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Refactor: remove warning in chg extrapolation #2718

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Merged
hongriTianqi merged 1 commit into from
Jul 11, 2023
Merged

Refactor: remove warning in chg extrapolation #2718

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3 changes: 2 additions & 1 deletion source/module_elecstate/module_charge/charge_extra.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -438,6 +438,7 @@ void Charge_Extra::read_files(
nz,
ef,
ucell,
prenspin);
prenspin,
false);
}
}
37 changes: 19 additions & 18 deletions source/module_io/cube_io.h
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Original file line number Diff line number Diff line change
Expand Up @@ -21,27 +21,28 @@ bool read_cube(
const int& nz,
double& ef,
const UnitCell* ucell,
int& prenspin);
int& prenspin,
const bool& warning_flag = true);

void write_cube(
void write_cube(
#ifdef __MPI
const int& bz,
const int& nbz,
const int& nplane,
const int& startz_current,
const int& bz,
const int& nbz,
const int& nplane,
const int& startz_current,
#endif
const double* data,
const int& is,
const int& nspin,
const int& iter,
const std::string& fn,
const int& nx,
const int& ny,
const int& nz,
const double& ef,
const UnitCell* ucell,
const int &precision = 11,
const int &out_fermi = 1);//mohan add 2007-10-17
const double* data,
const int& is,
const int& nspin,
const int& iter,
const std::string& fn,
const int& nx,
const int& ny,
const int& nz,
const double& ef,
const UnitCell* ucell,
const int& precision = 11,
const int& out_fermi = 1); // mohan add 2007-10-17

/**
* @brief The trilinear interpolation method
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54 changes: 37 additions & 17 deletions source/module_io/read_cube.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -14,7 +14,8 @@ bool ModuleIO::read_cube(
const int& nz,
double& ef,
const UnitCell* ucell,
int& prenspin)
int& prenspin,
const bool& warning_flag)
{
ModuleBase::TITLE("ModuleIO","read_cube");
std::ifstream ifs(fn.c_str());
Expand Down Expand Up @@ -56,31 +57,50 @@ bool ModuleIO::read_cube(
int ny_read = 0;
int nz_read = 0;
double fac = ucell->lat0;
ifs >> nx_read;
ModuleBase::CHECK_DOUBLE(ifs, fac * ucell->latvec.e11 / double(nx), quit);
ModuleBase::CHECK_DOUBLE(ifs, fac * ucell->latvec.e12 / double(nx), quit);
ModuleBase::CHECK_DOUBLE(ifs, fac * ucell->latvec.e13 / double(nx), quit);
ifs >> ny_read;
ModuleBase::CHECK_DOUBLE(ifs, fac * ucell->latvec.e21 / double(ny), quit);
ModuleBase::CHECK_DOUBLE(ifs, fac * ucell->latvec.e22 / double(ny), quit);
ModuleBase::CHECK_DOUBLE(ifs, fac * ucell->latvec.e23 / double(ny), quit);
ifs >> nz_read;
ModuleBase::CHECK_DOUBLE(ifs, fac * ucell->latvec.e31 / double(nz), quit);
ModuleBase::CHECK_DOUBLE(ifs, fac * ucell->latvec.e32 / double(nz), quit);
ModuleBase::CHECK_DOUBLE(ifs, fac * ucell->latvec.e33 / double(nz), quit);
std::string temp;
if (warning_flag)
{
ifs >> nx_read;
ModuleBase::CHECK_DOUBLE(ifs, fac * ucell->latvec.e11 / double(nx), quit);
ModuleBase::CHECK_DOUBLE(ifs, fac * ucell->latvec.e12 / double(nx), quit);
ModuleBase::CHECK_DOUBLE(ifs, fac * ucell->latvec.e13 / double(nx), quit);
ifs >> ny_read;
ModuleBase::CHECK_DOUBLE(ifs, fac * ucell->latvec.e21 / double(ny), quit);
ModuleBase::CHECK_DOUBLE(ifs, fac * ucell->latvec.e22 / double(ny), quit);
ModuleBase::CHECK_DOUBLE(ifs, fac * ucell->latvec.e23 / double(ny), quit);
ifs >> nz_read;
ModuleBase::CHECK_DOUBLE(ifs, fac * ucell->latvec.e31 / double(nz), quit);
ModuleBase::CHECK_DOUBLE(ifs, fac * ucell->latvec.e32 / double(nz), quit);
ModuleBase::CHECK_DOUBLE(ifs, fac * ucell->latvec.e33 / double(nz), quit);
}
else
{
ifs >> nx_read;
ifs >> temp >> temp >> temp;
ifs >> ny_read;
ifs >> temp >> temp >> temp;
ifs >> nz_read;
ifs >> temp >> temp >> temp;
}

const bool same = (nx == nx_read && ny == ny_read && nz == nz_read) ? true : false;

int temp = 0;
for (int it = 0; it < ucell->ntype; it++)
{
for (int ia = 0; ia < ucell->atoms[it].na; ia++)
{
ifs >> temp; // skip atomic number
ifs >> temp; // skip Z valance
ModuleBase::CHECK_DOUBLE(ifs, fac * ucell->atoms[it].tau[ia].x, quit);
ModuleBase::CHECK_DOUBLE(ifs, fac * ucell->atoms[it].tau[ia].y, quit);
ModuleBase::CHECK_DOUBLE(ifs, fac * ucell->atoms[it].tau[ia].z, quit);
if (warning_flag)
{
ModuleBase::CHECK_DOUBLE(ifs, fac * ucell->atoms[it].tau[ia].x, quit);
ModuleBase::CHECK_DOUBLE(ifs, fac * ucell->atoms[it].tau[ia].y, quit);
ModuleBase::CHECK_DOUBLE(ifs, fac * ucell->atoms[it].tau[ia].z, quit);
}
else
{
ifs >> temp >> temp >> temp;
}
}
}

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