force_op.h

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#ifndef W_ABACUS_DEVELOP_ABACUS_DEVELOP_SOURCE_source_pw_HAMILT_PWDFT_KERNELS_FORCE_OP_H
#define W_ABACUS_DEVELOP_ABACUS_DEVELOP_SOURCE_source_pw_HAMILT_PWDFT_KERNELS_FORCE_OP_H
#include "source_io/module_parameter/parameter.h"
 
#include "source_psi/psi.h"
 
#include <complex>
 
namespace hamilt
{
 
template <typename FPTYPE, typename Device>
struct cal_vkb1_nl_op
{
    void operator()(const Device* ctx,
                    const int& nkb,
                    const int& npwx,
                    const int& vkb_nc,
                    const int& nbasis,
                    const int& ipol,
                    const std::complex<FPTYPE>& NEG_IMAG_UNIT,
                    const std::complex<FPTYPE>* vkb,
                    const FPTYPE* gcar,
                    std::complex<FPTYPE>* vkb1);
};
 
template <typename FPTYPE, typename Device>
struct cal_force_nl_op
{
    void operator()(const base_device::DEVICE_CPU* ctx,
                    const bool& nondiagonal,
                    const int& nbands_occ,
                    const int& ntype,
                    const int& spin,
                    const int& deeq_2,
                    const int& deeq_3,
                    const int& deeq_4,
                    const int& forcenl_nc,
                    const int& nbands,
                    const int& nkb,
                    const int* atom_nh,
                    const int* atom_na,
                    const FPTYPE& tpiba,
                    const FPTYPE* d_wg,
                    const bool& occ,
                    const FPTYPE* d_ekb,
                    const FPTYPE* qq_nt,
                    const FPTYPE* deeq,
                    const std::complex<FPTYPE>* becp,
                    const std::complex<FPTYPE>* dbecp,
                    FPTYPE* force);
    // interface for nspin=4 only
    void operator()(const base_device::DEVICE_CPU* ctx,
                    const int& nbands_occ,
                    const int& ntype,
                    const int& deeq_2,
                    const int& deeq_3,
                    const int& deeq_4,
                    const int& forcenl_nc,
                    const int& nbands,
                    const int& nkb,
                    const int* atom_nh,
                    const int* atom_na,
                    const FPTYPE& tpiba,
                    const FPTYPE* d_wg,
                    const bool& occ,
                    const FPTYPE* d_ekb,
                    const FPTYPE* qq_nt,
                    const std::complex<FPTYPE>* deeq_nc,
                    const std::complex<FPTYPE>* becp,
                    const std::complex<FPTYPE>* dbecp,
                    FPTYPE* force);
    void operator()(const base_device::DEVICE_CPU* ctx,
                    const int& nbands_occ,
                    const int& wg_nc,
                    const int& ntype,
                    const int& forcenl_nc,
                    const int& nbands,
                    const int& ik,
                    const int& nkb,
                    const int* atom_nh,
                    const int* atom_na,
                    const FPTYPE& tpiba,
                    const FPTYPE* d_wg,
                    const std::complex<FPTYPE>* vu,
                    const int* orbital_corr,
                    const std::complex<FPTYPE>* becp,
                    const std::complex<FPTYPE>* dbecp,
                    FPTYPE* force);
    void operator()(const base_device::DEVICE_CPU* ctx,
                    const int& nbands_occ,
                    const int& wg_nc,
                    const int& ntype,
                    const int& forcenl_nc,
                    const int& nbands,
                    const int& ik,
                    const int& nkb,
                    const int* atom_nh,
                    const int* atom_na,
                    const FPTYPE& tpiba,
                    const FPTYPE* d_wg,
                    const FPTYPE* lambda,
                    const std::complex<FPTYPE>* becp,
                    const std::complex<FPTYPE>* dbecp,
                    FPTYPE* force);
};
 
template <typename FPTYPE, typename Device>
struct cal_force_loc_op{
    void operator()(
        const int nat,
        const int npw,
        const FPTYPE tpiba_omega,
        const int* iat2it,
        const int* ig2igg,
        const FPTYPE* gcar,
        const FPTYPE* tau,
        const std::complex<FPTYPE>* aux,
        const FPTYPE* vloc,
        const int vloc_nr,
        FPTYPE* forcelc) {};
};
 
template <typename FPTYPE, typename Device>
struct cal_force_ew_op{
    void operator()(
        const int nat,
        const int npw,
        const int ig_gge0,
        const int* iat2it,
        const FPTYPE* gcar,
        const FPTYPE* tau,
        const FPTYPE* it_fact,
        const std::complex<FPTYPE>* aux,
        FPTYPE* forceion
    ) {};
};
#if __CUDA || __UT_USE_CUDA || __ROCM || __UT_USE_ROCM
template <typename FPTYPE>
struct cal_vkb1_nl_op<FPTYPE, base_device::DEVICE_GPU>
{
    void operator()(const base_device::DEVICE_GPU* ctx,
                    const int& nkb,
                    const int& npwx,
                    const int& vkb_nc,
                    const int& nbasis,
                    const int& ipol,
                    const std::complex<FPTYPE>& NEG_IMAG_UNIT,
                    const std::complex<FPTYPE>* vkb,
                    const FPTYPE* gcar,
                    std::complex<FPTYPE>* vkb1);
};
 
