/*============================================================================*/
double randvar_get_PHI (double x)
{
# define CUR_PROC "randvar_get_PHI"
#ifdef DO_WITH_GSL
return (gsl_sf_erf (x * M_SQRT1_2) + 1.0) / 2.0;
#else
int i;
double phi_x;
if (randvar_init_PHI () == -1) {
mes_proc ();
goto STOP;
}
/* Linear interpolation (Alternative: Round off with i=m_int(fabs(x)*X_FAKT)) */
i = (int) (fabs (x) * X_FAKT_PHI);
if (i >= PHI_len - 1) {
i = PHI_len - 1;
phi_x = PHI[i];
}
else
phi_x =
PHI[i] + (fabs (x) - i * X_STEP_PHI) * (PHI[i + 1] -
PHI[i]) / X_STEP_PHI;
/* NOTA BENE: PHI is tabulated for negative values! */
if (x > 0.0)
return (1.0 - phi_x);
else
return (phi_x);
#endif /* DO_WITH_GSL */
STOP:
return (-1.0);
# undef CUR_PROC
} /* randvar_get_PHI */
/* cumalative distribution function of -EPS_NDT-truncated N(mean, u) */
double randvar_normal_pos_cdf (double x, double mean, double u)
{
# define CUR_PROC "randvar_normal_pos_cdf"
#ifndef DO_WITH_GSL
double Fx, c;
#endif
if (x <= 0.0)
return (0.0);
if (u <= 0.0) {
mes_prot ("u <= 0.0 not allowed\n");
goto STOP;
}
#ifdef DO_WITH_GSL
/*
Function: int gsl_sf_erfc_e (double x, gsl_sf_result * result)
These routines compute the complementary error function
erfc(x) = 1 - erf(x) = 2/\sqrt(\pi) \int_x^\infty \exp(-t^2).
*/
return 1.0 + (gsl_sf_erf ((x - mean) / sqrt (u * 2)) -
1.0) / gsl_sf_erfc ((-mean) / sqrt (u * 2));
#else
/*The denominator is possibly < EPS??? Check that ? */
Fx = randvar_get_PHI ((x - mean) / sqrt (u));
c = randvar_get_1overa (-EPS_NDT, mean, u);
return (c * (Fx - 1) + 1);
#endif /* DO_WITH_GSL */
STOP:
return (-1.0);
# undef CUR_PROC
} /* double randvar_normal_cdf */
/* ------------------------------------------------------ */
gsl_complex gsl_complex_erf (gsl_complex a)
{
gsl_complex z;
GSL_SET_COMPLEX (&z, gsl_sf_erf(GSL_REAL(a)), 0);
return z;
}
/* the GSL headers specify double x, not const double x */
double FC_FUNC_(oct_erf, OCT_ERF)
(const double *x)
{
/* avoid floating invalids in the asymptotic limit */
if(*x > 20.0) return 1.0;
if(*x < -20.0) return -1.0;
/* otherwise call gsl */
return gsl_sf_erf(*x);
}
double normalized_erf( Doblst a, double t )
{
return 0.5 * a[0] * (1 + gsl_sf_erf( sqrt(a[1]) * (t - a[2]) ) ) ;
// Yi = p(t).(r0+r1.t+r2.t^2) + (1-p(t)).(l0+l1.t+l2.t^2) +
// + sum( ai.exp(-ki.(t-ci)^2), i=0..nPk-1 )
// where
// p(t) = sum(ai/sum(a)*(1/2).[1+erf(sqrt(ki).(t-ci))], i=0..nPk-1
// ki are constant parameters received from gsl
//
}
double kolmogorov_gauss(double* values)
{
double m = 0, cv=0, ce=0;
gsl_sort(values, 1, N);
int i;
for (i = 0; i < N; ++i)
{
m = fmax( m, fabs( i*1.0/N - 0.5 - 0.5*gsl_sf_erf(values[i] / sqrt(2.0)) ) );
}
return m * sqrt(N);
}
void CroppedGaussianProfile::setPrecision(double eps)
{
this->GaussianProfile::setPrecision(eps);
double eps1 = this->getPrecision();
mscale = 1.0;
if (eps1 < 1)
{
double area = gsl_sf_erf(sqrt(-log(eps1)));
mscale = 1.0 / area;
}
}
