1 /**********************************************************************
2 Cont_Matrix3.c:
3
4 Cont_Matrix3.c is a subroutine to contract a Matrix3 (HVNA2).
5
6 Log of Cont_Matrix3.c:
7
8 19/May/2004 Released by T.Ozaki
9
10 ***********************************************************************/
11
12 #include <stdio.h>
13 #include <stdlib.h>
14 #include <math.h>
15 #include <time.h>
16 #include "openmx_common.h"
17
Cont_Matrix3(double **** Mat,double **** CMat)18 void Cont_Matrix3(double ****Mat, double ****CMat)
19 {
20 int spin,Mc_AN,Gc_AN,h_AN,L,L1,M1;
21 int p,q,p0,q0,al,be,Cwan;
22 double sumS,tmp0;
23
24 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){
25 Gc_AN = M2G[Mc_AN];
26 Cwan = WhatSpecies[Gc_AN];
27
28 for (h_AN=0; h_AN<=FNAN[Gc_AN]; h_AN++){
29
30 for (al=0; al<Spe_Total_CNO[Cwan]; al++){
31 for (be=0; be<Spe_Total_CNO[Cwan]; be++){
32 sumS = 0.0;
33 for (p=0; p<Spe_Specified_Num[Cwan][al]; p++){
34 p0 = Spe_Trans_Orbital[Cwan][al][p];
35 for (q=0; q<Spe_Specified_Num[Cwan][be]; q++){
36 q0 = Spe_Trans_Orbital[Cwan][be][q];
37 tmp0 = CntCoes[Mc_AN][al][p]*CntCoes[Mc_AN][be][q];
38 sumS += tmp0*Mat[Mc_AN][h_AN][p0][q0];
39 }
40 }
41 CMat[Mc_AN][h_AN][al][be] = sumS;
42 }
43 }
44 }
45 }
46
47 }
48