/*----------------------------------------------------------*/
int main(int argc, char *argv[])
{
xc_values_type xc;
xc_lda_type lda_func;
xc_gga_type gga_func;
xc_hyb_gga_type hyb_gga_func;
const xc_func_info_type *info;
FLOAT *pv2rho = NULL;
if(argc != 8){
printf("Usage:\n%s funct pol rhoa rhob sigmaaa sigmaab sigmabb\n", argv[0]);
return 1;
}
init_values(&xc, argv);
if(xc.nspin == 1){
xc.rho[0] += xc.rho[1];
xc.sigma[0] += 2.0*xc.sigma[1] + xc.sigma[2];
}
info = NULL;
switch(xc_family_from_id(xc.functional))
{
case XC_FAMILY_LDA:
if(xc.functional == XC_LDA_X)
xc_lda_x_init(&lda_func, xc.nspin, 3, 0);
else
xc_lda_init(&lda_func, xc.functional, xc.nspin);
info = lda_func.info;
break;
case XC_FAMILY_GGA:
xc_gga_init(&gga_func, xc.functional, xc.nspin);
info = gga_func.info;
break;
case XC_FAMILY_HYB_GGA:
xc_hyb_gga_init(&hyb_gga_func, xc.functional, xc.nspin);
info = hyb_gga_func.info;
break;
default:
fprintf(stderr, "Functional '%d' not found\n", xc.functional);
exit(1);
}
if(info->provides & XC_PROVIDES_FXC){
pv2rho = xc.v2rho;
}
switch(xc_family_from_id(xc.functional))
{
case XC_FAMILY_LDA:
xc_lda(&lda_func, xc.rho, &xc.zk, xc.vrho, pv2rho, NULL);
break;
case XC_FAMILY_GGA:
xc_gga(&gga_func, xc.rho, xc.sigma, &xc.zk,
xc.vrho, xc.vsigma, pv2rho, xc.v2rhosigma, xc.v2sigma);
xc_gga_end(&gga_func);
break;
case XC_FAMILY_HYB_GGA:
xc_hyb_gga(&hyb_gga_func, xc.rho, xc.sigma, &xc.zk, xc.vrho, xc.vsigma);
xc_hyb_gga_end(&hyb_gga_func);
break;
}
if(xc.nspin == 1){
xc.vrho[1] = xc.vrho[0];
xc.zk *= xc.rho[0] ;
}else{
xc.zk *= (xc.rho[0] + xc.rho[1]);
}
print_values(&xc);
return 0;
}
/*
* rho_u/rho_d = (den,grad_x,grad_y,grad_z,laplacian,tau)
* In spin restricted case (spin == 1), rho_u is assumed to be the
* spin-free quantities, rho_d is not used.
*/
static int _eval_xc(xc_func_type *func_x, int spin, int np,
double *rho_u, double *rho_d,
double *ex, double *vxc, double *fxc, double *kxc)
{
int i;
double *rho, *sigma, *lapl, *tau;
double *gxu, *gyu, *gzu, *gxd, *gyd, *gzd;
double *lapl_u, *lapl_d, *tau_u, *tau_d;
double *vsigma = NULL;
double *vlapl = NULL;
double *vtau = NULL;
double *v2rhosigma = NULL;
double *v2sigma2 = NULL;
double *v2lapl2 = NULL;
double *v2tau2 = NULL;
double *v2rholapl = NULL;
double *v2rhotau = NULL;
double *v2sigmalapl = NULL;
double *v2sigmatau = NULL;
double *v2lapltau = NULL;
double *v3rho2sigma = NULL;
double *v3rhosigma2 = NULL;
double *v3sigma3 = NULL;
switch (func_x->info->family) {
case XC_FAMILY_LDA:
// ex is the energy density
// NOTE libxc library added ex/ec into vrho/vcrho
if (spin == XC_POLARIZED) {
rho = malloc(sizeof(double) * np*2);
for (i = 0; i < np; i++) {
rho[i*2+0] = rho_u[i];
rho[i*2+1] = rho_d[i];
}
xc_lda(func_x, np, rho, ex, vxc, fxc, kxc);
free(rho);
} else {
rho = rho_u;
xc_lda(func_x, np, rho, ex, vxc, fxc, kxc);
}
break;
case XC_FAMILY_GGA:
case XC_FAMILY_HYB_GGA:
if (spin == XC_POLARIZED) {
rho = malloc(sizeof(double) * np*2);
sigma = malloc(sizeof(double) * np*3);
gxu = rho_u + np;
gyu = rho_u + np * 2;
gzu = rho_u + np * 3;
gxd = rho_d + np;
gyd = rho_d + np * 2;
gzd = rho_d + np * 3;
for (i = 0; i < np; i++) {
rho[i*2+0] = rho_u[i];
rho[i*2+1] = rho_d[i];
sigma[i*3+0] = gxu[i]*gxu[i] + gyu[i]*gyu[i] + gzu[i]*gzu[i];
sigma[i*3+1] = gxu[i]*gxd[i] + gyu[i]*gyd[i] + gzu[i]*gzd[i];
sigma[i*3+2] = gxd[i]*gxd[i] + gyd[i]*gyd[i] + gzd[i]*gzd[i];
}
if (vxc != NULL) {
// vrho = vxc
vsigma = vxc + np * 2;
}
if (fxc != NULL) {
// v2rho2 = fxc
v2rhosigma = fxc + np * 3;
v2sigma2 = v2rhosigma + np * 6; // np*6
}
