abacus-develop/source/source_base/math_sphbes.cpp at develop · AroundPeking/abacus-develop · GitHub

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#include "math_sphbes.h"

#include "constants.h"

#include <algorithm>

#include <iostream>

#include <cassert>

namespace ModuleBase

{

Sphbes::Sphbes(){}

Sphbes::~Sphbes(){}

void Sphbes::BESSJY(double x, double xnu, double *rj, double *ry, double *rjp, double *ryp)

{

const int XMIN = 2.0;

const double FPMIN = 1.0e-30;

const double EPS = 1.0e-10;

const int MAXIT = 10000;

// May need some annotations to each variable

int i = 0, isign = 0, l = 0, nl = 0;

double a = 0.0;

double b = 0.0, br = 0.0, bi = 0.0;

double c = 0.0, cr = 0.0, ci = 0.0;

double d = 0.0;

double del = 0.0, del1 = 0.0;

double den = 0.0, di = 0.0, dlr = 0.0, dli = 0.0, dr = 0.0;

double e = 0.0, f = 0.0;

double fact = 0.0, fact2 = 0.0, fact3 = 0.0;

double ff = 0.0;

double gam = 0.0, gam1 = 0.0, gam2 = 0.0, gammi = 0.0, gampl = 0.0;

double h = 0.0;

double p = 0.0, pimu = 0.0, pimu2 = 0.0;

double q = 0.0, r = 0.0;

double rjl = 0.0, rjl1 = 0.0, rjmu = 0.0, rjp1 = 0.0, rjpl = 0.0, rjtemp = 0.0;

double ry1 = 0.0, rymu = 0.0, rymup = 0.0, rytemp = 0.0;

double sum = 0.0, sum1 = 0.0;

double temp = 0.0, w = 0.0;

double x2 = 0.0, xi = 0.0, xi2 = 0.0;

if (x <= 0.0 || xnu < 0.0)

{

std::cout << "Sphbes::BESSJY, bad arguments" << std::endl;

//ModuleBase::WARNING_QUIT("Sphbes::BESSJY","bad arguments");

exit(0); // mohan add 2021-05-06

}

nl = (x < XMIN ? (int)(xnu + 0.5) : IMAX(0, (int)(xnu - x + 1.5)));

const double xmu = xnu - nl;

const double xmu2 = xmu * xmu;

xi = 1.0 / x;

xi2 = 2.0 * xi;

w = xi2 / ModuleBase::PI;

isign = 1;

h = xnu * xi;

if (h < FPMIN)

{

h = FPMIN;

}

b = xi2 * xnu;

d = 0.0;

c = h;

for (i = 1;i <= MAXIT;i++)

{

b += xi2;

d = b - d;

if (std::fabs(d) < FPMIN) d = FPMIN;

c = b - 1.0 / c;

if (std::fabs(c) < FPMIN) c = FPMIN;

d = 1.0 / d;

del = c * d;

h = del * h;

if (d < 0.0) isign = -isign;

if (std::fabs(del - 1.0) < EPS) break;

}

if (i > MAXIT)

{

std::cout << "x too large in bessjy; try asymptotic expansion" << std::endl;

}

rjl = isign * FPMIN;

rjpl = h * rjl;

rjl1 = rjl;

rjp1 = rjpl;

fact = xnu * xi;

for (l = nl;l >= 1;l--)

{

rjtemp = fact * rjl + rjpl;

fact -= xi;

rjpl = fact * rjtemp - rjl;

rjl = rjtemp;

}

if (rjl == 0.0)

{

rjl = EPS;

}

f = rjpl / rjl;

if (x < XMIN)

{

x2 = 0.5 * x;

pimu = ModuleBase::PI * xmu;

fact = (std::fabs(pimu) < EPS ? 1.0 : pimu / std::sin(pimu));

d = -log(x2);

e = xmu * d;

fact2 = (std::fabs(e) < EPS ? 1.0 : std::sinh(e) / e);

// call BESCHB

BESCHB(xmu, &gam1, &gam2, &gampl, &gammi);

ff = 2.0 / ModuleBase::PI * fact * (gam1 * std::cosh(e) + gam2 * fact2 * d);

e = std::exp(e);

p = e / (gampl * ModuleBase::PI);

q = 1.0 / (e * ModuleBase::PI * gammi);

pimu2 = 0.5 * pimu;

fact3 = (std::fabs(pimu2) < EPS ? 1.0 : std::sin(pimu2) / pimu2);

r = ModuleBase::PI * pimu2 * fact3 * fact3;

c = 1.0;

d = -x2 * x2;

sum = ff + r * q;

sum1 = p;

for (i = 1;i <= MAXIT;i++)

