hsolver_pw_sup.h

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#include "source_basis/module_pw/pw_basis_k.h"
 
namespace ModulePW {
 
PW_Basis::PW_Basis(){};
PW_Basis::~PW_Basis(){};
void PW_Basis::initgrids(
    const double lat0_in, // unit length (unit in bohr)
    const ModuleBase::Matrix3
        latvec_in,        // Unitcell lattice vectors (unit in lat0)
    const double gridecut // unit in Ry, ecut to set up grids
) {
    return;
}
 
void PW_Basis::initgrids(
    const double lat0_in,
    const ModuleBase::Matrix3 latvec_in, // Unitcell lattice vectors
    const int nx_in,
    int ny_in,
    int nz_in) {
    return;
}
 
void PW_Basis::distribute_r() { return; }
 
PW_Basis_K::PW_Basis_K() {
    this->nks = 1;
    this->npwk_max = 3;
    // used for update_precondition
    this->gk2 = new double[3];
    this->npwk = new int[1];
    this->npwk[0] = 3;
    this->tpiba2 = 1.0;
}
 
PW_Basis_K::~PW_Basis_K() {
    delete[] this->gk2;
    delete[] this->npwk;
}
 
double& PW_Basis_K::getgk2(const int ik, const int igl) const {
    this->gk2[igl] = (ik + igl) * 1.5;
    return this->gk2[igl];
}
 
 
} // namespace ModulePW
 
#include "source_hsolver/diago_cg.h"
#include "source_hsolver/diago_david.h"
#include "source_hsolver/diago_iter_assist.h"
 
 
namespace hsolver {
 
template <typename T, typename Device>
DiagoCG<T, Device>::DiagoCG(const std::string& basis_type,
                            const std::string& calculation) {
    basis_type_ = basis_type;
    calculation_ = calculation;
    this->one_ = new T(static_cast<T>(1.0));
    this->zero_ = new T(static_cast<T>(0.0));
    this->neg_one_ = new T(static_cast<T>(-1.0));
}
 
template <typename T, typename Device>
DiagoCG<T, Device>::DiagoCG(const std::string& basis_type,
                            const std::string& calculation,
                            const bool& need_subspace,
                            const SubspaceFunc& subspace_func,
                            const Real& pw_diag_thr,
                            const int& pw_diag_nmax,
                            const int& nproc_in_pool) {
    basis_type_ = basis_type;
    calculation_ = calculation;
    need_subspace_ = need_subspace;
    subspace_func_ = subspace_func;
    pw_diag_thr_ = pw_diag_thr;
    pw_diag_nmax_ = pw_diag_nmax;
    nproc_in_pool_ = nproc_in_pool;
    this->one_ = new T(static_cast<T>(1.0));
    this->zero_ = new T(static_cast<T>(0.0));
    this->neg_one_ = new T(static_cast<T>(-1.0));
}
 
template <typename T, typename Device>
DiagoCG<T, Device>::~DiagoCG() {
    delete this->one_;
    delete this->zero_;
    delete this->neg_one_;
}
 
template <typename T, typename Device>
void DiagoCG<T, Device>::diag(const Func& hpsi_func,
                              const Func& spsi_func,
                              ct::Tensor& psi,
                              ct::Tensor& eigen,
                              const std::vector<double>& ethr_band,
                              const ct::Tensor& prec) {
    auto n_bands = psi.shape().dim_size(0);
    auto n_basis = psi.shape().dim_size(1);
    auto psi_pack = psi.accessor<T, 2>();
    auto eigen_pack = eigen.accessor<Real, 1>();
    // do something
    for (int ib = 0; ib < n_bands; ib++) {
        eigen_pack[ib] = 0.0;
        for (int ig = 0; ig < n_basis; ig++) {
            psi_pack[ib][ig] += T(2.0, 0.0);
            eigen_pack[ib] += psi_pack[ib][ig].real();
        }
        eigen_pack[ib] /= n_basis;
    }
    DiagoIterAssist<T, Device>::avg_iter += 1.0;
    return;
}
 
template class DiagoCG<std::complex<float>, base_device::DEVICE_CPU>;
template class DiagoCG<std::complex<double>, base_device::DEVICE_CPU>;
 
template <typename T, typename Device>
DiagoDavid<T, Device>::DiagoDavid(const Real* precondition_in,
                                  const int nband_in,
                                  const int dim_in,
                                  const int david_ndim_in,
                                  const bool use_paw_in,
                                  const diag_comm_info& diag_comm_in)
    : nband(nband_in), dim(dim_in), nbase_x(david_ndim_in * nband_in), david_ndim(david_ndim_in), use_paw(use_paw_in), diag_comm(diag_comm_in) {
    this->device = base_device::get_device_type<Device>(this->ctx);
    this->precondition = precondition_in;
 
    test_david = 2;
    // 1: check which function is called and which step is executed
    // 2: check the eigenvalues of the result of each iteration
    // 3: check the eigenvalues and errors of the last result
    // default: no check
}
 
template <typename T, typename Device>
DiagoDavid<T, Device>::~DiagoDavid() {
    delmem_complex_op()(this->hpsi);
    delmem_complex_op()(this->spsi);
    delmem_complex_op()(this->hcc);
    delmem_complex_op()(this->vcc);
    delmem_complex_op()(this->lagrange_matrix);
    base_device::memory::delete_memory_op<Real, base_device::DEVICE_CPU>()(this->eigenvalue);
}
 
template <typename T, typename Device>
int DiagoDavid<T, Device>::diag(const std::function<void(T*, T*, const int, const int)>& hpsi_func,
                                const std::function<void(T*, T*, const int, const int)>& spsi_func,
                                const int ld_psi,
                                T* psi_in,
                                Real* eigenvalue_in,
                                const std::vector<double>& ethr_band,
                                const int david_maxiter,
                                const int ntry_max,
                                const int notconv_max) {
    // do nothing, we dont need it
    // do something
    // for (int ib = 0; ib < psi.get_nbands(); ib++) {
    //     eigenvalue_in[ib] = 0.0;
    //     for (int ig = 0; ig < psi.get_nbasis(); ig++) {
    //         psi(ib, ig) += T(1.0, 0.0);
    //         eigenvalue_in[ib] += psi(ib, ig).real();
    //     }
    //     eigenvalue_in[ib] /= psi.get_nbasis();
    // }
    // DiagoIterAssist<T, Device>::avg_iter += 1.0;
    return 1;
}
template class DiagoDavid<std::complex<float>, base_device::DEVICE_CPU>;
template class DiagoDavid<std::complex<double>, base_device::DEVICE_CPU>;
 
template class DiagoIterAssist<std::complex<float>, base_device::DEVICE_CPU>;
template class DiagoIterAssist<std::complex<double>, base_device::DEVICE_CPU>;
 
} // namespace hsolver