scalar sasfit_peak_ExponentiallyModifiedGaussianArea(scalar x, sasfit_param * param)
{
scalar y, bckgr, area, center, width, distortion;
SASFIT_ASSERT_PTR( param );
sasfit_get_param(param, 5, &area, ¢er, &width, &distortion, &bckgr);
SASFIT_CHECK_COND1((width <= 0), param, "width(%lg) <= 0 ",width);
SASFIT_CHECK_COND1((distortion == 0), param, "distortion(%lg) == 0 ",distortion);
y = bckgr+area/(2*distortion) *
exp(pow(width/distortion,2)/2.+(center-x)/distortion) *
(gsl_sf_erf((x-center)/(sqrt(2)*width)-width/(sqrt(2)*distortion))+distortion/fabs(distortion));
return y;
}
/* cumalative distribution function of N(mean, u) */
double randvar_normal_cdf (double x, double mean, double u)
{
# define CUR_PROC "randvar_normal_cdf"
if (u <= 0.0) {
mes_prot ("u <= 0.0 not allowed\n");
goto STOP;
}
#ifdef DO_WITH_GSL
/* PHI(x)=erf(x/sqrt(2))/2+0.5 */
return (gsl_sf_erf ((x - mean) / sqrt (u * 2.0)) + 1.0) / 2.0;
#else
/* The denominator is possibly < EPS??? Check that ? */
return (randvar_get_PHI ((x - mean) / sqrt (u)));
#endif /* DO_WITH_GSL */
STOP:
return (-1.0);
# undef CUR_PROC
} /* double randvar_normal_cdf */
scalar sasfit_ff_beaucage_exppowlaw_2(scalar q, sasfit_param * param)
{
SASFIT_ASSERT_PTR(param); // assert pointer param is valid
SASFIT_CHECK_COND1((q < 0.0), param, "q(%lg) < 0",q);
SASFIT_CHECK_COND1((G < 0.0), param, "G(%lg) < 0",G); // modify condition to your needs
SASFIT_CHECK_COND1((B < 0.0), param, "B(%lg) < 0",B); // modify condition to your needs
SASFIT_CHECK_COND1((R_I < 0.0), param, "R_i(%lg) < 0",R_I); // modify condition to your needs
SASFIT_CHECK_COND1((R_Ip1 < 0.0), param, "R_i+1(%lg) < 0",R_Ip1); // modify condition to your needs
SASFIT_CHECK_COND1((K < 0.0), param, "k(%lg) < 0",K); // modify condition to your needs
SASFIT_CHECK_COND1((P < 0.0), param, "P(%lg) < 0",P); // modify condition to your needs
// insert your code here
scalar x, xs, tmp;
x = q*R_I;
xs = q*R_Ip1;
tmp = gsl_pow_3( gsl_sf_erf(x *K /sqrt(6.)) ) / q;
return G*exp(-x*x/3.0) + B*exp(-xs*xs/3.)*pow(tmp,P);
}
int main()
{
typedef double T;
#define SC_(x) static_cast<double>(x)
# include "erf_small_data.ipp"
# include "erf_data.ipp"
# include "erf_large_data.ipp"
add_data(erf_small_data);
add_data(erf_data);
add_data(erf_large_data);
unsigned data_total = data.size();
screen_data([](const std::vector<double>& v){ return boost::math::erf(v[0]); }, [](const std::vector<double>& v){ return v[1]; });
#if defined(TEST_C99) && !defined(COMPILER_COMPARISON_TABLES)
screen_data([](const std::vector<double>& v){ return ::erf(v[0]); }, [](const std::vector<double>& v){ return v[1]; });
#endif
#if defined(TEST_LIBSTDCXX) && !defined(COMPILER_COMPARISON_TABLES)
screen_data([](const std::vector<double>& v){ return std::tr1::erf(v[0]); }, [](const std::vector<double>& v){ return v[1]; });
#endif
#if defined(TEST_GSL) && !defined(COMPILER_COMPARISON_TABLES)
