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Change pointers to vectors in bessel_basis.cpp #3993

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merged 5 commits into from
Apr 21, 2024
Merged

Change pointers to vectors in bessel_basis.cpp #3993

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44517cc
Update bessel_basis.cpp
Fisheory Apr 16, 2024
a713a83
Merge branch 'develop' into patch-4
mohanchen Apr 16, 2024
9a75c66
Merge branch 'develop' into patch-4
Fisheory Apr 17, 2024
3afe7d3
Update bessel_basis.cpp
Fisheory Apr 17, 2024
4716a1f
Merge branch 'develop' into patch-4
mohanchen Apr 17, 2024
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51 changes: 30 additions & 21 deletions source/module_io/bessel_basis.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -5,6 +5,7 @@
#include "module_base/parallel_common.h"
#include "module_base/timer.h"
#include "module_hamilt_pw/hamilt_pwdft/global.h"
#include <vector>

Bessel_Basis::Bessel_Basis()
{
Expand Down Expand Up @@ -194,13 +195,20 @@ void Bessel_Basis::init_TableOne(
ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running, "dr",dr);

// allocate rmesh and Jlk and eigenvalue of Jlq
double *r = new double[rmesh];
double *rab = new double[rmesh];
double *jle = new double[rmesh];
double *jlk = new double[rmesh];
double *g = new double[rmesh]; // smooth function
double *function = new double[rmesh];
double *en = new double[ecut_number];
// double *r = new double[rmesh];
// double *rab = new double[rmesh];
// double *jle = new double[rmesh];
// double *jlk = new double[rmesh];
// double *g = new double[rmesh]; // smooth function
// double *function = new double[rmesh];
// double *en = new double[ecut_number];
std::vector<double> r(rmesh);
std::vector<double> rab(rmesh);
std::vector<double> jle(rmesh);
std::vector<double> jlk(rmesh);
std::vector<double> g(rmesh);
std::vector<double> function(rmesh);
std::vector<double> en(ecut_number);

for(int ir=0; ir<rmesh; ir++)
{
Expand Down Expand Up @@ -250,12 +258,12 @@ void Bessel_Basis::init_TableOne(
// init eigenvalue of Jl
for(int l=0; l<lmax+1; l++)
{
ModuleBase::GlobalFunc::ZEROS(en, ecut_number);
ModuleBase::GlobalFunc::ZEROS(jle, rmesh);
ModuleBase::GlobalFunc::ZEROS(jlk, rmesh);
ModuleBase::GlobalFunc::ZEROS(en.data(), ecut_number);
ModuleBase::GlobalFunc::ZEROS(jle.data(), rmesh);
ModuleBase::GlobalFunc::ZEROS(jlk.data(), rmesh);

// calculate eigenvalue for l
ModuleBase::Sphbes::Spherical_Bessel_Roots(ecut_number, l, tolerence, en, rcut);
ModuleBase::Sphbes::Spherical_Bessel_Roots(ecut_number, l, tolerence, en.data(), rcut);
// for (int ie=0; ie<ecut_number; ie++)
// {
// std::cout << "\n en[" << ie << "]=" << en[ie];
Expand All @@ -265,7 +273,7 @@ void Bessel_Basis::init_TableOne(
for (int ie=0; ie<ecut_number; ie++)
{
// calculate J_{l}( en[ir]*r)
ModuleBase::Sphbes::Spherical_Bessel(rmesh, r, en[ie], l, jle);
ModuleBase::Sphbes::Spherical_Bessel(rmesh, r.data(), en[ie], l, jle.data());

//caoyu add 2021-3-10
//=========output .orb format=============
Expand Down Expand Up @@ -306,7 +314,8 @@ void Bessel_Basis::init_TableOne(
for(int ik=0; ik<kmesh; ik++)
{
// calculate J_{l}( ik*dk*r )
ModuleBase::Sphbes::Spherical_Bessel(rmesh, r, ik*dk, l, jlk);
// ModuleBase::Sphbes::Spherical_Bessel(rmesh, r, ik*dk, l, jlk);
ModuleBase::Sphbes::Spherical_Bessel(rmesh, r.data(), ik*dk, l, jlk.data());

// calculate the function will be integrated
for(int ir=0; ir<rmesh; ir++)
Expand All @@ -315,7 +324,7 @@ void Bessel_Basis::init_TableOne(
}

// make table value
ModuleBase::Integral::Simpson_Integral(rmesh, function, rab, this->TableOne(l, ie, ik) );
ModuleBase::Integral::Simpson_Integral(rmesh, function.data(), rab.data(), this->TableOne(l, ie, ik) );
}

}// end ie
Expand All @@ -326,13 +335,13 @@ void Bessel_Basis::init_TableOne(
ofs.close(); //caoyu add 2020-3-10
}

delete[] en;
delete[] jle;
delete[] jlk;
delete[] rab;
delete[] g;
delete[] r;
delete[] function;
// delete[] en;
// delete[] jle;
// delete[] jlk;
// delete[] rab;
// delete[] g;
// delete[] r;
// delete[] function;
ModuleBase::timer::tick("Spillage","TableONe");
return;
}
Expand Down