{

ff = (i * ff + p + q) / (i * i - xmu2);

c *= (d / i);

p /= (i - xmu);

q /= (i + xmu);

del = c * (ff + r * q);

sum += del;

del1 = c * p - i * del;

sum1 += del1;

if (std::fabs(del) < (1.0 + std::fabs(sum))*EPS) break;

}

if (i > MAXIT) std::cout << "bessy series failed to converge";

rymu = -sum;

ry1 = -sum1 * xi2;

rymup = xmu * xi * rymu - ry1;

rjmu = w / (rymup - f * rymu);

}

else

{

a = 0.25 - xmu2;

p = -0.5 * xi;

q = 1.0;

br = 2.0 * x;

bi = 2.0;

fact = a * xi / (p * p + q * q);

cr = br + q * fact;

ci = bi + p * fact;

den = br * br + bi * bi;

dr = br / den;

di = -bi / den;

dlr = cr * dr - ci * di;

dli = cr * di + ci * dr;

temp = p * dlr - q * dli;

q = p * dli + q * dlr;

p = temp;

for (i = 2;i <= MAXIT;i++)

{

a += 2 * (i - 1);

bi += 2.0;

dr = a * dr + br;

di = a * di + bi;

if (std::fabs(dr) + std::fabs(di) < FPMIN) dr = FPMIN;

fact = a / (cr * cr + ci * ci);

cr = br + cr * fact;

ci = bi - ci * fact;

if (std::fabs(cr) + std::fabs(ci) < FPMIN) cr = FPMIN;

den = dr * dr + di * di;

dr /= den;

di /= -den;

dlr = cr * dr - ci * di;

dli = cr * di + ci * dr;

temp = p * dlr - q * dli;

q = p * dli + q * dlr;

p = temp;

if (std::fabs(dlr - 1.0) + std::fabs(dli) < EPS) break;

}

if (i > MAXIT) std::cout << "cf2 failed in bessjy";

gam = (p - f) / q;

rjmu = std::sqrt(w / ((p - f) * gam + q));

if (rjl >=0 ) rjmu = std::fabs(rjmu);

else rjmu = -std::fabs(rjmu);

rymu = rjmu * gam;

rymup = rymu * (p + q / gam);

ry1 = xmu * xi * rymu - rymup;

}

fact = rjmu / rjl;

*rj = rjl1 * fact;

*rjp = rjp1 * fact;

for (i = 1;i <= nl;i++)

{

rytemp = (xmu + i) * xi2 * ry1 - rymu;

rymu = ry1;

ry1 = rytemp;

}

*ry = rymu;

*ryp = xnu * xi * rymu - ry1;

}

int Sphbes::IMAX(int a, int b)

{

if (a > b) return a;

else return b;

}

void Sphbes::BESCHB(double x, double *gam1, double *gam2, double *gampl, double *gammi)

{

const int NUSE1 = 7;

const int NUSE2 = 8;

double xx = 0;

static double c1[] = { -1.142022680371168e0, 6.5165112670737e-3,

3.087090173086e-4, -3.4706269649e-6,

6.9437664e-9, 3.67795e-11, -1.356e-13

};

static double c2[] = { 1.843740587300905e0, -7.68528408447867e-2,

1.2719271366546e-3, -4.9717367042e-6, -3.31261198e-8,

2.423096e-10, -1.702e-13, -1.49e-15

};

xx = 8.0 * x * x - 1.0; //Multiply x by 2 to make range be .1 to 1,and then apply transformation for evaluating even Chebyshev series.

