abacus-develop/source/source_esolver/pw_others.cpp at develop · deepmodeling/abacus-develop · GitHub

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#include "esolver_ks_pw.h"

#include "source_base/formatter.h"

#include "source_base/module_device/device.h"

#include "source_io/module_bessel/numerical_descriptor.h"

// mohan add 2025-03-06

#include "source_io/module_output/cal_test.h"

namespace ModuleESolver

{

template <typename T, typename Device>

void ESolver_KS_PW<T, Device>::others(BaseCell& basecell, const int istep)

{

basecell.require_kind(BaseCell::Kind::unitcell, __FUNCTION__);

UnitCell& ucell = static_cast<UnitCell&>(basecell);

ModuleBase::TITLE("ESolver_KS_PW", "others");

const std::string cal_type = this->inp_->calculation;

if (cal_type == "test_memory")

{

Cal_Test::test_memory(ucell.nat,

ucell.ntype,

ucell.GGT,

this->pw_rho,

this->pw_wfc,

this->p_chgmix->get_mixing_mode(),

this->p_chgmix->get_mixing_ndim());

}

else if (cal_type == "gen_bessel")

{

Numerical_Descriptor nc;

nc.output_descriptor(ucell,

*(this->stp.psi_cpu),

this->inp_->bessel_descriptor_lmax,

this->inp_->bessel_descriptor_rcut,

this->inp_->bessel_descriptor_tolerence,

this->kv.get_nks());

ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "GENERATE DESCRIPTOR FOR DEEPKS");

}

else

{

ModuleBase::WARNING_QUIT("ESolver_KS_PW::others", "CALCULATION type not supported");

}

return;

}

template class ESolver_KS_PW<std::complex<float>, base_device::DEVICE_CPU>;

template class ESolver_KS_PW<std::complex<double>, base_device::DEVICE_CPU>;

#if ((defined __CUDA) || (defined __ROCM))

template class ESolver_KS_PW<std::complex<float>, base_device::DEVICE_GPU>;

template class ESolver_KS_PW<std::complex<double>, base_device::DEVICE_GPU>;

#endif

} // namespace ModuleESolver

abacus-develop/source/source_esolver/pw_others.cpp at develop · deepmodeling/abacus-develop · GitHub

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