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/**********************************************************************
analysis_example.c:
analysis_example.c provides examples for analyzing and
unitilizing Kohn-Sham Hamiltonian, overlap, and density
matrices which are stored in filename.scfout.
Log of analysis_example.c:
2/July/2003 Released by T.Ozaki
******************************************************************
You can utilize a filename.scfout which is generated by the SCF
calculation of OpenMX by the following procedure:
1. Define your main routine as follows:
int main(int argc, char *argv[])
2. Include a header file, "read_scfout.h", in your main routine
(if you want, also in other routines) as follows:
#include "read_scfout.h"
3. Call a function, read_scfout(), in the main routine as follows:
read_scfout(argv);
******************************************************************
***********************************************************************/
#include <stdio.h>
#include <stdlib.h>
#include <math.h>
#include <string.h>
#include "read_scfout.h"
int main(int argc, char *argv[])
{
static int ct_AN,h_AN,Gh_AN,i,j,TNO1,TNO2;
static int spin,Rn;
static double *a;
static FILE *fp;
read_scfout(argv);
/**********************************************************************
Example 1:
Print the numbers of atoms
atomnum: the number of atoms in the total system
Catomnum: the number of atoms in the central region
Latomnum: the number of atoms in the left lead
Ratomnum: the number of atoms in the right lead
grobal index of atom runs
Catomnum -> Catomnum + Latomnum -> Catomnum + Latomnum + Ratomnum
***********************************************************************/
printf("atomnum=%i\n", atomnum);
printf("Catomnum=%i\n",Catomnum);
printf("Latomnum=%i\n",Latomnum);
printf("Ratomnum=%i\n",Ratomnum);
/**********************************************************************
Example 2:
Print Kohn-Sham Hamiltonian
Hks[spin][ct_AN][h_AN][i][j]
spin: spin=0, up
spin=1, down
ct_AN: global index of atoms
h_AN local index of neighbouring atoms for the atom ct_AN
i: orbital index in the atom ct_AN
j: orbital index in the atom h_AN
NOTE:
For instance, if the basis specification of the atom ct_AN is s2p2,
then the obital index runs in order of
s, s', px, py, pz, px', py', pz'
Transformation of the local index h_AN to the grobal index Gh_AN
is made as
Gh_AN = natn[ct_AN][h_AN];
Also, the cell index is given by
Rn = ncn[ct_AN][h_AN];
Each component l, m, or n (Rn = l*a + m*b + n*c) are given by
l = atv_ijk[Rn][1];
m = atv_ijk[Rn][2];
n = atv_ijk[Rn][3];
***********************************************************************/
for (spin=0; spin<=SpinP_switch; spin++){
printf("\n\nKohn-Sham Hamiltonian spin=%i\n",spin);
for (ct_AN=1; ct_AN<=atomnum; ct_AN++){
TNO1 = Total_NumOrbs[ct_AN];
for (h_AN=0; h_AN<=FNAN[ct_AN]; h_AN++){
Gh_AN = natn[ct_AN][h_AN];
Rn = ncn[ct_AN][h_AN];
TNO2 = Total_NumOrbs[Gh_AN];
printf("glbal index=%i local index=%i (grobal=%i, Rn=%i)\n",
ct_AN,h_AN,Gh_AN,Rn);
for (i=0; i<TNO1; i++){
for (j=0; j<TNO2; j++){
printf("%10.7f ",Hks[spin][ct_AN][h_AN][i][j]);
}
printf("\n");
}
}
}
}
/**********************************************************************
Example 3:
Print overlap matrix
OLP[ct_AN][h_AN][i][j]
ct_AN: global index of atoms
h_AN local index of neighbouring atoms for the atom ct_AN
i: orbital index in the atom ct_AN
j: orbital index in the atom h_AN
NOTE:
For instance, if the basis specification of the atom ct_AN is s2p2,
