File: Cont_Matrix1.c

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/**********************************************************************
  Cont_Matrix1.c:

     Cont_Matrix1.c is a subroutine to contract a Matrix1 (HNL or iHNL) 

  Log of Cont_Matrix1.c:

     8/Jan/2004  Released by T.Ozaki

***********************************************************************/

#include <stdio.h>
#include <stdlib.h>
#include <math.h>
#include <time.h>
#include "openmx_common.h"

void Cont_Matrix1(double ****Mat, double ****CMat)
{
  int spin,Mc_AN,Gc_AN,h_AN,Gh_AN,Mh_AN,L,L1,M1;
  int p,q,p0,q0,al,be,Cwan,Hwan;
  double sumS,tmp0;

  for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){
    Gc_AN = M2G[Mc_AN];
    Cwan = WhatSpecies[Gc_AN];

    for (h_AN=0; h_AN<=FNAN[Gc_AN]; h_AN++){
      Gh_AN = natn[Gc_AN][h_AN];
      Hwan = WhatSpecies[Gh_AN];
      Mh_AN = F_G2M[Gh_AN];

      for (al=0; al<Spe_Total_CNO[Cwan]; al++){
	be = -1;
	for (L=1; L<=Spe_Num_RVPS[Hwan]; L++){
	  L1 = Spe_VPS_List[Hwan][L];
	  for (M1=-L1; M1<=L1; M1++){
	    be++;
	    sumS = 0.0;
	    for (p=0; p<Spe_Specified_Num[Cwan][al]; p++){
	      p0 = Spe_Trans_Orbital[Cwan][al][p];
	      sumS += CntCoes[Mc_AN][al][p]*Mat[Mc_AN][h_AN][p0][be];
	    }
	    CMat[Mc_AN][h_AN][al][be] = sumS;
	    Mat[Mc_AN][h_AN][al][be]  = sumS;
	  }
	}
      }
    }
  }
}