abacus-develop/source/source_hsolver/diago_params.cpp at develop · samomoyed/abacus-develop · GitHub

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#include "diago_params.h"

#include "diago_iter_assist.h"

namespace hsolver

{

template <typename T, typename Device>

void setup_diago_params_pw(const int istep,

const int iter,

const double ethr,

const Input_para& inp)

{

/// choose if psi should be diag in subspace

/// be careful that istep start from 0 and iter start from 1

DiagoIterAssist<T, Device>::need_subspace = ((istep == 0 || istep == 1) && iter == 1) ? false : true;

DiagoIterAssist<T, Device>::SCF_ITER = iter;

DiagoIterAssist<T, Device>::PW_DIAG_THR = ethr;

if (inp.calculation != "nscf")

{

DiagoIterAssist<T, Device>::PW_DIAG_NMAX = inp.pw_diag_nmax;

}

template <typename T, typename Device>

void setup_diago_params_sdft(const int istep,

const int iter,

const double ethr,

const Input_para& inp)

{

/// choose if psi should be diag in subspace

/// be careful that istep start from 0 and iter start from 1

if (istep == 0 && iter == 1 || inp.calculation == "nscf")

{

DiagoIterAssist<T, Device>::need_subspace = false;

}

else

{

DiagoIterAssist<T, Device>::need_subspace = true;

}

DiagoIterAssist<T, Device>::PW_DIAG_THR = ethr;

DiagoIterAssist<T, Device>::PW_DIAG_NMAX = inp.pw_diag_nmax;

}

/// Template instantiation for CPU

template void setup_diago_params_pw<std::complex<float>, base_device::DEVICE_CPU>(const int istep,

const int iter,

const double ethr,

const Input_para& inp);

template void setup_diago_params_pw<std::complex<double>, base_device::DEVICE_CPU>(const int istep,

const int iter,

const double ethr,

const Input_para& inp);

template void setup_diago_params_pw<double, base_device::DEVICE_CPU>(const int istep,

const int iter,

const double ethr,

const Input_para& inp);

/// Template instantiation for GPU

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

template void setup_diago_params_pw<std::complex<float>, base_device::DEVICE_GPU>(const int istep,

const int iter,

const double ethr,

const Input_para& inp);

template void setup_diago_params_pw<std::complex<double>, base_device::DEVICE_GPU>(const int istep,

const int iter,

const double ethr,

const Input_para& inp);

template void setup_diago_params_pw<double, base_device::DEVICE_GPU>(const int istep,

const int iter,

const double ethr,

const Input_para& inp);

#endif

/// Template instantiation for SDFT CPU

template void setup_diago_params_sdft<std::complex<float>, base_device::DEVICE_CPU>(const int istep,

const int iter,

const double ethr,

const Input_para& inp);

template void setup_diago_params_sdft<std::complex<double>, base_device::DEVICE_CPU>(const int istep,

const int iter,

const double ethr,

const Input_para& inp);

template void setup_diago_params_sdft<double, base_device::DEVICE_CPU>(const int istep,

const int iter,

const double ethr,

const Input_para& inp);

/// Template instantiation for SDFT GPU

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

template void setup_diago_params_sdft<std::complex<float>, base_device::DEVICE_GPU>(const int istep,

const int iter,

const double ethr,

const Input_para& inp);

template void setup_diago_params_sdft<std::complex<double>, base_device::DEVICE_GPU>(const int istep,

const int iter,

const double ethr,

const Input_para& inp);

template void setup_diago_params_sdft<double, base_device::DEVICE_GPU>(const int istep,

const int iter,

const double ethr,

const Input_para& inp);

#endif

} // namespace hsolver

abacus-develop/source/source_hsolver/diago_params.cpp at develop · samomoyed/abacus-develop · GitHub

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