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Viewing changes to src/bin/cints/DFT/calc_close_basis.c

  • Committer: Bazaar Package Importer
  • Author(s): Michael Banck
  • Date: 2006-09-10 14:01:33 UTC
  • Revision ID: james.westby@ubuntu.com-20060910140133-ib2j86trekykfsfv
Tags: upstream-3.2.3
Import upstream version 3.2.3

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src/bin/cints/DFT/calc_close_basis.c
 
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#include <math.h>
 
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#include <stdio.h>
 
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#include <stdlib.h>
 
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#include <libipv1/ip_lib.h>
 
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#include <libciomr/libciomr.h>
 
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#include <libqt/qt.h>
 
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#include"defines.h"
 
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#define EXTERN
 
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#define NIM(a,b) a < b ? a : b
 
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#include"global.h"
 
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#include"small_fns.h"
 
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#include"bas_comp_functions.h"
 
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#define TOL 1E-50
 
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void calc_close_basis(int atom_num, int chunk_num){
 
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    int i,j,k,l,m;
 
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    int chunk_center;
 
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    int shell_center;
 
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    int shell_type;
 
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    int am2shell;
 
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    int max_am;
 
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    int num_ao;
 
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    int ndocc;
 
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    int num_shells;
 
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    double chunk_rad_in;
 
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    double chunk_rad_out;
 
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    double chunk_rad;
 
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    double bragg;
 
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    double dist;
 
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    double r,rr;
 
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    double bastmp;
 
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    struct coordinates atom_point_geom;
 
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    struct coordinates shell_geom;
 
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    struct atomic_grid_s *atom_grid;
 
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    struct leb_chunk_s *chunk;
 
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    struct close_shell_info_s *close;
 
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    num_shells = BasisSet.num_shells;
 
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    ndocc = MOInfo.ndocc;
 
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    max_am = BasisSet.max_am;
 
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    atom_grid = &(DFT_options.grid.atomic_grid[atom_num]);
 
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    bragg = atom_grid->Bragg_radii;
 
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    atom_point_geom = atom_grid->atom_center;
 
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    chunk_center = atom_grid->atom_num;
 
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    chunk = &(atom_grid->leb_chunk[chunk_num]);   
 
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    chunk_rad_in = chunk->spheres[0].r*bragg;
 
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    chunk_rad_out = chunk->spheres[chunk->size-1].r*bragg;
 
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    bzero(DFT_options.close_shell_info.close_shells_per_am
 
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          ,sizeof(int)*max_am);
 
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    DFT_options.close_shell_info.num_close_aos = 0;
 
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    j = 0;
 
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    l = 0;
 
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    for(i=0;i<num_shells;i++){
 
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        am2shell = BasisSet.am2shell[i];
 
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        shell_center = BasisSet.shells[am2shell].center - 1;
 
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        shell_geom = Molecule.centers[shell_center];
 
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        shell_type = BasisSet.shells[am2shell].am;
 
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        /* Compute the Distance between the chunk's center
 
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           and the shell's center */
 
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        dist = distance_calc(atom_point_geom,shell_geom);
 
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        if(dist >= chunk_rad_in){
 
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            if(dist <= chunk_rad_out){
 
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                /* Doesn't matter because the atom is in the chunk */
 
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                /* so its basis functions will atomatically be accepted */
 
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                bastmp = 1.0;
 
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            }
 
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            else{
 
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                /* dist is greater than the outer chunk, so
 
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                   use the distance between the atom and the outer
 
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                   sphere of the chunk */ 
 
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                r = dist-chunk_rad_out;
 
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                rr = r*r;
 
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                bastmp = calc_radial_bas(am2shell,rr,r);
 
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            }
 
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            /* dist is less than the inner shell */
 
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        }
 
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        else{
 
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            r = chunk_rad_in-dist;
 
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            rr = r*r;
 
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            bastmp = calc_radial_bas(am2shell,rr,r);
 
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        }
 
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        /*fprintf(outfile,"\natom x = %10.10lf y = %10.10lf z = %10.10lf"
 
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                ,atom_point_geom.x,atom_point_geom.y,atom_point_geom.z);
 
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        fprintf(outfile,"\nshell x = %10.10lf y = %10.10lf z = %10.10lf"
 
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                ,shell_geom.x,shell_geom.y,shell_geom.z);
 
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        fprintf(outfile,"\nshell_center = %d chunk_center = %d dist = %10.10lf",shell_center,chunk_center,dist);
 
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        fprintf(outfile,"\ndist = %10.10lf",dist);
 
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        fprintf(outfile,"\nchunk_rad_in = %10.10lf chunk_rad_out = %10.10lf",chunk_rad_in,chunk_rad_out);
 
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        fprintf(outfile, "\nr = %e rr = %e",r,rr);
 
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        fprintf(outfile, "\nbastmp = %e",bastmp);*/
 
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        /* ---------------------------------
 
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           Determine whether the basis
 
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           the function is close or not
 
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           --------------------------------*/
 
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        if(fabs(bastmp) > TOL){
 
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            DFT_options.close_shell_info.shells_close_to_chunk[j] = am2shell;
 
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            for(k=0;k<ioff[shell_type];k++){
 
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                for(m=0;m<ndocc;m++){
 
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                    DFT_options.close_shell_info.close_COCC[l][m] 
 
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                        = Cocc[BasisSet.shells[am2shell].fao-1+k][m];
 
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                }
 
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                DFT_options.close_shell_info.aos_close_to_chunk[l] = 
 
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                    BasisSet.shells[am2shell].fao-1+k;
 
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                l++;
 
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            }
 
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            j++;
 
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            DFT_options.close_shell_info.close_shells_per_am[shell_type-1]++;               
 
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        }
 
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        DFT_options.close_shell_info.num_close_shells = j;
 
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        DFT_options.close_shell_info.num_close_aos = l;
 
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    }
 
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    /*print_close_shell_info(DFT_options.close_shell_info);*/
 
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}
 
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