*gam1 = CHEBEV(-1.0, 1.0, c1, NUSE1, xx);

*gam2 = CHEBEV(-1.0, 1.0, c2, NUSE2, xx);

*gampl = *gam2 - x * (*gam1);

*gammi = *gam2 + x * (*gam1);

}

double Sphbes::CHEBEV(double a, double b, double c[], int m, double x)

{

double d = 0.0;

double dd = 0.0;

double sv = 0.0;

double y = 0.0;

double y2 = 0.0;

int j=0;

if ((x - a)*(x - b) > 0.0)

{

std::cout << "x not in range in routine chebev" << std::endl;

}

y2 = 2.0 * (y = (2.0 * x - a - b) / (b - a));

for (j = m - 1;j >= 1;j--)

{

sv = d;

d = y2 * d - dd + c[j];

dd = sv;

}

return y*d - dd + 0.5*c[0];

}

double Sphbes::Spherical_Bessel_7(const int n, const double &x)

{

if (x==0)

{

if (n!=0) return 0;

if (n==0) return 1;

}

double order = 0.0, rj = 0.0, rjp = 0.0, ry = 0.0, ryp = 0.0;

if (n < 0 || x <= 0.0)

{

std::cout << "Spherical_Bessel_7, bad arguments in sphbes" << std::endl;

//ModuleBase::WARNING_QUIT("Sphbes::Spherical_Bessel_7","bad arguments in sphbes");

exit(0);

}

order = n + 0.5;

// call BESSSJY

BESSJY(x, order, &rj, &ry, &rjp, &ryp);

const double RTPIO2=1.2533141;

const double factor = RTPIO2 / std::sqrt(x);

return factor*rj;

}

void Sphbes::Spherical_Bessel_Roots

(

const int &num,

const int &l,

const double &epsilon,

double* eigenvalue,

const double &rcut

)

{

//ModuleBase::TITLE("Sphbes","Spherical_Bessel_Roots");

if (num<=0)

{

std::cout << "Spherical_Bessel_Roots, num<=0" << std::endl;

//ModuleBase::WARNING_QUIT("Sphbes::Spherical_Bessel_Roots","num<=0");

exit(0);

}

if (rcut<=0.0)

{

std::cout << "Spherical_Bessel_Roots, rcut<=0" << std::endl;

//ModuleBase::WARNING_QUIT("Sphbes::Spherical_Bessel_Roots","rcut<=0.0");

exit(0);

}

double min = 0.0;

double max = 2*ModuleBase::PI + (num + (l+0.5)/2 + 0.75)*ModuleBase::PI/2 +

std::sqrt((num + (l+0.5)/2+0.75)*(num + (l+0.5)/2+0.75)*ModuleBase::PI*ModuleBase::PI/4-(l+0.5)*(l+0.5)/2);

// magic number !!

// guess : only need to > 1

const int msh = 10 * num;

// std::cout<<"\n msh = "<<msh;

// delta don't need to be small,

// it only needs to make sure can find the eigenstates

const double delta = (max - min) / static_cast<double>(msh);

// std::cout<<"\n delta = "<<delta;

double *r = new double[msh];

for (int i=0; i<msh; i++)

{

r[i] = i*delta;

}

double *jl = new double[msh];

Sphbes::Spherical_Bessel(msh, r, 1, l, jl);

int n=0;

for (int i=0; i<msh-1 && n<num; i++)

{

if (jl[i]*jl[i+1] < 0.0)

{

double y_1 = jl[i];

double y_2 = jl[i+1];

double x_1 = r[i];

double x_2 = r[i+1];

double acc = std::fabs(y_2 - y_1);

const int grid=100;

double *rad = new double[grid];

double *jl_new = new double[grid];

while (acc > epsilon)

{

// if not enough accurate, divide again.

const double delta2 = (x_2 - x_1)/(grid-1);

for (int j=0;j<grid;j++)

{

rad[j] = x_1 + j*delta2;

}

Sphbes::Spherical_Bessel(grid,rad,1,l,jl_new);

int j=0;

for (;j<grid-1;j++)

{

if (jl_new[j]*jl_new[j+1]<0)break;

}

x_1 = rad[j];

x_2 = rad[j+1];

y_1 = jl_new[j];

y_2 = jl_new[j+1];

acc = std::fabs( y_2 - y_1 );

}

delete[] rad;

delete[] jl_new;

eigenvalue[n]=(x_2 + x_1)*0.5/rcut;

n++;

}

delete[] r;

delete[] jl;

}

void Sphbes::Spherical_Bessel

(

const int &msh, // number of grid points

const double *r, // radial grid

const double &q, // wave std::vector

const int &l, // angular momentum

double *jl // jl(1:msh) = j_l(q*r(i)),spherical bessel function

)

{

double x1=0.0;

int i=0;

int ir=0;

int ir0=0;

if (l>=7)

{

for (int ir=0; ir<msh; ir++)

{

x1 = q * r[ir];

jl[ir] = Spherical_Bessel_7(l, x1);

