bool needs_VV10(int func_id, double & b, double & C) {
b=0.0;
C=0.0;
bool ret=false;
#ifdef XC_FLAGS_VV10
if(func_id>0) {
xc_func_type func;
if(xc_func_init(&func, func_id, XC_UNPOLARIZED) != 0){
ERROR_INFO();
std::ostringstream oss;
oss << "Functional "<<func_id<<" not found!";
throw std::runtime_error(oss.str());
}
// Get flag
ret=func.info->flags & XC_FLAGS_VV10;
if(ret)
XC(nlc_coef)(&func, &b, &C);
// Free functional
xc_func_end(&func);
}
#endif
return ret;
}
bool laplacian_needed(int func_id) {
// Is gradient necessary?
bool lapl=0;
if(func_id>0) {
xc_func_type func;
if(xc_func_init(&func, func_id, XC_UNPOLARIZED) != 0){
ERROR_INFO();
std::ostringstream oss;
oss << "Functional "<<func_id<<" not found!";
throw std::runtime_error(oss.str());
}
switch(func.info->family)
{
case XC_FAMILY_MGGA:
case XC_FAMILY_HYB_MGGA:
lapl=1;
break;
}
// Free functional
xc_func_end(&func);
}
return lapl;
}
bool is_range_separated(int func_id, bool check) {
bool ans=false;
if(func_id>0) {
xc_func_type func;
if(xc_func_init(&func, func_id, XC_UNPOLARIZED) != 0){
ERROR_INFO();
std::ostringstream oss;
oss << "Functional "<<func_id<<" not found!";
throw std::runtime_error(oss.str());
}
// Get flag
ans=func.info->flags & XC_FLAGS_HYB_CAM;
// Free functional
xc_func_end(&func);
}
if(check) {
// Sanity check
double w, a, b;
range_separation(func_id,w,a,b);
if(ans && w==0.0)
fprintf(stderr,"Error in libxc detected - functional is marked range separated but with vanishing omega!\n");
else if(!ans && w!=0.0)
fprintf(stderr,"Error in libxc detected - functional is not marked range separated but has nonzero omega!\n");
}
return ans;
}
bool is_kinetic(int func_id) {
bool ans=0;
if(func_id>0) {
xc_func_type func;
if(xc_func_init(&func, func_id, XC_UNPOLARIZED) != 0){
ERROR_INFO();
std::ostringstream oss;
oss << "Functional "<<func_id<<" not found!";
throw std::runtime_error(oss.str());
}
switch(func.info->kind)
{
/* By default we assign exchange-correlation functionals as
the exchange functional, since we check whether the
exchange part includes exact exchange. */
case XC_KINETIC:
ans=1;
break;
default:
ans=0;
}
// Free functional
xc_func_end(&func);
} else
// Dummy correlation
ans=0;
return ans;
}
double exact_exchange(int func_id) {
// Default - no exact exchange.
double f=0.0;
if(func_id>0) {
xc_func_type func;
if(xc_func_init(&func, func_id, XC_UNPOLARIZED) != 0){
ERROR_INFO();
std::ostringstream oss;
oss << "Functional "<<func_id<<" not found!";
throw std::runtime_error(oss.str());
}
switch(func.info->family)
{
case XC_FAMILY_HYB_GGA:
case XC_FAMILY_HYB_MGGA:
// libxc prior to 2.0.0
// f=xc_hyb_gga_exx_coef(func.gga);
// libxc 2.0.0
f=xc_hyb_exx_coef(&func);
break;
}
xc_func_end(&func);
}
// printf("Fraction of exact exchange is %f.\n",f);
return f;
}
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);
}
}
int VXCnr_eval_x(int x_id, int spin, int relativity, int np,
double *rho_u, double *rho_d,
double *ex, double *vxc, double *fxc, double *kxc)
{
xc_func_type func_x = {};
if (xc_func_init(&func_x, x_id, spin) != 0) {
fprintf(stderr, "X functional %d not found\n", x_id);
exit(1);
}
#if defined XC_SET_RELATIVITY
xc_lda_x_set_params(&func_x, relativity);
#endif
_eval_xc(&func_x, spin, np, rho_u, rho_d, ex, vxc, fxc, kxc);
xc_func_end(&func_x);
return 1;
}
void is_gga_mgga(int func_id, bool & gga, bool & mgga) {
// Initialize
gga=false;
mgga=false;
// Correlation and exchange functionals
xc_func_type func;
if(xc_func_init(&func, func_id, XC_UNPOLARIZED) != 0) {
ERROR_INFO();
std::ostringstream oss;
oss << "Functional "<<func_id<<" not found!";
throw std::runtime_error(oss.str());
}
switch(func.info->family)
{
case XC_FAMILY_LDA:
gga=false;
mgga=false;
break;
case XC_FAMILY_GGA:
