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Original file line number | Diff line number | Diff line change |
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#ifndef CAL_ATOMS_INFO_H | ||
#define CAL_ATOMS_INFO_H | ||
#include "module_parameter/parameter.h" | ||
#include "unitcell.h" | ||
class CalAtomsInfo | ||
{ | ||
public: | ||
CalAtomsInfo(){}; | ||
~CalAtomsInfo(){}; | ||
|
||
/** | ||
* @brief Calculate the atom information from pseudopotential to set Parameter | ||
* | ||
* @param atoms [in] Atom pointer | ||
* @param ntype [in] number of atom types | ||
* @param para [out] Parameter object | ||
*/ | ||
void cal_atoms_info(const Atom* atoms, const int& ntype, Parameter& para) | ||
{ | ||
// calculate initial total magnetization when NSPIN=2 | ||
if (para.inp.nspin == 2 && !para.globalv.two_fermi) | ||
{ | ||
for (int it = 0; it < ntype; ++it) | ||
{ | ||
for (int ia = 0; ia < atoms[it].na; ++ia) | ||
{ | ||
GlobalV::nupdown += atoms[it].mag[ia]; | ||
} | ||
} | ||
GlobalV::ofs_running << " The readin total magnetization is " << GlobalV::nupdown << std::endl; | ||
} | ||
|
||
if (!para.inp.use_paw) | ||
{ | ||
// decide whether to be USPP | ||
for (int it = 0; it < ntype; ++it) | ||
{ | ||
if (atoms[it].ncpp.tvanp) | ||
{ | ||
GlobalV::use_uspp = true; | ||
} | ||
} | ||
|
||
// calculate the total number of local basis | ||
GlobalV::NLOCAL = 0; | ||
for (int it = 0; it < ntype; ++it) | ||
{ | ||
const int nlocal_it = atoms[it].nw * atoms[it].na; | ||
if (para.inp.nspin != 4) | ||
{ | ||
GlobalV::NLOCAL += nlocal_it; | ||
} | ||
else | ||
{ | ||
GlobalV::NLOCAL += nlocal_it * 2; // zhengdy-soc | ||
} | ||
} | ||
} | ||
|
||
// calculate the total number of electrons | ||
cal_nelec(atoms, ntype, GlobalV::nelec); | ||
|
||
// autoset and check GlobalV::NBANDS | ||
std::vector<double> nelec_spin(2, 0.0); | ||
if (para.inp.nspin == 2) | ||
{ | ||
nelec_spin[0] = (GlobalV::nelec + GlobalV::nupdown) / 2.0; | ||
nelec_spin[1] = (GlobalV::nelec - GlobalV::nupdown) / 2.0; | ||
} | ||
cal_nbands(GlobalV::nelec, GlobalV::NLOCAL, nelec_spin, GlobalV::NBANDS); | ||
|
||
return; | ||
} | ||
}; | ||
#endif |
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