#include "pseudo.h"

#include "source_base/tool_title.h"

#include <cstdint>

pseudo::pseudo()

{

}

pseudo::~pseudo()

{

}

void pseudo::check_betar()

{

bool min_flag = false;

for (int ib = 0; ib < nbeta; ib++)

{

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

{

// Get the bit representation of the double

uint64_t bits = *(uint64_t*)&betar(ib, ir);

// Extract exponent field (bits 52-62)

uint64_t exponent = (bits >> 52) & 0x7FF;

// Define exponent threshold for 1e-30

// Calculated as: bias + floor(log2(1e-30))

// Where bias = 1023 and log2(1e-30) ≈ -99.657

// Thus threshold is approximately 923

if ((exponent <= 923))

{

min_flag = true;

betar(ib, ir) = 0.0;

}

}

}

if (min_flag)

{

std::cout << " WARNING: some of potential function is set to zero cause of less than 1e-30.\n";

}

}

void pseudo::print_pseudo(std::ofstream& ofs) const

{

print_pseudo_vl(ofs);

ofs << "\n pseudo : ";

ofs << "\n kkbeta " << kkbeta;

ofs << "\n nh " << nh;

output::printr1_d(ofs, " lll : ", lll.data(), nbeta);

output::printrm(ofs, " betar : ", betar);

output::printrm(ofs, " dion : ", dion);

ofs << "\n ----------------------";

}

void pseudo::print_pseudo_atom(std::ofstream& ofs) const

{

print_pseudo_h(ofs);

ofs << "\n pseudo_atom : ";

ofs << "\n msh " << msh;

// ofs << "\n nchi " << nchi;

output::printr1_d(ofs, " r : ", r.data(), mesh);

output::printr1_d(ofs, " rab : ", rab.data(), mesh);

output::printr1_d(ofs, " rho_atc : ", rho_atc.data(), mesh);

output::printr1_d(ofs, " rho_at : ", rho_at.data(), mesh);

output::printr1_d(ofs," jchi : ", jchi.data(), nchi);

output::printrm(ofs, " chi : ", chi);

ofs << "\n ----------------------";

}

void pseudo::print_pseudo_vl(std::ofstream& ofs) const

{

ofs << "\n pseudo_vl:";

print_pseudo_atom(ofs);

output::printr1_d(ofs, "vloc_at : ", vloc_at.data(), mesh);

ofs << "\n ----------------------------------- ";

}

void pseudo::print_pseudo_h(std::ofstream& ofs) const

{

ofs << "\n pseudo_info :";

ofs << "\n nv " << nv;

ofs << "\n psd " << psd;

ofs << "\n pp_type " << pp_type;

ofs << "\n tvanp " << tvanp;

ofs << "\n nlcc " << nlcc;

ofs << "\n dft " << xc_func;

ofs << "\n zv " << zv;

ofs << "\n etotps " << etotps;

ofs << "\n ecutwfc " << ecutwfc;

ofs << "\n ecutrho " << ecutrho;

ofs << "\n lmax " << lmax;

ofs << "\n mesh " << mesh;

ofs << "\n nchi " << nchi;

ofs << "\n nbeta " << nbeta;

// out.printr1_d(ofs," els: ", els, nchi);

output::printr1_d(ofs, " lchi: ", lchi.data(), nchi);

output::printr1_d(ofs, " oc: ", oc.data(), nchi);

ofs << "\n ----------------------";

}