screen_data([](const std::vector<double>& v){ return gsl_sf_erf(v[0]); }, [](const std::vector<double>& v){ return v[1]; });
#endif
unsigned data_used = data.size();
std::string function = "erf[br](" + boost::lexical_cast<std::string>(data_used) + "/" + boost::lexical_cast<std::string>(data_total) + " tests selected)";
std::string function_short = "erf";
double time = exec_timed_test([](const std::vector<double>& v){ return boost::math::erf(v[0]); });
std::cout << time << std::endl;
#if !defined(COMPILER_COMPARISON_TABLES) && (defined(TEST_GSL) || defined(TEST_RMATH) || defined(TEST_C99) || defined(TEST_LIBSTDCXX))
report_execution_time(time, std::string("Library Comparison with ") + std::string(compiler_name()) + std::string(" on ") + platform_name(), function, boost_name());
#endif
report_execution_time(time, std::string("Compiler Comparison on ") + std::string(platform_name()), function_short, compiler_name() + std::string("[br]") + boost_name());
//
// Boost again, but with promotion to long double turned off:
//
#if !defined(COMPILER_COMPARISON_TABLES)
if(sizeof(long double) != sizeof(double))
{
double time = exec_timed_test([](const std::vector<double>& v){ return boost::math::erf(v[0], boost::math::policies::make_policy(boost::math::policies::promote_double<false>())); });
std::cout << time << std::endl;
#if !defined(COMPILER_COMPARISON_TABLES) && (defined(TEST_GSL) || defined(TEST_RMATH) || defined(TEST_C99) || defined(TEST_LIBSTDCXX))
report_execution_time(time, std::string("Library Comparison with ") + std::string(compiler_name()) + std::string(" on ") + platform_name(), function, boost_name());
#endif
report_execution_time(time, std::string("Compiler Comparison on ") + std::string(platform_name()), function_short, compiler_name() + std::string("[br]") + boost_name() + "[br]promote_double<false>");
}
#endif
#if defined(TEST_C99) && !defined(COMPILER_COMPARISON_TABLES)
time = exec_timed_test([](const std::vector<double>& v){ return ::erf(v[0]); });
std::cout << time << std::endl;
report_execution_time(time, std::string("Library Comparison with ") + std::string(compiler_name()) + std::string(" on ") + platform_name(), function, "math.h");
#endif
#if defined(TEST_LIBSTDCXX) && !defined(COMPILER_COMPARISON_TABLES)
time = exec_timed_test([](const std::vector<double>& v){ return std::tr1::erf(v[0]); });
std::cout << time << std::endl;
report_execution_time(time, std::string("Library Comparison with ") + std::string(compiler_name()) + std::string(" on ") + platform_name(), function, "tr1/cmath");
#endif
#if defined(TEST_GSL) && !defined(COMPILER_COMPARISON_TABLES)
time = exec_timed_test([](const std::vector<double>& v){ return gsl_sf_erf(v[0]); });
std::cout << time << std::endl;
report_execution_time(time, std::string("Library Comparison with ") + std::string(compiler_name()) + std::string(" on ") + platform_name(), function, "GSL " GSL_VERSION);
#endif
return 0;
}
double erf_i (Doblst a, double t)
// a[0] is NOT used, it´s Ok.
