void test_neg_rho()
{
xc_func_type func;
double rho[5][2] = { {9.03897273e-06,-1.00463992e-06},
{8.48383564e-06,-3.51231267e-07},
{1.45740621e-08,-2.94546705e-09},
{2.62778445e-07, -1.00191745e-07},
{2.55745103e-06, -1.54789964e-06} };
double sigma[5][3] = { {1.20122271e-08,4.83240746e-09,6.24774836e-09},
{1.54146602e-07,1.41584609e-07,1.36663204e-07},
{2.75312438e-08,2.75224049e-08,2.75135719e-08},
{1.90251649e-07,1.91241798e-07,1.92240989e-07},
{9.29562712e-09,7.83940082e-09, 8.05714636e-09} };
double vsigma[5][3];
double zk[5], vk[5][2];
int i, func_id;
for(func_id=1; func_id<1000; func_id++){
if(xc_func_init(&func, func_id, XC_POLARIZED) != 0) continue;
if(func_id == XC_LDA_C_2D_PRM || func_id == XC_GGA_X_LB) goto end;
printf("\n%s:\n", func.info->name);
switch(func.info->family){
case XC_FAMILY_LDA:
xc_lda_exc_vxc(&func, 5, &rho[0][0], zk, &vk[0][0]);
break;
case XC_FAMILY_GGA:
xc_gga_exc_vxc(&func, 5, &rho[0][0], &sigma[0][0], zk, &vk[0][0], &vsigma[0][0]);
break;
}
switch(func.info->family){
case XC_FAMILY_LDA:
for(i=0; i<5; i+=1)
printf("%.8e %.8e %.8e %.8e %.8e\n",
rho[i][0], rho[i][1], zk[i], vk[i][0], vk[i][1]);
break;
case XC_FAMILY_GGA:
for(i=0; i<5; i+=1)
printf("%.8e %.8e %.8e %.8e %.8e %.8e %.8e %.8e %.8e %.8e %.8e\n",
rho[i][0], rho[i][1], sigma[i][0], sigma[i][1], sigma[i][2],
zk[i], vk[i][0], vk[i][1], vsigma[i][0], vsigma[i][1], vsigma[i][2]);
break;
}
end:
xc_func_end(&func);
}
}
double get_point(xc_func_type *func, double point[5], double *e, double der[5], int which)
{
switch(func->info->family)
{
case XC_FAMILY_LDA:
xc_lda_exc_vxc(func, 1, &(point[0]), e, &(der[0]));
break;
case XC_FAMILY_GGA:
case XC_FAMILY_HYB_GGA:
xc_gga_exc_vxc(func, 1, &(point[0]), &(point[2]),
e, &(der[0]), &(der[2]));
break;
}
if(which == 0)
return (*e)*(point[0] + point[1]);
else
return der[which-1];
}
void evalEXC_VXC(size_t N, double *rho, double *eps, double *vxc) {
assert(not isGGA_);
xc_lda_exc_vxc(&this->functional_,N,rho,eps,vxc);
}