}

return;

}

if (std::fabs(q) < 1.0e-8)

{

if (l == -1)

{

std::cout << "\n sph_bes, j_{-1}(0) ????";

}

else if (l == 0)

{

for (i = 0;i < msh;i++)

{

jl[i] = 1.0;

}

else

{

for (i = 0;i < msh;i++)

{

jl[i] = 0.0;

}

else

{

if (std::fabs(q * r [0]) > 1.0e-8)

{

ir0 = 0;//mohan modify 2007-10-13

}

else

{

if (l == -1)

{

std::cout << "\n sph_bes, j_{-1}(0) ?//?";

}

else if (l == 0)

{

jl [0] = 1.0;//mohan modify 2007-10-13

}

else

{

jl [0] = 0.0;//mohan modify 2007-10-13

}

ir0 = 1;//mohan modify 2007-10-13

}

if (l == - 1)

{

for (ir = ir0;ir < msh; ir++)

{

x1 = q * r[ir];

jl [ir] = std::cos(x1) / x1;

}

else if (l == 0)

{

for (ir = ir0;ir < msh;ir++)

{

x1 = q * r[ir];

jl [ir] = std::sin(x1) / x1;

}

else if (l == 1)

{

for (ir = ir0;ir < msh;ir++)

{

x1 = q * r[ir];

const double sinx = std::sin(x1);

const double cosx = std::cos(x1);

jl [ir] = (sinx / x1 - cosx) / x1;

}

else if (l == 2)

{

for (ir = ir0;ir < msh;ir++)

{

const double x1 = q * r[ir];

const double sinx = std::sin(x1);

const double cosx = std::cos(x1);

jl [ir] = ((3.0 / x1 - x1) * sinx

- 3.0 * cosx) / (x1 * x1);

}

else if (l == 3)

{

for (ir = ir0;ir < msh;ir++)

{

x1 = q * r[ir];

jl [ir] = (std::sin(x1) * (15.0 / x1 - 6.0 * x1) +

std::cos(x1) * (x1 * x1 - 15.0)) / std::pow(x1, 3);//mohan modify 2007-10-13

}

else if (l == 4)

{

for (ir = ir0;ir < msh;ir++)

{

const double x1 = q * r[ir];

const double x2 = x1 * x1;

const double x3 = x1 * x2;

const double x4 = x1 * x3;

const double x5 = x1 * x4;

jl [ir] = (std::sin(x1) * (105.0 - 45.0 * x2 + x4) +

std::cos(x1) * (10.0 * x3 - 105.0 * x1)) / x5; // mohan modify 2007-10-13

}

else if (l == 5)

{

for (ir = ir0;ir < msh;ir++)

{

x1 = q * r[ir];

if (x1 < 0.14)

{

jl[ir] = 0;//mohan add 2007-10-15

}

else

{

double cx1 = std::cos(x1);

double sx1 = std::sin(x1);

jl [ir] = (-cx1 -

(945.0 * cx1) / std::pow(x1, 4) +

(105.0 * cx1) / (x1 * x1) +

(945.0 * sx1) / std::pow(x1, 5) -

(420.0 * sx1) / std::pow(x1, 3) +

(15.0 * sx1) / x1) / x1;

}

else if (l == 6)

{

for (ir = ir0;ir < msh;ir++)

{

x1 = q * r[ir];

if (x1 < 0.29)

{

jl[ir] = 0;//mohan add 2007-10-15

}

else

{

double cx1 = std::cos(x1);

double sx1 = std::sin(x1);

jl [ir] = ((-10395.0 * cx1) / std::pow(x1, 5) +

(1260.0 * cx1) / std::pow(x1, 3) -

(21.0 * cx1) / x1 - sx1 +

(10395.0 * sx1) / std::pow(x1, 6) -

(4725.0 * sx1) / std::pow(x1, 4) +

(210.0 * sx1) / (x1 * x1)) / x1;

}

}//mohan modify 2007-11-20 reduce cos , sin , q*r[ir] times;

else

{

std::cout << "\n error in sph_bes, l out of {-1 ... 6},l = " << l ;

exit(0);

}

return;

}

void Sphbes::Spherical_Bessel

(

const int &msh, //number of grid points

const double *r,//radial grid

const double &q, //

const int &l, //angular momentum

double *sj, //jl(1:msh) = j_l(q*r(i)),spherical bessel function

double *sjp

)

