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QMD-MGDFT/get_nlop_d.c

QMD-MGDFT/get_nlop_d.c

NAME

   Ab initio real space code with multigrid acceleration
   Quantum molecular dynamics package.
   Version: 2.1.5

   Copyright (C) 1995  Emil Briggs
   Copyright (C) 1998  Emil Briggs, Charles Brabec, Mark Wensell, 
                       Dan Sullivan, Chris Rapcewicz, Jerzy Bernholc
   Copyright (C) 2001  Emil Briggs, Wenchang Lu,
                       Marco Buongiorno Nardelli,Charles Brabec, 
                       Mark Wensell,Dan Sullivan, Chris Rapcewicz,
                       Jerzy Bernholc

FUNCTION

   void get_nlop_d(ION *iptr, REAL *rtptr, int ip, int icount, int *dvec)
   Generates the d-projectors

INPUTS

   iptr: point to ion structure (see md.h)
   ip:   momentum l
   icount: number of grid point in the sphere
   dvec:  true indicates the point is in the sphere
          fault indicate not

OUTPUT

   rtptr:  projectors

PARENTS

   get_nlop_smp.c

CHILDREN

   nothing

SOURCE

    #include <float.h>
    #include <math.h>
    #include <stdio.h>
    #include <stdlib.h>
    #include "md.h"
    #include "inline.h"
    
    void get_nlop_d(ION *iptr, REAL *rtptr, int ip, int icount, int *dvec)
    
    {
    
        int idx, ix, iy, iz, docount;
        REAL r, ax[3], bx[3], xc, yc, zc, t1, t2, rsq1;
        REAL *r1, *r2, *r3, *r4, *r5, invdr;
        SPECIES *sp;
    
    
        r1 = rtptr;
        r2 = r1 + icount;
        r3 = r2 + icount;
        r4 = r3 + icount;
        r5 = r4 + icount;
    
    
        /* Get species type */
        sp = ct.sp[iptr->species];
        invdr = ONE / sp->drnlig;
    
        t2 = sqrt(3.0);
    
        idx = docount = 0;
        xc = iptr->nlxcstart;
        for(ix = 0;ix < sp->nldim;ix++) {
    
            yc = iptr->nlycstart;
            for(iy = 0;iy < sp->nldim;iy++) {
    
                zc = iptr->nlzcstart;
                for(iz = 0;iz < sp->nldim;iz++) {
    
                    if(dvec[idx]) {
    
                        ax[0] = xc - iptr->xtal[0];
                        ax[1] = yc - iptr->xtal[1];
                        ax[2] = zc - iptr->xtal[2];
    
                        r = metric(ax);
                        rsq1 = r * r + 1.0e-20;
                        to_cartesian(ax, bx);
    
                          t1 = linint(&sp->kbplig[ip][0], r+1.0e-20, invdr);
    
                        t1 = t1 * t2;
    
                        r1[docount] = t1 * bx[0] * bx[1] / rsq1;
                        r2[docount] = t1 * bx[1] * bx[2] / rsq1;
                        r3[docount] = t1 * bx[2] * bx[0] / rsq1;
                        r4[docount] = t1 * (bx[0]*bx[0] - bx[1]*bx[1]) 
                          / (2.0*rsq1);
                        r5[docount] = t1 * (t2*bx[2]*bx[2] - rsq1/t2) / (2.0*rsq1);
    
                        docount++;
    
                    } /* end if */
    
                    idx++;
    
    
                    zc += ct.hzgrid;
                } /* end for */
    
                yc += ct.hygrid;
            } /* end for */
    
            xc += ct.hxgrid;
        } /* end for */
    
    
        if(docount != icount)
            error_handler("get_nlop_d", "Problem with non-local generation");
    
    
    
    } /* end get_nlop_d */

TABLE OF CONTENTS

QMD-MGDFT/get_nlop_d.c