxSurf[l])*xi;
t2 = dfafbOxOxSurf[l+1] + (dfafbOxOxSurf[l+2] - dfafbOxOxSurf[l+1])*(xi-1);
fforceSurf = - iq*jq*(t1 + (t2 - t1)*xi/2.0)*r ;
t1 = dfafbOxOxBB[l] + (dfafbOxOxBB[l+1] - dfafbOxOxBB[l])*xi;
t2 = dfafbOxOxBB[l+1] + (dfafbOxOxBB[l+2] - dfafbOxOxBB[l+1])*(xi-1);
fforceBB = - iq*jq*(t1 + (t2 - t1)*xi/2.0)*r ;
if (fichierOxOx) { fichierOxOx<< setprecision (9) <<r <<" "<<evdwlCoul <<" " <<fpairCoul <<" "<<eng <<" " <<fforce <<" "<<engSurf <<" " <<fforceSurf <<" "<<engBB <<" " <<fforceBB <<" "<<ErepR<<" "<<frepR<<" "<<gam<<" "<<dgam<<endl ;}
}
if (fichierOxOx) fichierOxOx.close() ;
}
map[type[j]]=1; //met
jtype=map[type[j]];
jq=1;
coord[i]=coordOxBulk;
coord[j]=6;
m = intype[itype][jtype];
na = params[itype].ne ;
nb = params[jtype].ne ;
za = params[itype].dzeta ;
zb = params[jtype].dzeta ;
// Ouverture du fichier
for (iCoord=1;iCoord<4; iCoord++)
{
if (iCoord==1)
{coord[i]=2.2;
coord[j]=2.1;
NameFile="energyandForceOxTiUnderCoord.txt";
}
if (iCoord==2)
{coord[i]=coordOxBulk;
coord[j]=coordOxBulk;
NameFile="energyandForceOxTiCoordBulk.txt";
}
if (iCoord==3)
{coord[i]=3.8;
coord[j]=4;
NameFile="energyandForceOxTiOverCoord.txt";
}
ofstream fichierOxTi(NameFile, ios::out | ios::trunc) ;
drL=0.0001;
iiiMax=int((cutmax-1.2)/drL);
for (iii=1; iii< iiiMax ; iii++){
r=1.2+drL*iii;
rsq=r*r;
evdwlCoul = 0.0 ; fpairCoul = 0.0;
potqeq(i,j,iq,jq,rsq,fpairCoul,eflag,evdwlCoul);
fpairCoul=fpairCoul*r;
rep_OO (&intparams[m],rsq,fpair,eflag,evdwl);
ErepR = evdwl;
frepR= fpair*r;
gam = dgam = dza = dzb = d2zaa = d2zab =
d2zbb = d2zra = d2zrb = d2gamr2 = 0.0 ;
// gammas_(na,nb,za,zb,r,gam,dgam,dza,dzb,
// d2zaa,d2zab,d2zbb,d2zra,d2zrb,d2gamr2) ;
gammas(na,nb,za,zb,r,gam,dgam,dza,dzb,
d2zaa,d2zab,d2zbb,d2zra,d2zrb,d2gamr2) ;
if (fichierOxTi) { fichierOxTi<< setprecision (9) <<r <<" "<<evdwlCoul <<" " <<fpairCoul <<" "<<ErepR<<" "<<frepR<<" "<<gam<<" "<<dgam<<endl ;}
}
if (fichierOxTi) fichierOxTi.close() ;
}
exit(0);
}
/* :::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::
GAMMAS FUNCTION (GALE)
::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: */
void PairSMTBQ::gammas(double &na, double &nb, double &za, double &zb, double &r, double &gam,
double &dgam, double &dza, double &dzb, double &d2zaa, double &d2zab, double &d2zbb,
double &d2zra, double &d2zrb, double &d2gamr2)
{
/* ---------------------------------------------------------------
Subroutine calculates the integral over two s orbtials
for Slater functions
On input :
na = principle quantum number of A
nb = principle quantum number of B
za = orbital exponent of A
zb = orbital exponent of B
r = distance between A and B
On exit :