case XC_FAMILY_HYB_GGA:
gga=true;
mgga=false;
break;
case XC_FAMILY_MGGA:
case XC_FAMILY_HYB_MGGA:
gga=false;
mgga=true;
break;
default:
{
ERROR_INFO();
std::ostringstream oss;
oss << "Functional family " << func.info->family << " not currently supported in ERKALE!\n";
throw std::runtime_error(oss.str());
}
}
// Free functional
xc_func_end(&func);
}
bool has_exc(int func_id) {
bool ans=false;
if(func_id>0) {
xc_func_type func;
if(xc_func_init(&func, func_id, XC_UNPOLARIZED) != 0){
ERROR_INFO();
std::ostringstream oss;
oss << "Functional "<<func_id<<" not found!";
throw std::runtime_error(oss.str());
}
// Get flag
ans=func.info->flags & XC_FLAGS_HAVE_EXC;
// Free functional
xc_func_end(&func);
}
return ans;
}
void range_separation(int func_id, double & omega, double & alpha, double & beta, bool check) {
// Defaults
omega=0.0;
alpha=0.0;
beta=0.0;
if(func_id>0) {
xc_func_type func;
if(xc_func_init(&func, func_id, XC_UNPOLARIZED) != 0){
ERROR_INFO();
std::ostringstream oss;
oss << "Functional "<<func_id<<" not found!";
throw std::runtime_error(oss.str());
}
switch(func.info->family)
{
case XC_FAMILY_HYB_GGA:
case XC_FAMILY_HYB_MGGA:
XC(hyb_cam_coef(&func,&omega,&alpha,&beta));
break;
}
xc_func_end(&func);
}
bool ans=is_range_separated(func_id,false);
if(check) {
if(ans && omega==0.0) {
fprintf(stderr,"Error in libxc detected - functional is marked range separated but with vanishing omega!\n");
printf("Error in libxc detected - functional is marked range separated but with vanishing omega!\n");
} else if(!ans && omega!=0.0) {
fprintf(stderr,"Error in libxc detected - functional is not marked range separated but has nonzero omega!\n");
printf("Error in libxc detected - functional is not marked range separated but has nonzero omega!\n");
}
}
// Work around libxc bug
if(!ans) {
omega=0.0;
beta=0.0;
}
}
int VXCnr_eval_c(int c_id, int spin, int relativity, int np,
double *rho_u, double *rho_d,
double *ex, double *vxc, double *fxc, double *kxc)
{
int not0 = 1;
xc_func_type func_c = {};
if (xc_func_init(&func_c, c_id, spin) != 0) {
fprintf(stderr, "C functional %d not found\n", c_id);
exit(1);
}
if (!(func_c.info->family == XC_FAMILY_HYB_GGA ||
func_c.info->family == XC_FAMILY_HYB_MGGA)) {
not0 = 0;
#if defined XC_SET_RELATIVITY
xc_lda_x_set_params(&func_c, relativity);
#endif
_eval_xc(&func_c, spin, np, rho_u, rho_d, ex, vxc, fxc, kxc);
}
xc_func_end(&func_c);
return not0;
}
double VXChybrid_coeff(int xc_id, int spin)
{
xc_func_type func;
double factor;
if(xc_func_init(&func, xc_id, spin) != 0){
fprintf(stderr, "XC functional %d not found\n", xc_id);
exit(1);
}
switch(func.info->family)
{
case XC_FAMILY_HYB_GGA:
case XC_FAMILY_HYB_MGGA:
factor = xc_hyb_exx_coef(&func);
break;
default:
factor = 0;
}
xc_func_end(&func);
return factor;
}
void print_info(int func_id) {
if(func_id>0) {
xc_func_type func;
if(xc_func_init(&func, func_id, XC_UNPOLARIZED) != 0) {
ERROR_INFO();
std::ostringstream oss;
oss << "\nFunctional "<<func_id<<" not found!\n";
throw std::runtime_error(oss.str());
}
#if XC_MAJOR_VERSION < 3
printf("'%s', defined in the reference(s):\n%s\n", func.info->name, func.info->refs);
#else
printf("'%s', defined in the reference(s):\n", func.info->name);
for(int i=0;i<5;i++)
if(func.info->refs[i]!=NULL)
printf("%s (DOI %s)\n",func.info->refs[i]->ref,func.info->refs[i]->doi);
#endif
xc_func_end(&func);
}
if(!has_exc(func_id)) {
printf("The functional doesn't have an energy density, so the calculated energy is incorrect.");
}
}
void test_functional(int functional)
{
xc_func_type func;
const xc_func_info_type *info;
int i, j, k, p_max[6][5];
double max_diff[6][5], avg_diff[6][5], val[5];
#if defined(HAVE_FEENABLEEXCEPT)
feenableexcept(FE_INVALID | FE_OVERFLOW);
#endif
/* initialize functional */