{

//calculate jlx first

Spherical_Bessel (msh, r, q, l, sj);

for (int ir = 0; ir < msh; ir++)

{

sjp[ir] = 1.0;

}

return;

}

void Sphbes::dSpherical_Bessel_dx

(

const int &msh, // number of grid points

const double *r, // radial grid

const double &q, // wave std::vector

const int &l, // angular momentum

double *djl // jl(1:msh) = j_l(q*r(i)),spherical bessel function

)

{

if (l < 0 )

{

std::cout << "We temporarily only calculate derivative of l >= 0." << std::endl;

exit(0);

}

double djl0 = 0;

if(l == 1)

{

djl0 = 1.0/3.0;

}

if(l == 0 )

{

for (int ir = 0;ir < msh; ir++)

{

double x1 = q * r[ir];

if(x1 < 1e-8)

{

djl[ir] = djl0;

}

else

{

djl[ir] = (x1 * std::cos(x1) - std::sin(x1)) / (x1*x1);

}

else

{

double *jl = new double [msh];

Spherical_Bessel (msh, r, q, l-1, jl);

Spherical_Bessel (msh, r, q, l, djl);

for (int ir = 0;ir < msh; ir++)

{

double x1 = q * r[ir];

if(x1 < 1e-8)

{

djl[ir] = djl0;

}

else

{

djl[ir] = jl[ir] - double(l+1)/x1 * djl[ir];

}

delete[] jl;

}

return;

}

double Sphbes::_sphbesj_ascending_recurrence(int l, double x) {

// should be used when x > l && l > 0

double invx = 1.0 / x;

double j0 = std::sin(x) * invx;

double j1 = ( j0 - std::cos(x) ) * invx;

double jl = 0.0;

for (int i = 2; i <= l; ++i) {

jl = (2*i-1) * invx * j1 - j0;

j0 = j1;

j1 = jl;

}

return j1; // at the end of the loop j1 == jl

}

double Sphbes::_sphbesj_series(int l, double x) {

// should be used when x < l

// the absolute ratio between the k-th and (k-1)-th terms is x^2 / k / (4l+4k+2) (k >= 1)

// terms are guaranteed to be monotonically decreasing from the beginning for x < sqrt(4l+6).

// terms are guaranteed to be monotonically decreasing from the (l/4)-th term for x < l

double jl = 0.0;

constexpr double eps = 1e-17; // series terminate when the k-th term is less than eps * jl

// zeroth order term: x^l / (2l+1)!!

int k = 0;

double kth_term = 1.0;

for (int i = 1; i <= l; ++i) {

kth_term *= x / (2 * i + 1);

}

double x_sqr_half = 0.5 * x * x;

do {

jl += kth_term;

k += 1;

kth_term *= -x_sqr_half / ( k * (2*(l+k)+1) );

} while ( std::abs(kth_term) > std::abs(eps * jl) );

return jl;

}

double Sphbes::sphbesj(const int l, const double x)

{

assert( l >= 0 );

assert( x >= 0 );

// j_l(0)

if ( x == 0 )

{

return l ? 0.0 : 1.0;

}

if ( x < l )

{

return _sphbesj_series(l, x);

}

else

{

double invx = 1.0 / x;

switch (l)

{

case 0:

return std::sin(x) * invx;

case 1:

return ( std::sin(x) * invx - std::cos(x) ) * invx;

// NOTE: the following explicit expressions are not necessarily faster than ascending recurrence,

// but we keep them just in case we need them in the future.

//case 2:

// return ( (3.0 * invx - x) * std::sin(x) - 3.0 * std::cos(x) ) * (invx * invx);

//case 3:

// return ( std::sin(x) * (15.0 * invx - 6.0 * x) + std::cos(x) * (x * x - 15.0) ) * std::pow(invx, 3);

//case 4:

// return ( std::sin(x) * (std::pow(x,3) - 45.0 * x + 105.0 * invx)

// + std::cos(x) * (10.0 * x * x - 105.0) ) * std::pow(invx, 4);

//case 5:

// return ( std::sin(x) * (15.0 * std::pow(x,3) - 420.0 * x + 945.0 * invx)

// + std::cos(x) * (-std::pow(x, 4) + 105.0 * x * x - 945.0) ) * std::pow(invx, 5);

//case 6:

// return ( std::sin(x) * (-std::pow(x, 5) + 210.0 * std::pow(x, 3) - 4725.0 * x + 10395.0 * invx)