gam = integral
dgam = first derivative of gam with respect to r
dza = first derivative of gam with respect to za
dzb = first derivative of gam with respect to zb
d2zaa = second derivative of gam with respect to za/za
d2zab = second derivative of gam with respect to za/zb
d2zbb = second derivative of gam with respect to zb/zb
d2zra = second derivative of gam with respect to r/za
d2zrb = second derivative of gam with respect to r/zb
d2gamr2 = second derivative of gam with respect to r
Julian Gale, Imperial College, December 1997
---------------------------------------------------------------- */
int i;
double z2ra,z2rb,na2,nb2,halfr,drtrm,rtrm,ss,deriv,
dzeta1,dzeta2,d2zeta11,d2zeta12,d2zeta22,d2zeta1r,
d2zeta2r,deriv2,trm1,trm2,trm3,d2rtrm,ztrm,ctrm,
rfct1,rgam1,rdza1,rgam2;
gam=0.0;
dgam=0.0;
dza=0.0;
dzb=0.0;
d2zaa=0.0;
d2zab=0.0;
d2zbb=0.0;
d2zra=0.0;
d2zrb=0.0;
d2gamr2=0.0;
// This routine only handles two centre integrals
if (r < 1.0e-10) return;
// Create local variables
z2ra=2.0*za*r;
z2rb=2.0*zb*r;
na2=2*na;
nb2=2*nb;
halfr=0.5*r;
d2rtrm=powint(halfr,na2-2);
drtrm=d2rtrm*halfr;
rtrm=drtrm*halfr;
// First term
css(ss,na2-1,0,z2ra,0.0,r,deriv,dzeta1,dzeta2,
d2zeta11,d2zeta12,d2zeta22,d2zeta1r,d2zeta2r,
deriv2) ;
gam=rtrm*ss;
dgam=rtrm*deriv+static_cast<double>(na)*drtrm*ss;
dza=rtrm*dzeta1;
d2zaa=rtrm*d2zeta11;
d2zra=rtrm*d2zeta1r+static_cast<double>(na)*drtrm*dzeta1;
d2gamr2=d2gamr2+0.5*static_cast<double>(na*(na2-1))*d2rtrm*ss + 2.0*static_cast<double>(na)*drtrm*deriv+rtrm*deriv2;
// Sum over 2*nb
rtrm=drtrm;
drtrm=d2rtrm;
ztrm=0.5/(zb*static_cast<double>(nb2));
for (i = nb2; i >= 1; i--) {
rtrm=rtrm*halfr;
drtrm=drtrm*halfr;
ztrm=ztrm*2.0*zb;
ctrm=ztrm/factorial(static_cast<int>(nb2-i));
css(ss,na2-1,nb2-i,z2ra,z2rb,r,deriv,dzeta1,dzeta2,
d2zeta11,d2zeta12,d2zeta22,d2zeta1r,d2zeta2r,deriv2);
trm1=static_cast<double>(i)*ctrm;
trm2=trm1*rtrm;
gam=gam-trm2*ss;
trm3=trm1*static_cast<double>(na2+nb2-i)*drtrm;
dgam=dgam-trm2*deriv-0.5*trm3*ss;
d2gamr2=d2gamr2-trm2*deriv2-trm3*deriv-0.5*trm3*static_cast<double>(na2+nb2-i-1)*ss/r;
dza=dza-trm2*dzeta1;
dzb=dzb-(trm2/zb)*((static_cast<double>(nb2-i))*ss+zb*dzeta2);
d2zaa=d2zaa-trm2*d2zeta11;
d2zab=d2zab-(trm2/zb)*((static_cast<double>(nb2-i))*dzeta1+zb*d2zeta12);
d2zbb=d2zbb-(trm2/zb)*(2.0*(static_cast<double>(nb2-i))*dzeta2+zb*d2zeta22 +
(static_cast<double>((nb2-i-1)*(nb2-i))*ss/zb));
d2zra=d2zra-trm2*d2zeta1r-0.5*trm3*dzeta1;
d2zrb=d2zrb-(trm2/zb)*((static_cast<double>(nb2-i))*deriv+zb*d2zeta2r) -
0.5*(trm3/zb)*((static_cast<double>(nb2-i))*ss+zb*dzeta2);
}
// Multiply by coefficients
trm3=powint(2.0*za,na2+1)/factorial(static_cast<int>(na2));
