1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
|
/**********************************************************************
Cont_Matrix0.c:
Cont_Matrix3.c is a subroutine to contract a Matrix3 (HVNA2)
Log of Cont_Matrix3.c:
19/May/2004 Released by T.Ozaki
***********************************************************************/
#include <stdio.h>
#include <stdlib.h>
#include <math.h>
#include <time.h>
#include "openmx_common.h"
void Cont_Matrix3(double ****Mat, double ****CMat)
{
int spin,Mc_AN,Gc_AN,h_AN,L,L1,M1;
int p,q,p0,q0,al,be,Cwan;
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++){
for (al=0; al<Spe_Total_CNO[Cwan]; al++){
for (be=0; be<Spe_Total_CNO[Cwan]; be++){
sumS = 0.0;
for (p=0; p<Spe_Specified_Num[Cwan][al]; p++){
p0 = Spe_Trans_Orbital[Cwan][al][p];
for (q=0; q<Spe_Specified_Num[Cwan][be]; q++){
q0 = Spe_Trans_Orbital[Cwan][be][q];
tmp0 = CntCoes[Mc_AN][al][p]*CntCoes[Mc_AN][be][q];
sumS += tmp0*Mat[Mc_AN][h_AN][p0][q0];
}
}
CMat[Mc_AN][h_AN][al][be] = sumS;
}
}
}
}
}
|