if(xc_func_init(&func, functional, nspin) != 0){
fprintf(stderr, "Functional '%d' not found\n", functional);
exit(1);
}
info = func.info;
if(functional == XC_LDA_C_2D_PRM)
xc_lda_c_2d_prm_set_params(&func, 10.0);
for(k=0; k<6; k++)
for(j=0; j<5; j++){
avg_diff[k][j] = 0.0;
p_max[k][j] = 0;
max_diff[k][j] = -1.0;
}
for(i=0; xc_trial_points[i][0]!=0.0; i++){
double e, v_fd[5], f_fd[5][5], v_an[5], f_an[5][5];
for(j=0; j<5; j++)
v_fd[j] = v_an[j] = 0.0;
get_val(xc_trial_points[i], val);
/* first, get the analytic gradients */
get_vxc(&func, val, &e, v_an);
/* now get the numerical gradients */
first_derivative(&func, val, v_fd, 0);
if(info->flags & XC_FLAGS_HAVE_FXC){
int i, j;
/* initialize */
for(i=0; i<5; i++)
for(j=0; j<5; j++)
f_an[i][j] = f_fd[i][j] = 0.0;
/* now get the second derivatives */
second_derivatives(&func, val, f_fd);
get_fxc(&func, val, f_an);
}
/* make statistics */
for(j=0; j<5; j++){
double diff = fabs(v_an[j] - v_fd[j]);
/* do not test in case of spin unpolarized or if spin down is zero */
if((nspin==1 || val[1]==0.0) && (j!=0 && j!=2))
continue;
avg_diff[0][j] += diff;
if(diff > max_diff[0][j]){
max_diff[0][j] = diff;
p_max[0][j] = i;
}
if(info->flags & XC_FLAGS_HAVE_FXC){
for(k=0; k<5; k++){
/* do not test in case of spin unpolarized or if spin down is zero */
if((nspin==1 || val[1]==0.0) && (k!=0 && k!=2))
continue;
diff = fabs(f_an[k][j] - f_fd[k][j]);
avg_diff[k+1][j] += diff;
if(diff > max_diff[k+1][j]){
max_diff[k+1][j] = diff;
p_max[k+1][j] = i;
}
}
}
}
}
for(k=0; k<6; k++)
for(j=0; j<5; j++){
avg_diff[k][j] /= i;
}
/* print statistics */
{
double diff;
int i, j;
printf("Functional: %s\n", info->name);
print_error("Avg.", "vrho", (avg_diff[0][0] + avg_diff[0][1])/2.0, NULL, NULL);
j = (max_diff[0][0] > max_diff[0][1]) ? 0 : 1;
get_val(xc_trial_points[p_max[0][j]], val);
print_error("Max.", "vrho", max_diff[0][j], &func, val);
if(info->family > XC_FAMILY_LDA){
print_error("Avg.", "vsig", (avg_diff[0][2] + avg_diff[0][3] + avg_diff[0][4])/3.0, NULL, NULL);
j = (max_diff[0][2] > max_diff[0][3]) ? 2 : 3;
j = (max_diff[0][j] > max_diff[0][4]) ? j : 4;
get_val(xc_trial_points[p_max[0][j]], val);
print_error("Max.", "vsig", max_diff[0][j], &func, val);
}
if(info->flags & XC_FLAGS_HAVE_FXC){
diff = avg_diff[1][0] + avg_diff[1][1] + avg_diff[2][1];
diff = diff/3.0;
print_error("Avg.", "v2rho2", diff, NULL, NULL);
if(max_diff[1][0] > max_diff[1][1]) {i=1; j=0;} else {i=1; j=1;}
if(max_diff[2][1] > max_diff[i][j]) {i=2; j=1;}
get_val(xc_trial_points[p_max[i][j]], val);
print_error("Max.", "v2rho2", max_diff[i][j], &func, val);
if(info->family > XC_FAMILY_LDA){
diff = avg_diff[3][0] + avg_diff[4][0] + avg_diff[5][0] + avg_diff[3][1] + avg_diff[4][1] + avg_diff[5][1];
diff = diff/6.0;
print_error("Avg.", "v2rhosig", diff, NULL, NULL);
if(max_diff[3][0] > max_diff[4][0]) {i=3; j=0;} else {i=4; j=0;}
if(max_diff[5][0] > max_diff[i][j]) {i=5; j=0;}
if(max_diff[3][1] > max_diff[i][j]) {i=3; j=1;}
if(max_diff[4][1] > max_diff[i][j]) {i=4; j=1;}
if(max_diff[5][1] > max_diff[i][j]) {i=5; j=1;}
get_val(xc_trial_points[p_max[i][j]], val);
print_error("Max.", "v2rhosig", max_diff[i][j], &func, val);
diff = avg_diff[3][2] + avg_diff[4][2] + avg_diff[5][2] + avg_diff[4][3] + avg_diff[5][3] + avg_diff[5][4];
diff = diff/6.0;
print_error("Avg.", "v2sig2", diff, NULL, NULL);
if(max_diff[3][2] > max_diff[4][2]) {i=3; j=2;} else {i=4; j=2;}
if(max_diff[5][2] > max_diff[i][j]) {i=5; j=2;}
if(max_diff[4][3] > max_diff[i][j]) {i=4; j=3;}
if(max_diff[5][3] > max_diff[i][j]) {i=5; j=3;}
if(max_diff[5][4] > max_diff[i][j]) {i=5; j=4;}
get_val(xc_trial_points[p_max[i][j]], val);
print_error("Max.", "v2sig2", max_diff[i][j], &func, val);
}
}
}
xc_func_end(&func);
}