gam=gam*trm3;
dgam=dgam*trm3;
rfct1=((static_cast<double>(na2+1))/za);
rgam1=rfct1*gam;
dza=dza*trm3;
rdza1=2.0*rfct1*dza;
dza=dza+rgam1;
dzb=dzb*trm3;
rgam2=rgam1*static_cast<double>(na2)/za;
d2zaa=d2zaa*trm3+rgam2+rdza1;
d2zab=d2zab*trm3+rfct1*dzb;
d2zbb=d2zbb*trm3;
d2zra=d2zra*trm3+rfct1*dgam;
d2zrb=d2zrb*trm3;
d2gamr2=d2gamr2*trm3;
return;
}
/* --------------------------------------------------------------------------------
Css
-------------------------------------------------------------------------------- */
void PairSMTBQ::css(double &s, double nn1, double nn2, double alpha, double beta, double r,
double &deriv, double &dzeta1, double &dzeta2, double &d2zeta11, double &d2zeta12,
double &d2zeta22, double &d2zeta1r, double &d2zeta2r, double &deriv2)
{
// implicit real (a-h,o-z)
// common /fctrl/ fct(30) // A RAJOUTER DANS Pair_SMTBQ.h
/* ------------------------------------------------------------------
Modified integral calculation routine for Slater orbitals
including derivatives. This version is for S orbitals only.
dzeta1 and dzeta2 are the first derivatives with respect to zetas
and d2zeta11/d2zeta12/d2zeta22 are the second.
d2zeta1r and d2zeta2r are the mixed zeta/r second derivatives
deriv2 is the second derivative with respect to r
Julian Gale, Imperial College, December 1997
------------------------------------------------------------------- */
int i,i1,nni1; //ulim
double ulim,n1,n2,p,pt,x,k,dpdz1,dpdz2,dptdz1,dptdz2,dpdr,dptdr,d2pdz1r,
d2pdz2r,d2ptdz1r,d2ptdz2r,zeta1,zeta2,sumzeta,difzeta,coff;
double da1[30],da2[30],db1[30],db2[30];
double d2a11[30],d2a12[30],d2a22[30],dar[30];
double d2b11[30],d2b12[30],d2b22[30],dbr[30];
double d2a1r[30],d2a2r[30],d2b1r[30],d2b2r[30];
double d2ar2[30],d2br2[30];
double *a,*b;
memory->create(a,31,"pair:a");
memory->create(b,31,"pair:a");
// Set up factorials - stored as factorial(n) in location(n+1)
for (i = 1; i <= 30; i++) {
fct[i]=factorial(i-1);
}
dzeta1=0.0;
dzeta2=0.0;
d2zeta11=0.0;
d2zeta12=0.0;
d2zeta22=0.0;
d2zeta1r=0.0;
d2zeta2r=0.0;
deriv=0.0;
deriv2=0.0;
n1=nn1;
n2=nn2;
p =(alpha + beta)*0.5;
pt=(alpha - beta)*0.5;
x = 0.0;
zeta1=alpha/r;
zeta2=beta/r;
sumzeta=zeta1+zeta2;
difzeta=zeta1-zeta2;
// Partial derivative terms for zeta derivatives
dpdz1=r;
dpdz2=r;
dptdz1=r;
dptdz2=-r;
dpdr=0.5*sumzeta;
dptdr=0.5*difzeta;
d2pdz1r=1.0;
d2pdz2r=1.0;
d2ptdz1r=1.0;
d2ptdz2r=-1.0;
// Reverse quantum numbers if necessary -
// also change the sign of difzeta to match
// change in sign of pt
if (n2 < n1) {
k = n1;
n1= n2;
n2= k;
pt=-pt;
difzeta=-difzeta;
dptdr=-dptdr;
dptdz1=-dptdz1;
dptdz2=-dptdz2;
d2ptdz1r=-d2ptdz1r;
d2ptdz2r=-d2ptdz2r;