then the obital index runs in order of
s, s', px, py, pz, px', py', pz'
Transformation of the local index h_AN to the grobal index Gh_AN
is made as
Gh_AN = natn[ct_AN][h_AN];
Also, the cell index is given by
Rn = ncn[ct_AN][h_AN];
Each component l, m, or n (Rn = l*a + m*b + n*c) are given by
l = atv_ijk[Rn][1];
m = atv_ijk[Rn][2];
n = atv_ijk[Rn][3];
***********************************************************************/
printf("\n\nOverlap matrix\n");
for (ct_AN=1; ct_AN<=atomnum; ct_AN++){
TNO1 = Total_NumOrbs[ct_AN];
for (h_AN=0; h_AN<=FNAN[ct_AN]; h_AN++){
Gh_AN = natn[ct_AN][h_AN];
Rn = ncn[ct_AN][h_AN];
TNO2 = Total_NumOrbs[Gh_AN];
printf("glbal index=%i local index=%i (grobal=%i, Rn=%i)\n",
ct_AN,h_AN,Gh_AN,Rn);
for (i=0; i<TNO1; i++){
for (j=0; j<TNO2; j++){
printf("%10.7f ",OLP[ct_AN][h_AN][i][j]);
}
printf("\n");
}
}
}
/**********************************************************************
Example 4:
Print overlap matrix with position operator x
OLPpox[ct_AN][h_AN][i][j]
ct_AN: global index of atoms
h_AN local index of neighbouring atoms for the atom ct_AN
i: orbital index in the atom ct_AN
j: orbital index in the atom h_AN
NOTE:
For instance, if the basis specification of the atom ct_AN is s2p2,
then the obital index runs in order of
s, s', px, py, pz, px', py', pz'
Transformation of the local index h_AN to the grobal index Gh_AN
is made as
Gh_AN = natn[ct_AN][h_AN];
Also, the cell index is given by
Rn = ncn[ct_AN][h_AN];
Each component l, m, or n (Rn = l*a + m*b + n*c) are given by
l = atv_ijk[Rn][1];
m = atv_ijk[Rn][2];
n = atv_ijk[Rn][3];
***********************************************************************/
printf("\n\nOverlap matrix with position operator x\n");
for (ct_AN=1; ct_AN<=atomnum; ct_AN++){
TNO1 = Total_NumOrbs[ct_AN];
for (h_AN=0; h_AN<=FNAN[ct_AN]; h_AN++){
Gh_AN = natn[ct_AN][h_AN];
Rn = ncn[ct_AN][h_AN];
TNO2 = Total_NumOrbs[Gh_AN];
printf("glbal index=%i local index=%i (grobal=%i, Rn=%i)\n",
ct_AN,h_AN,Gh_AN,Rn);
for (i=0; i<TNO1; i++){
for (j=0; j<TNO2; j++){
printf("%10.7f ",OLPpox[ct_AN][h_AN][i][j]);
}
printf("\n");
}
}
}
/**********************************************************************
Example 5:
Print density matrix
DM[spin][ct_AN][h_AN][i][j]
spin: spin=0, up
spin=1, down
ct_AN: global index of atoms
h_AN local index of neighbouring atoms for the atom ct_AN
i: orbital index in the atom ct_AN
j: orbital index in the atom h_AN
NOTE:
For instance, if the basis specification of the atom ct_AN is s2p2,
then the obital index runs in order of
s, s', px, py, pz, px', py', pz'
Transformation of the local index h_AN to the grobal index Gh_AN
is made as
Gh_AN = natn[ct_AN][h_AN];
Also, the cell index is given by
Rn = ncn[ct_AN][h_AN];
Each component l, m, or n (Rn = l*a + m*b + n*c) are given by
l = atv_ijk[Rn][1];
m = atv_ijk[Rn][2];
n = atv_ijk[Rn][3];
***********************************************************************/
for (spin=0; spin<=SpinP_switch; spin++){
printf("\n\nDensity matrix spin=%i\n",spin);
for (ct_AN=1; ct_AN<=atomnum; ct_AN++){
TNO1 = Total_NumOrbs[ct_AN];
for (h_AN=0; h_AN<=FNAN[ct_AN]; h_AN++){
Gh_AN = natn[ct_AN][h_AN];
Rn = ncn[ct_AN][h_AN];
TNO2 = Total_NumOrbs[Gh_AN];
printf("glbal index=%i local index=%i (grobal=%i, Rn=%i)\n",
ct_AN,h_AN,Gh_AN,Rn);
for (i=0; i<TNO1; i++){
for (j=0; j<TNO2; j++){
printf("%10.7f ",DM[spin][ct_AN][h_AN][i][j]);
}
printf("\n");
}
}
}
}
}
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