template <typename FPTYPE>
struct cal_force_nl_op<FPTYPE, base_device::DEVICE_GPU>
{
    void operator()(const base_device::DEVICE_GPU* ctx,
                    const bool& nondiagonal,
                    const int& nbands_occ,
                    const int& ntype,
                    const int& spin,
                    const int& deeq_2,
                    const int& deeq_3,
                    const int& deeq_4,
                    const int& forcenl_nc,
                    const int& nbands,
                    const int& nkb,
                    const int* atom_nh,
                    const int* atom_na,
                    const FPTYPE& tpiba,
                    const FPTYPE* d_wg,
                    const bool& occ,
                    const FPTYPE* d_ekb,
                    const FPTYPE* qq_nt,
                    const FPTYPE* deeq,
                    const std::complex<FPTYPE>* becp,
                    const std::complex<FPTYPE>* dbecp,
                    FPTYPE* force);
    // interface for nspin=4 only
    void operator()(const base_device::DEVICE_GPU* ctx,
                    const int& nbands_occ,
                    const int& ntype,
                    const int& deeq_2,
                    const int& deeq_3,
                    const int& deeq_4,
                    const int& forcenl_nc,
                    const int& nbands,
                    const int& nkb,
                    const int* atom_nh,
                    const int* atom_na,
                    const FPTYPE& tpiba,
                    const FPTYPE* d_wg,
                    const bool& occ,
                    const FPTYPE* d_ekb,
                    const FPTYPE* qq_nt,
                    const std::complex<FPTYPE>* deeq_nc,
                    const std::complex<FPTYPE>* becp,
                    const std::complex<FPTYPE>* dbecp,
                    FPTYPE* force);
    void operator()(const base_device::DEVICE_GPU* ctx,
                    const int& nbands_occ,
                    const int& wg_nc,
                    const int& ntype,
                    const int& forcenl_nc,
                    const int& nbands,
                    const int& ik,
                    const int& nkb,
                    const int* atom_nh,
                    const int* atom_na,
                    const FPTYPE& tpiba,
                    const FPTYPE* d_wg,
                    const std::complex<FPTYPE>* vu,
                    const int* orbital_corr,
                    const std::complex<FPTYPE>* becp,
                    const std::complex<FPTYPE>* dbecp,
                    FPTYPE* force);
    void operator()(const base_device::DEVICE_GPU* ctx,
                    const int& nbands_occ,
                    const int& wg_nc,
                    const int& ntype,
                    const int& forcenl_nc,
                    const int& nbands,
                    const int& ik,
                    const int& nkb,
                    const int* atom_nh,
                    const int* atom_na,
                    const FPTYPE& tpiba,
                    const FPTYPE* d_wg,
                    const FPTYPE* lambda,
                    const std::complex<FPTYPE>* becp,
                    const std::complex<FPTYPE>* dbecp,
                    FPTYPE* force);
};
 
template <typename FPTYPE>
void revertVkbValues(const int* gcar_zero_ptrs,
                     std::complex<FPTYPE>* vkb_ptr,
                     const std::complex<FPTYPE>* vkb_save_ptr,
                     int nkb,
                     int gcar_zero_counts,
                     int npw,
                     int ipol,
                     int npwx,
                     const std::complex<FPTYPE> coeff);
 
template <typename FPTYPE>
void saveVkbValues(const int* gcar_zero_ptrs,
                   const std::complex<FPTYPE>* vkb_ptr,
                   std::complex<FPTYPE>* vkb_save_ptr,
                   int nkb,
                   int gcar_zero_counts,
                   int npw,
                   int ipol,
                   int npwx);
 
template <typename FPTYPE>
struct cal_force_loc_op<FPTYPE, base_device::DEVICE_GPU>{
    void operator()(
        const int nat,
        const int npw,
        const FPTYPE tpiba_omega,
        const int* iat2it,
        const int* ig2igg,
        const FPTYPE* gcar,
        const FPTYPE* tau,
        const std::complex<FPTYPE>* aux,
        const FPTYPE* vloc,
        const int vloc_nr,
        FPTYPE* forcelc);
};
 
template <typename FPTYPE>
struct cal_force_ew_op<FPTYPE, base_device::DEVICE_GPU>{
    void operator()(
        const int nat,
        const int npw,
        const int ig_gge0,
        const int* iat2it,
        const FPTYPE* gcar,
        const FPTYPE* tau,
        const FPTYPE* it_fact,
        const std::complex<FPTYPE>* aux,
        FPTYPE* forceion
    );
};
#endif // __CUDA || __UT_USE_CUDA || __ROCM || __UT_USE_ROCM
} // namespace hamilt
#endif // W_ABACUS_DEVELOP_ABACUS_DEVELOP_SOURCE_source_pw_HAMILT_PWDFT_KERNELS_FORCE_OP_H