}
// Trap for enormously long distances which would cause
// caintgs or cbintgs to crash with an overflow
if (p > 86.0 || pt > 86.0) {
s=0.0;
return;
}
//***************************
// Find a and b integrals *
//***************************
caintgs(p,n1+n2+3,a);
cbintgs(pt,n1+n2+3,b);
// Convert derivatives with respect to p and pt
// into derivatives with respect to zeta1 and
// zeta2
ulim=n1+n2+1;
for (i = 1; i <= int(ulim); i++) {
da1[i]=-a[i+1]*dpdz1;
da2[i]=-a[i+1]*dpdz2;
db1[i]=-b[i+1]*dptdz1;
db2[i]=-b[i+1]*dptdz2;
d2a11[i]=a[i+2]*dpdz1*dpdz1;
d2a12[i]=a[i+2]*dpdz1*dpdz2;
d2a22[i]=a[i+2]*dpdz2*dpdz2;
d2b11[i]=b[i+2]*dptdz1*dptdz1;
d2b12[i]=b[i+2]*dptdz1*dptdz2;
d2b22[i]=b[i+2]*dptdz2*dptdz2;
dar[i]=-a[i+1]*dpdr;
dbr[i]=-b[i+1]*dptdr;
d2a1r[i]=a[i+2]*dpdz1*dpdr-a[i+1]*d2pdz1r;
d2a2r[i]=a[i+2]*dpdz2*dpdr-a[i+1]*d2pdz2r;
d2b1r[i]=b[i+2]*dptdz1*dptdr-b[i+1]*d2ptdz1r;
d2b2r[i]=b[i+2]*dptdz2*dptdr-b[i+1]*d2ptdz2r;
d2ar2[i]=a[i+2]*dpdr*dpdr;
d2br2[i]=b[i+2]*dptdr*dptdr;
}
// Begin section used for overlap integrals involving s functions
for (i1 = 1; i1 <= int(ulim); i1++) {
nni1=n1+n2-i1+2;
coff=coeffs(n1,n2,i1-1);
deriv=deriv+coff*(dar[i1]*b[nni1]+a[i1]*dbr[nni1]);
x=x+coff*a[i1]*b[nni1];
dzeta1=dzeta1+coff*(da1[i1]*b[nni1]+a[i1]*db1[nni1]);
dzeta2=dzeta2+coff*(da2[i1]*b[nni1]+a[i1]*db2[nni1]);
d2zeta11=d2zeta11+coff*(d2a11[i1]*b[nni1]+a[i1]*d2b11[nni1]+
2.0*da1[i1]*db1[nni1]);
d2zeta12=d2zeta12+coff*(d2a12[i1]*b[nni1]+a[i1]*d2b12[nni1]+
da1[i1]*db2[nni1]+da2[i1]*db1[nni1]);
d2zeta22=d2zeta22+coff*(d2a22[i1]*b[nni1]+a[i1]*d2b22[nni1]+
2.0*da2[i1]*db2[nni1]);
d2zeta1r=d2zeta1r+coff*(d2a1r[i1]*b[nni1]+dar[i1]*db1[nni1]+
da1[i1]*dbr[nni1]+a[i1]*d2b1r[nni1]);
d2zeta2r=d2zeta2r+coff*(d2a2r[i1]*b[nni1]+dar[i1]*db2[nni1]+
da2[i1]*dbr[nni1]+a[i1]*d2b2r[nni1]);
deriv2=deriv2+coff*(d2ar2[i1]*b[nni1]+a[i1]*d2br2[nni1]+
2.0*dar[i1]*dbr[nni1]);
}
s=x*0.5;
deriv=0.5*deriv;
deriv2=0.5*deriv2;
dzeta1=0.5*dzeta1;
dzeta2=0.5*dzeta2;
d2zeta11=0.5*d2zeta11;
d2zeta12=0.5*d2zeta12;
d2zeta22=0.5*d2zeta22;
d2zeta1r=0.5*d2zeta1r;
d2zeta2r=0.5*d2zeta2r;
memory->destroy(a);
memory->destroy(b);
return;
}
/* -------------------------------------------------------------------------------
coeffs
------------------------------------------------------------------------------- */
double PairSMTBQ::coeffs(int na, int nb, int k)
{
// implicit real (a-h,o-z)
// common /fctrl/ fct(30)
int il,je,ia,i,j,ie,l;
double coeffs;
// Statement function
// binm(n,i)=fct(n+1)/(fct(n-i+1)*fct(i+1));
coeffs=0.0;
l=na+nb-k;
ie=min(l,na)+1;
je=min(l,nb);
ia=l-je+1;
for (il = ia; il <= ie; il++) {
i=il-1;
j=l-i; // D'ou vient le i
