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/*
Copyright (C) 2006-2007 M.A.L. Marques
This Source Code Form is subject to the terms of the Mozilla Public
License, v. 2.0. If a copy of the MPL was not distributed with this
file, You can obtain one at http://mozilla.org/MPL/2.0/.
*/
#include <math.h>
#include <stdio.h>
#include <stdlib.h>
#include <xc.h>
typedef struct {
int functional;
int nspin;
/* Input */
double rho[2]; /* rhoa, rhob */
double sigma[3]; /* sigmaaa, sigmaab, sigmabb */
double lapl[2]; /* lapla, laplb */
double tau[2]; /* taua, taub */
/* Energy */
double zk; /* energy density per unit particle */
/* First derivatives */
double vrho[2]; /* vrhoa, vrhob */
double vsigma[3]; /* vsigmaaa, vsigmaab, vsigmabb */
double vlapl[2]; /* vlapla, vlaplb */
double vtau[2]; /* vtaua, vtaub */
/* Second derivatives */
double v2rho2[3]; /* v2rhoa2, v2rhoab, v2rhob2 */
double v2rhosigma[6]; /* v2rhoasigmaaa, v2rhoasigmaab, v2rhoasigmabb
v2rhobsigmaaa, v2rhobsigmaab, v2rhobsigmabb */
double v2rholapl[3]; /* */
double v2rhotau[3]; /* */
double v2sigma2[6]; /* v2sigmaaa2, v2sigmaaaab, v2sigmaaabb
v2sigmaab2, v2sigmaabbb, v2sigmabb2 */
double v2sigmalapl[6]; /* v2sigmaaalapla, v2sigmaaalaplb,
v2sigmaablapla, v2sigmaablaplb,
v2sigmabblapla, v2sigmabblaplb */
double v2sigmatau[6]; /* v2sigmaaataua, v2sigmaaataub,
v2sigmaabtaua, v2sigmaabtaub,
v2sigmabbtaua, v2sigmabbtaub */
double v2lapl2[3]; /* v2lapla2, v2laplab, v2laplb2 */
double v2lapltau[3]; /* */
double v2tau2[3]; /* v2taua2, v2tauab, v2taub2 */
/* Third derivatives */
double v3rho3[4]; /* v3rhoaaa, v3rhoaab, v3rhoabb, v3rhobbb */
} xc_values_type;
/*----------------------------------------------------------*/
void init_values(xc_values_type *xc_values, char *argv[])
{
int i;
xc_values->functional = atoi(argv[1]);
xc_values->nspin = atoi(argv[2]);
xc_values->rho[0] = atof(argv[3]);
xc_values->rho[1] = atof(argv[4]);
xc_values->sigma[0] = atof(argv[5]);
xc_values->sigma[1] = atof(argv[6]);
xc_values->sigma[2] = atof(argv[7]);
xc_values->lapl[0] = atof(argv[8]);
xc_values->lapl[1] = atof(argv[9]);
xc_values->tau[0] = atof(argv[10]);
xc_values->tau[1] = atof(argv[11]);
xc_values->zk = 0;
for(i=0; i<2; i++){
xc_values->vrho[i] = 0;
xc_values->vlapl[i] = 0;
xc_values->vtau[i] = 0;
}
for(i=0; i<3; i++){
xc_values->vsigma[i] = 0;
xc_values->v2rho2[i] = 0;
xc_values->v2lapl2[i] = 0;
xc_values->v2tau2[i] = 0;
xc_values->v2rholapl[i] = 0;
xc_values->v2rhotau[i] = 0;
xc_values->v2lapltau[i] = 0;
}
for(i=0; i<4; i++){
xc_values->v3rho3[i] = 0;
}
for(i=0; i<6; i++){
xc_values->v2rhosigma[i] = 0;
xc_values->v2sigma2[i] = 0;
xc_values->v2sigmalapl[i] = 0;
xc_values->v2sigmatau[i] = 0;
}
}
/*----------------------------------------------------------*/
void print_values(xc_values_type *xc)
{
/*int family = xc_family_from_id(xc->functional, NULL, NULL);*/
printf(" rhoa= %#0.2E rhob= %#0.2E sigmaaa= %#0.2E sigmaab= %#0.2E sigmabb= %#0.2E lapla= %#0.2E laplb= %#0.2E taua= %#0.2E taub= %#0.2E\n\n",
xc->rho[0], xc->rho[1],
xc->sigma[0], xc->sigma[1], xc->sigma[2],
xc->lapl[0], xc->lapl[1],
xc->tau[0], xc->tau[1]);
printf(" zk = %#19.12E\n\n",
xc->zk);
printf(" vrhoa = %#19.12E\n"
" vrhob = %#19.12E\n"
" vsigmaaa = %#19.12E\n"
" vsigmaab = %#19.12E\n"
" vsigmabb = %#19.12E\n"
" vlapla = %#19.12E\n"
" vlaplb = %#19.12E\n"
