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
|
#include <stdio.h>
#include <xc.h>
int main()
{
xc_func_type func;
double rho[5] = {0.1, 0.2, 0.3, 0.4, 0.5};
double sigma[5] = {0.2, 0.3, 0.4, 0.5, 0.6};
double exc[5];
int i, vmajor, vminor, vmicro, func_id = 1;
xc_version(&vmajor, &vminor, &vmicro);
printf("Libxc version: %d.%d.%d\n", vmajor, vminor, vmicro);
if(xc_func_init(&func, func_id, XC_UNPOLARIZED) != 0){
fprintf(stderr, "Functional '%d' not found\n", func_id);
return 1;
}
switch(func.info->family)
{
case XC_FAMILY_LDA:
xc_lda_exc(&func, 5, rho, exc);
break;
case XC_FAMILY_GGA:
case XC_FAMILY_HYB_GGA:
xc_gga_exc(&func, 5, rho, sigma, exc);
break;
}
for(i=0; i<5; i+=1){
printf("%lf %lf\n", rho[i], exc[i]);
}
xc_func_end(&func);
}
|