if (kxc != NULL) {
// v3rho3 = kxc
v3rho2sigma = kxc + np * 4;
v3rhosigma2 = v3rho2sigma + np * 9;
v3sigma3 = v3rhosigma2 + np * 12; // np*10
}
#if (XC_MAJOR_VERSION == 2 && XC_MINOR_VERSION < 2)
xc_gga(func_x, np, rho, sigma, ex,
vxc, vsigma, fxc, v2rhosigma, v2sigma2);
#else
xc_gga(func_x, np, rho, sigma, ex,
vxc, vsigma, fxc, v2rhosigma, v2sigma2,
kxc, v3rho2sigma, v3rhosigma2, v3sigma3);
#endif
free(rho);
free(sigma);
} else {
rho = rho_u;
sigma = malloc(sizeof(double) * np);
gxu = rho_u + np;
gyu = rho_u + np * 2;
gzu = rho_u + np * 3;
for (i = 0; i < np; i++) {
sigma[i] = gxu[i]*gxu[i] + gyu[i]*gyu[i] + gzu[i]*gzu[i];
}
if (vxc != NULL) {
vsigma = vxc + np;
}
if (fxc != NULL) {
v2rhosigma = fxc + np;
v2sigma2 = v2rhosigma + np;
}
if (kxc != NULL) {
v3rho2sigma = kxc + np;
v3rhosigma2 = v3rho2sigma + np;
v3sigma3 = v3rhosigma2 + np;
}
#if (XC_MAJOR_VERSION == 2 && XC_MINOR_VERSION < 2)
xc_gga(func_x, np, rho, sigma, ex,
vxc, vsigma, fxc, v2rhosigma, v2sigma2);
#else
xc_gga(func_x, np, rho, sigma, ex,
vxc, vsigma, fxc, v2rhosigma, v2sigma2,
kxc, v3rho2sigma, v3rhosigma2, v3sigma3);
#endif
free(sigma);
}
break;
case XC_FAMILY_MGGA:
case XC_FAMILY_HYB_MGGA:
if (spin == XC_POLARIZED) {
rho = malloc(sizeof(double) * np*2);
sigma = malloc(sizeof(double) * np*3);
lapl = malloc(sizeof(double) * np*2);
tau = malloc(sizeof(double) * np*2);
gxu = rho_u + np;
gyu = rho_u + np * 2;
gzu = rho_u + np * 3;
gxd = rho_d + np;
gyd = rho_d + np * 2;
gzd = rho_d + np * 3;
lapl_u = rho_u + np * 4;
tau_u = rho_u + np * 5;
lapl_d = rho_d + np * 4;
tau_d = rho_d + np * 5;
for (i = 0; i < np; i++) {
rho[i*2+0] = rho_u[i];
rho[i*2+1] = rho_d[i];
sigma[i*3+0] = gxu[i]*gxu[i] + gyu[i]*gyu[i] + gzu[i]*gzu[i];
sigma[i*3+1] = gxu[i]*gxd[i] + gyu[i]*gyd[i] + gzu[i]*gzd[i];
sigma[i*3+2] = gxd[i]*gxd[i] + gyd[i]*gyd[i] + gzd[i]*gzd[i];
lapl[i*2+0] = lapl_u[i];
lapl[i*2+1] = lapl_d[i];
tau[i*2+0] = tau_u[i];
tau[i*2+1] = tau_d[i];
}
if (vxc != NULL) {
// vrho = vxc
vsigma = vxc + np * 2;
vlapl = vsigma + np * 3;
vtau = vlapl + np * 2; // np*2
}
if (fxc != NULL) {
// v2rho2 = fxc
v2rhosigma = fxc + np * 3;
v2sigma2 = v2rhosigma + np * 6;
v2lapl2 = v2sigma2 + np * 6;
v2tau2 = v2lapl2 + np * 3;
v2rholapl = v2tau2 + np * 3;
v2rhotau = v2rholapl + np * 4;
v2lapltau = v2rhotau + np * 4;
v2sigmalapl = v2lapltau + np * 4;
v2sigmatau = v2sigmalapl + np * 6; // np*6
}
xc_mgga(func_x, np, rho, sigma, lapl, tau, ex,
vxc, vsigma, vlapl, vtau,
fxc, v2sigma2, v2lapl2, v2tau2, v2rhosigma, v2rholapl,
v2rhotau, v2sigmalapl, v2sigmatau, v2lapltau);
free(rho);
free(sigma);
free(lapl);
free(tau);
} else {
rho = rho_u;
sigma = malloc(sizeof(double) * np);
lapl = rho_u + np * 4;
tau = rho_u + np * 5;
gxu = rho_u + np;
gyu = rho_u + np * 2;
gzu = rho_u + np * 3;
for (i = 0; i < np; i++) {
sigma[i] = gxu[i]*gxu[i] + gyu[i]*gyu[i] + gzu[i]*gzu[i];
}
if (vxc != NULL) {
vsigma = vxc + np;
vlapl = vsigma + np;
vtau = vlapl + np;
}
if (fxc != NULL) {
v2rhosigma = fxc + np;
v2sigma2 = v2rhosigma + np;
v2lapl2 = v2sigma2 + np;
v2tau2 = v2lapl2 + np;
v2rholapl = v2tau2 + np;
v2rhotau = v2rholapl + np;
v2lapltau = v2rhotau + np;
v2sigmalapl = v2lapltau + np;
v2sigmatau = v2sigmalapl + np;
}
xc_mgga(func_x, np, rho, sigma, lapl, tau, ex,
vxc, vsigma, vlapl, vtau,
fxc, v2sigma2, v2lapl2, v2tau2, v2rhosigma, v2rholapl,
v2rhotau, v2sigmalapl, v2sigmatau, v2lapltau);
free(sigma);
}
break;
default:
fprintf(stderr, "functional %d '%s' is not implmented\n",
func_x->info->number, func_x->info->name);
exit(1);
}
return 1;
}