{
return 0.5 * (1 + gsl_sf_erf( sqrt(a[1]) * (t - a[2]) ) );
}
double call(double x){
return gsl_sf_erf (x);
}
static VALUE Error_erf(VALUE self, VALUE x) {
return rb_float_new(gsl_sf_erf(NUM2DBL(x)));
}
void geterf_(double *xanderfx) {
xanderfx[1] = gsl_sf_erf(xanderfx[0]);
}
void Potential::generate_local_potential()
{
PROFILE_WITH_TIMER("sirius::Potential::generate_local_potential");
mdarray<double, 2> vloc_radial_integrals(unit_cell_.num_atom_types(), ctx_.gvec().num_shells());
/* split G-shells between MPI ranks */
splindex<block> spl_gshells(ctx_.gvec().num_shells(), comm_.size(), comm_.rank());
#pragma omp parallel
{
/* splines for all atom types */
std::vector< Spline<double> > sa(unit_cell_.num_atom_types());
for (int iat = 0; iat < unit_cell_.num_atom_types(); iat++)
sa[iat] = Spline<double>(unit_cell_.atom_type(iat).radial_grid());
#pragma omp for
for (int igsloc = 0; igsloc < spl_gshells.local_size(); igsloc++)
{
int igs = spl_gshells[igsloc];
for (int iat = 0; iat < unit_cell_.num_atom_types(); iat++)
{
auto& atom_type = unit_cell_.atom_type(iat);
if (igs == 0)
{
for (int ir = 0; ir < atom_type.num_mt_points(); ir++)
{
double x = atom_type.radial_grid(ir);
sa[iat][ir] = (x * atom_type.uspp().vloc[ir] + atom_type.zn()) * x;
}
vloc_radial_integrals(iat, igs) = sa[iat].interpolate().integrate(0);
}
else
{
double g = ctx_.gvec().shell_len(igs);
double g2 = std::pow(g, 2);
for (int ir = 0; ir < atom_type.num_mt_points(); ir++)
{
double x = atom_type.radial_grid(ir);
sa[iat][ir] = (x * atom_type.uspp().vloc[ir] + atom_type.zn() * gsl_sf_erf(x)) * std::sin(g * x);
}
vloc_radial_integrals(iat, igs) = (sa[iat].interpolate().integrate(0) / g - atom_type.zn() * std::exp(-g2 / 4) / g2);
}
}
}
}
int ld = unit_cell_.num_atom_types();
comm_.allgather(vloc_radial_integrals.at<CPU>(), ld * spl_gshells.global_offset(), ld * spl_gshells.local_size());
auto v = unit_cell_.make_periodic_function(vloc_radial_integrals, ctx_.gvec());
ctx_.fft().prepare(ctx_.gvec().partition());
ctx_.fft().transform<1>(ctx_.gvec().partition(), &v[ctx_.gvec().partition().gvec_offset_fft()]);
ctx_.fft().output(&local_potential_->f_rg(0));
ctx_.fft().dismiss();
}
// ../src/tools/tools__error_function.cpp =================================================== //
//
// Catalyst Lib is free software: you can redistribute it and/or modifyit under the terms of
// the GNU General Public License as published bythe Free Software Foundation, either version
// 3 of the License, or(at your option) any later version.
//
// Catalyst Lib is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY;
// without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
// See the GNU General Public License for more details.
//
// You should have received a copy of the GNU General Public License along with Catalyst Lib.
// If not, see <http://www.gnu.org/licenses/>.
//
// ========================================================================================== //
//
//
//
/// @param [in] a A real number.
//
/// @brief Calls the GSL library to calculate the error function.
//
/// @return @f$ erf(a) @f$.
//
/// @cite gsl
//
inline double error_function(const double &a)
{
return gsl_sf_erf(a);
};
scalar sasfit_erf_pure(scalar x)
{
// float gammp();
// return x < 0.0 ? -gammp(interp,0.5,x*x,error) : gammp(interp,0.5,x*x,error);
return gsl_sf_erf(x);
}
