velocity_pw.h

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#ifndef VELOCITY_PW_H
#define VELOCITY_PW_H
#include "operator_pw.h"
#include "source_cell/unitcell.h"
#include "source_pw/module_pwdft/VNL_in_pw.h"
#include "source_basis/module_pw/pw_basis_k.h"
namespace hamilt
{
 
//velocity operator mv = im/\hbar * [H,r] =  p + im/\hbar [V_NL, r] 
template <typename FPTYPE, typename Device = base_device::DEVICE_CPU>
class Velocity
{
    public:
    Velocity(
        const ModulePW::PW_Basis_K* wfcpw_in,
        const int* isk_in,
        pseudopot_cell_vnl* ppcell_in,
        const UnitCell* ucell_in,
        const bool nonlocal_in = true
    );
 
    ~Velocity();
 
    void init(const int ik_in);
 
    void act(const psi::Psi<std::complex<FPTYPE>, Device>* psi_in,
             const int n_npwx,
             const std::complex<FPTYPE>* tmpsi_in,
             std::complex<FPTYPE>* tmvpsi,
             const bool add = false) const;
    
    bool nonlocal = true;
 
    private:
    const ModulePW::PW_Basis_K* wfcpw = nullptr;
 
    const int* isk = nullptr;
 
    pseudopot_cell_vnl* ppcell = nullptr;
 
    const UnitCell* ucell = nullptr;
 
    int ik=0;
 
    double tpiba=0.0;
  
  private:
    FPTYPE* gx_ = nullptr; 
    FPTYPE* gy_ = nullptr; 
    FPTYPE* gz_ = nullptr; 
    std::complex<FPTYPE>* vkb_ = nullptr;     
    std::complex<FPTYPE>* gradvkb_ = nullptr; 
    FPTYPE* deeq_ = nullptr;                  
    
    using Complex = std::complex<FPTYPE>;
    using resmem_var_op = base_device::memory::resize_memory_op<FPTYPE, Device>;
    using delmem_var_op = base_device::memory::delete_memory_op<FPTYPE, Device>;
    using syncmem_var_h2d_op = base_device::memory::synchronize_memory_op<FPTYPE, Device, base_device::DEVICE_CPU>;
    using castmem_var_h2d_op = base_device::memory::cast_memory_op<FPTYPE, double, Device, base_device::DEVICE_CPU>;
    using resmem_complex_op = base_device::memory::resize_memory_op<std::complex<FPTYPE>, Device>;
    using setmem_complex_op = base_device::memory::set_memory_op<std::complex<FPTYPE>, Device>;
    using delmem_complex_op = base_device::memory::delete_memory_op<std::complex<FPTYPE>, Device>;
    using castmem_complex_h2d_op = base_device::memory::cast_memory_op<std::complex<FPTYPE>, std::complex<double>, Device, base_device::DEVICE_CPU>;
    using syncmem_complex_d2h_op = base_device::memory::synchronize_memory_op<std::complex<FPTYPE>, base_device::DEVICE_CPU, Device>;
    using syncmem_complex_h2d_op = base_device::memory::synchronize_memory_op<std::complex<FPTYPE>, Device, base_device::DEVICE_CPU>;
};
}
#endif