elecstate_pw.h

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#ifndef ELECSTATEPW_H
#define ELECSTATEPW_H
 
#include <source_base/macros.h>
 
#include "elecstate.h"
#include "source_basis/module_pw/pw_basis_k.h"
#include "source_estate/kernels/elecstate_op.h"
#include "source_pw/module_pwdft/kernels/meta_op.h"
#include "source_base/kernels/math_kernel_op.h"
 
class pseudopot_cell_vnl;
 
namespace elecstate
{
 
template <typename T, typename Device = base_device::DEVICE_CPU>
class ElecStatePW : public ElecState
{
  private:
    using Real = typename GetTypeReal<T>::type;
 
  public:
    ElecStatePW(ModulePW::PW_Basis_K* wfc_basis_in,
                Charge* chr_in,
                K_Vectors* pkv_in,
                UnitCell* ucell_in,
                pseudopot_cell_vnl* ppcell_in,
                ModulePW::PW_Basis* rhopw_in,
                ModulePW::PW_Basis_Big* bigpw_in);
 
    ~ElecStatePW();
 
    virtual void psiToRho(const psi::Psi<T, Device>& psi);
 
    virtual void cal_tau(const psi::Psi<T, Device>& psi);
 
    void cal_becsum(const psi::Psi<T, Device>& psi);
 
    Real* becsum = nullptr;
 
    void init_rho_data();
    Real** rho = nullptr;   // [Device] [spin][nrxx] rho
    T** rhog = nullptr;     // [Device] [spin][nrxx] rhog
    Real** kin_r = nullptr; // [Device] [spin][nrxx] kin_r
 
    ModulePW::PW_Basis_K* basis = nullptr;
 
  protected:
 
    ModulePW::PW_Basis* rhopw_smooth = nullptr;
 
    UnitCell* ucell = nullptr;
 
    const pseudopot_cell_vnl* ppcell = nullptr;
 
    void updateRhoK(const psi::Psi<T, Device>& psi); // override;
    
    void parallelK();
    
    void rhoBandK(const psi::Psi<T, Device>& psi);
 
    void add_usrho(const psi::Psi<T, Device>& psi);
 
    void addusdens_g(const Real* becsum, T** rhog);
 
    Device * ctx = {};
 
    bool init_rho = false;
 
    mutable T* vkb = nullptr;
 
    Real* rho_data = nullptr;
    T* rhog_data = nullptr;
    Real* kin_r_data = nullptr;
    T* wfcr = nullptr; 
    T* wfcr_another_spin = nullptr;
 
  private:
    using meta_op = hamilt::meta_pw_op<Real, Device>;
    using elecstate_pw_op = elecstate::elecstate_pw_op<Real, Device>;
 
    using setmem_var_op = base_device::memory::set_memory_op<Real, Device>;
    using resmem_var_op = base_device::memory::resize_memory_op<Real, Device>;
    using delmem_var_op = base_device::memory::delete_memory_op<Real, Device>;
    using castmem_var_d2h_op = base_device::memory::cast_memory_op<double, Real, base_device::DEVICE_CPU, Device>;
 
    using setmem_complex_op = base_device::memory::set_memory_op<T, Device>;
    using resmem_complex_op = base_device::memory::resize_memory_op<T, Device>;
    using delmem_complex_op = base_device::memory::delete_memory_op<T, Device>;
 
    using gemv_op = ModuleBase::gemv_op<T, Device>;
    using gemm_op = ModuleBase::gemm_op<T, Device>;
};
 
} // namespace elecstate
 
#endif