coeffs=coeffs + binm(na,i)*binm(nb,j)*powint(-1.,j);
}
return coeffs;
}
// ============================================
double PairSMTBQ::binm(int n, int i)
{
return fct[n+1]/(fct[n-i+1]*fct[i+1]);
}
/* ---------------------------------------------------------------------------------
Caintgs
-------------------------------------------------------------------------------- */
void PairSMTBQ::caintgs (double x, int k, double *a)
{
// implicit real (a-h,o-z)
// dimension a(30)
int i;
double cste,rx;
cste=exp(-x);
rx=1.0/x;
a[1]=cste*rx;
for (i = 1; i <= k; i++) {
a[i+1]=(a[i]*static_cast<double>(i)+cste)*rx;
}
return;
}
/* -----------------------------------------------------------------------------------
Cbintgs
----------------------------------------------------------------------------------- */
void PairSMTBQ::cbintgs( double x, int k, double *b)
{
// implicit real (a-h,o-z)
/* *******************************************************************
! Fills array of b-integrals. note that b(i) is b(i-1) in the
! usual notation
! for x.gt.3 exponential formula is used
! for 2.lt.x.le.3 and k.le.10 exponential formula is used
! for 2.lt.x.le.3 and k.gt.10 15 term series is used
! for 1.lt.x .e.2 and k.le.7 exponential formula is used
! for 1.lt.x.le.2 and k.gt.7 12 term series is used
! for .5.lt.x.le.1 and k.le.5 exponential formula is used
! for .5.lt.x.le.1 and k.gt.5 7 term series is used
! for x.le..5 6 term series is used
!******************************************************************* */
// dimension b(30)
// common /fctrl/ fct(30)
int i0,m,last,i;
double absx,expx,expmx,ytrm,y,rx;
i0=0;
absx=fabs(x);
if (absx > 3.0) goto g120;
if (absx > 2.0) goto g20;
if (absx > 1.0) goto g50;
if (absx > 0.5) goto g80;
if (absx > 1.0e-8) goto g110;
goto g170;
g110: last=6;
goto g140;
g80: if (k <= 5) goto g120;
last=7;
goto g140;
g50: if (k <= 7) goto g120;
last=12;
goto g140;
g20: if (k <= 10) goto g120;
last=15;
goto g140;
g120: expx=exp(x);
expmx=1./expx;
rx=1.0/x;
b[1]=(expx-expmx)*rx;
for (i = 1; i <= k ; i++) {
b[i+1]=(static_cast<double>(i)*b[i]+ powint(-1.0,i)*expx-expmx)*rx;
}
goto g190;
//
// Series to calculate b(i)
//
g140: for (i = i0; i <= k ; i++) {
y=0.;
for (m = i0; m <= last; m++) {
ytrm = powint(-x,m-1)*(1. - powint(-1.,m+i+1))/(fct[m+1]*static_cast<double>(m+i+1));
y = y + ytrm*(-x);
}
b[i+1] = y;
}
goto g190;
//
// x extremely small
//
g170: for (i = i0; i <= k; i++) {
b[i+1] = (1.-powint(-1.,i+1))/static_cast<double>(i+1);
}
g190:
return;
}
/* ============================== This is the END... ================================== */
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