void get_fxc(xc_func_type *func, double point[5], double der[5][5])
{
double v2rho[3], v2rhosigma[6], v2sigma[6];
int i, j;
for(i=0; i<5; i++)
for(j=0; j<5; j++)
der[i][j] = 0.0;
for(i=0; i<3; i++) v2rho[i] = 0.0;
for(i=0; i<6; i++){
v2rhosigma[i] = 0.0;
v2sigma[i] = 0.0;
}
switch(func->info->family)
{
case XC_FAMILY_LDA:
xc_lda_fxc(func, 1, &(point[0]), v2rho);
break;
case XC_FAMILY_GGA:
case XC_FAMILY_HYB_GGA:
xc_gga_fxc(func, 1, &(point[0]), &(point[2]),
v2rho, v2rhosigma, v2sigma);
break;
}
der[0][0] = v2rho[0];
der[0][1] = der[1][0] = v2rho[1];
der[1][1] = v2rho[2];
der[0][2] = der[2][0] = v2rhosigma[0];
der[0][3] = der[3][0] = v2rhosigma[1];
der[0][4] = der[4][0] = v2rhosigma[2];
der[1][2] = der[2][1] = v2rhosigma[3];
der[1][3] = der[3][1] = v2rhosigma[4];
der[1][4] = der[4][1] = v2rhosigma[5];
der[2][2] = v2sigma[0];
der[2][3] = der[3][2] = v2sigma[1];
der[2][4] = der[4][2] = v2sigma[2];
der[3][3] = v2sigma[3];
der[3][4] = der[4][3] = v2sigma[4];
der[4][4] = v2sigma[5];
}
void get_fxc(functionals_type *func, double point[5], double der[5][5])
{
double v2rho[3], v2rhosigma[6], v2sigma[6];
int i;
for(i=0; i<3; i++) v2rho[i] = 0.0;
for(i=0; i<6; i++) {
v2rhosigma[i] = 0.0;
v2sigma[i] = 0.0;
}
switch(func->family)
{
case XC_FAMILY_LDA:
xc_lda_fxc(&(func->lda_func), &(point[0]), v2rho);
break;
case XC_FAMILY_GGA:
xc_gga_fxc(&(func->gga_func), &(point[0]), &(point[2]),
v2rho, v2rhosigma, v2sigma);
break;
//case XC_FAMILY_HYB_GGA:
//xc_hyb_gga(&(func->hyb_gga_func), &(point[0]), &(point[2]),
// e, &(der[0]), &(der[2]));
//break;
}
der[0][0] = v2rho[0];
der[0][1] = der[1][0] = v2rho[1];
der[1][1] = v2rho[2];
der[0][2] = der[2][0] = v2rhosigma[0];
der[0][3] = der[3][0] = v2rhosigma[1];
der[0][4] = der[4][0] = v2rhosigma[2];
der[1][2] = der[2][1] = v2rhosigma[3];
der[1][3] = der[3][1] = v2rhosigma[4];
der[1][4] = der[4][1] = v2rhosigma[5];
der[2][2] = v2sigma[0];
der[2][3] = der[3][2] = v2sigma[1];
der[2][4] = der[4][2] = v2sigma[2];
der[3][3] = v2sigma[3];
der[3][4] = der[4][3] = v2sigma[4];
der[4][4] = v2sigma[5];
}
void evalEXC_VXC_FXC(size_t N, double *rho, double *eps, double *vxc, double *fxc) {
evalEXC_VXC(N,rho,eps,vxc);
xc_lda_fxc(&this->functional_,N,rho,fxc);
}