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QMD-MGDFT/norm_psi.c

QMD-MGDFT/norm_psi.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 norm_psi(STATE *sp, REAL bv)
   This function normalizes an orbital to a specific value.
     (psi, psi) = bv

INPUTS

   sp: point to orbital structure, only use wave function here
   bv: normalize to it

OUTPUT

   wave function are updated to be normalized

PARENTS

   init_wf.c init_wflcao.c sundiag_mpi.c subdiag_smp.c

CHILDREN

   real_sum_all.c gather_psi.c scatter_psi.c

SOURCE

    #include "md.h"
    #include <float.h>
    #include <math.h>
    #include <stdlib.h>
    
    
    
    
    
    
    /* This function is used to normalize the wavefunctions */
    void norm_psi(STATE *sp, REAL bv)
    {
    
        int idx, incx=1, size;
        REAL sum, sum1;
        REAL *tmp_psiR, *tmp_psiI;
    
        tmp_psiR = get_mem(2*sp->pbasis);
        tmp_psiI = tmp_psiR + sp->pbasis;
    #if GAMMA_PT
        tmp_psiI = NULL;
    #endif
    
        gather_psi(tmp_psiR, tmp_psiI, sp, 0);
    
        size = sp->pbasis;
    #if GAMMA_PT
        sum1 = snrm2(&size, tmp_psiR, &incx);
        sum1 = sum1 * sum1 * sp->vel;
    #else
        sum1 = 0.0;
        for(idx = 0;idx < size;idx++) {
    
          sum1 += tmp_psiR[idx]*tmp_psiR[idx] + tmp_psiI[idx]*tmp_psiI[idx];
    
        } /* end for */
        sum1 = sum1 * sp->vel;
    #endif
    
    
        /*Now compute the sum over all processors */
        sum1 = real_sum_all(sum1);
    
        /* Normalize correctly */
        sum = sqrt(bv / sum1);
    
        QMD_sscal(size, sum, tmp_psiR, incx);
    #if !GAMMA_PT
        QMD_sscal(size, sum, tmp_psiI, incx);
    #endif
    
        scatter_psi(tmp_psiR, tmp_psiI, sp, 0);
    
        release_mem(tmp_psiR);
        my_barrier();
    
    } /* end norm_psi */

TABLE OF CONTENTS

QMD-MGDFT/norm_psi.c