" vtaua = %#19.12E\n"
" vtaub = %#19.12E\n\n",
xc->vrho[0], xc->vrho[1],
xc->vsigma[0], xc->vsigma[1], xc->vsigma[2],
xc->vlapl[0], xc->vlapl[1],
xc->vtau[0], xc->vtau[1]);
printf(" v2rhoa2 = %#19.12E\n"
" v2rhoab = %#19.12E\n"
" v2rhob2 = %#19.12E\n"
" v2rhoasigmaaa = %#19.12E\n"
" v2rhoasigmaab = %#19.12E\n"
" v2rhoasigmabb = %#19.12E\n"
" v2rhobsigmaaa = %#19.12E\n"
" v2rhobsigmaab = %#19.12E\n"
" v2rhobsigmabb = %#19.12E\n"
" v2sigmaaa2 = %#19.12E\n"
" v2sigmaaaab = %#19.12E\n"
" v2sigmaaabb = %#19.12E\n"
" v2sigmaab2 = %#19.12E\n"
" v2sigmaabbb = %#19.12E\n"
" v2sigmabb2 = %#19.12E\n\n",
xc->v2rho2[0], xc->v2rho2[1], xc->v2rho2[2],
xc->v2rhosigma[0], xc->v2rhosigma[1], xc->v2rhosigma[2],
xc->v2rhosigma[3], xc->v2rhosigma[4], xc->v2rhosigma[5],
xc->v2sigma2[0], xc->v2sigma2[1], xc->v2sigma2[2],
xc->v2sigma2[3], xc->v2sigma2[4], xc->v2sigma2[5]
);
printf(" v3rhoa3 = %#19.12E\n"
" v2rhoaab = %#19.12E\n"
" v2rhoabb = %#19.12E\n"
" v2rhob3 = %#19.12E\n\n",
xc->v3rho3[0], xc->v3rho3[1], xc->v3rho3[2], xc->v3rho3[3]
);
}
/*----------------------------------------------------------*/
int main(int argc, char *argv[])
{
xc_values_type xc;
xc_func_type func;
const xc_func_info_type *info;
double *pzk = NULL;
double *pvrho = NULL;
double *pvsigma = NULL;
double *pvlapl = NULL;
double *pvtau = NULL;
double *pv2rho2 = NULL;
double *pv2rhosigma = NULL;
double *pv2rholapl = NULL;
double *pv2rhotau = NULL;
double *pv2sigma2 = NULL;
double *pv2sigmalapl = NULL;
double *pv2sigmatau = NULL;
double *pv2lapl2 = NULL;
double *pv2lapltau = NULL;
double *pv2tau2 = NULL;
double *pv3rho3 = NULL;
if(argc != 12){
printf("Usage:\n%s funct pol rhoa rhob sigmaaa sigmaab sigmabb lapla laplb taua taub\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];
xc.lapl[0] += xc.lapl[1];
xc.tau[0] += xc.tau[1];
}
if(xc_func_init(&func, xc.functional, xc.nspin) != 0){
fprintf(stderr, "Functional '%d' not found\n", xc.functional);
exit(1);
}
info = func.info;
if(info->flags & XC_FLAGS_HAVE_EXC){
pzk = &xc.zk;
}
if(info->flags & XC_FLAGS_HAVE_VXC){
pvrho = xc.vrho;
pvsigma = xc.vsigma;
pvlapl = xc.vlapl;
pvtau = xc.vtau;
}
if(info->flags & XC_FLAGS_HAVE_FXC){
pv2rho2 = xc.v2rho2;
pv2rhosigma = xc.v2rhosigma;
pv2rholapl = xc.v2rholapl;
pv2rhotau = xc.v2rhotau;
pv2sigma2 = xc.v2sigma2;
pv2sigmalapl = xc.v2sigmalapl;
pv2sigmatau = xc.v2sigmatau;
pv2lapl2 = xc.v2lapl2;
pv2lapltau = xc.v2lapltau;
pv2tau2 = xc.v2tau2;
}
if(info->flags & XC_FLAGS_HAVE_KXC){
pv3rho3 = xc.v3rho3;
}
switch(func.info->family)
{
case XC_FAMILY_LDA:
xc_lda(&func, 1, xc.rho, pzk, pvrho, pv2rho2, pv3rho3);
break;
case XC_FAMILY_GGA:
case XC_FAMILY_HYB_GGA:
xc_gga(&func, 1, xc.rho, xc.sigma,
pzk, pvrho, pvsigma, pv2rho2, pv2rhosigma, pv2sigma2, NULL, NULL, NULL, NULL);
break;
case XC_FAMILY_MGGA:
case XC_FAMILY_HYB_MGGA:
xc_mgga(&func, 1, xc.rho, xc.sigma, xc.lapl, xc.tau,
pzk, pvrho, pvsigma, pvlapl, pvtau,
pv2rho2, pv2sigma2, pv2lapl2, pv2tau2, pv2rhosigma, pv2rholapl, pv2rhotau, pv2sigmalapl, pv2sigmatau, pv2lapltau);
break;
default:
fprintf(stderr,"Family %i not supported by xc-get_data.\nEnding program.\n",func.info->family);
exit(1);
}
xc_func_end(&func);
if(xc.nspin == 1){
xc.zk *= xc.rho[0];
}else{
xc.zk *= (xc.rho[0] + xc.rho[1]);
}
print_values(&xc);
return 0;
}
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