// + std::cos(x) * (-21.0 * std::pow(x, 4) + 1260.0 * x * x - 10395.0) ) * std::pow(invx, 6);

default:

return _sphbesj_ascending_recurrence(l, x);

}

double Sphbes::dsphbesj(const int l, const double x)

{

assert( l >= 0 );

assert( x >= 0 );

return l == 0 ? -sphbesj(1, x) : ( l * sphbesj(l - 1, x) - (l + 1) * sphbesj(l + 1, x) ) / (2 * l + 1);

}

void Sphbes::sphbesj(const int n,

const double* const r,

const double q,

const int l,

double* const jl)

{

for (int i = 0; i != n; ++i)

{

jl[i] = Sphbes::sphbesj(l, q * r[i]);

}

void Sphbes::dsphbesj(const int n,

const double* const r,

const double q,

const int l,

double* const djl)

{

for (int i = 0; i != n; ++i)

{

djl[i] = Sphbes::dsphbesj(l, q * r[i]);

}

void Sphbes::sphbes_zeros(const int l, const int n, double* const zeros, const bool return_all)

{

assert( n > 0 );

assert( l >= 0 );

// The zeros of j_l and j_{l-1} are interlaced;

// So do the zeros of j_l and j_{l-2}.

// This property enables us to use bracketing method recursively

// to find all zeros of j_l from the zeros of j_0.

// If return_all is true, zeros of j_0, j_1, ..., j_l will all be returned

// such that zeros[l*n+i] is the i-th zero of j_l. As such, it is required

// that the array "zeros" has a size of (l+1)*n.

// If return_all is false, only the zeros of j_l will be returned

// and "zeros" is merely required to have a size of n.

// Note that in this case the bracketing method can be applied with a stride

// of 2 instead of 1:

// j_0 --> j_1 --> j_3 --> j_5 --> ... --> j_l (odd l)

// j_0 --> j_2 --> j_4 --> j_6 --> ... --> j_l (even l)

// Every recursion step reduces the number of zeros by 1.

// If return_all is true, one needs to start with n+l zeros of j_0

// to ensure n zeros of j_l; otherwise with a stride of 2 one only

// needs to start with n+(l+1)/2 zeros of j_0

int nz = n + ( return_all ? l : (l+1)/2 );

double* buffer = new double[nz];

// zeros of j_0 = sin(x)/x is just n*pi

double PI = std::acos(-1.0);

for (int i = 0; i < nz; i++)

{

buffer[i] = (i+1) * PI;

}

int ll = 0; // active l

auto jl = [&ll] (double x) { return sphbesj(ll, x); };

int stride = 0;

std::function<void()> copy_if_needed;

int offset = 0; // keeps track of the position in zeros for next copy (used when return_all == true)

if (return_all)

{

copy_if_needed = [&](){ std::copy(buffer, buffer + n, zeros + offset); offset += n; };

stride = 1;

ll = 1;

}

else

{

copy_if_needed = [](){};

stride = 2;

ll = 2 - l % 2;

}

for (; ll <= l; ll += stride, --nz)

{

copy_if_needed();

for (int i = 0; i < nz-1; i++)

{

buffer[i] = illinois(jl, buffer[i], buffer[i+1], 1e-15, 50);

}

std::copy(buffer, buffer + n, zeros + offset);

delete[] buffer;

}

double Sphbes::illinois(std::function<double(double)> func, double x0, double x1, const double tol, const int max_iter)

{

assert(tol > 0.0 && max_iter > 0);

double f0 = func(x0);

double f1 = func(x1);

assert(f0 * f1 <= 0);

if (std::abs(f0) < std::abs(f1)) {

std::swap(x0, x1);

std::swap(f0, f1);

}

int iter = 0;

double x = 0.0, f = 0.0;

while (++iter <= max_iter && std::abs(f1) > tol)

{

// regula falsi

x = (x0 * f1 - x1 * f0) / (f1 - f0);

f = func(x);

// Illinois anti-stalling variant

if (f * f1 < 0)

{

x0 = x1;

f0 = f1;

}

else

{

f0 *= 0.5;

}

x1 = x;

f1 = f;

}

if (iter > max_iter)

{

std::cout << "Maximum number of iterations reached in illinois." << std::endl;

}

return x1;

}

abacus-develop/source/source_base/math_sphbes.cpp at develop · AroundPeking/abacus-develop · GitHub

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