operator.h

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#ifndef OPERATOR_H
#define OPERATOR_H
 
#include "source_psi/psi.h"
 
#include <complex>
 
namespace hamilt
{
 
enum class calculation_type
{
    no,
    pw_ekinetic,
    pw_nonlocal,
    pw_veff,
    pw_meta,
    pw_onsite,
    pw_exx,
    lcao_overlap,
    lcao_fixed,
    lcao_gint,
    lcao_deepks,
    lcao_exx,
    lcao_dftu,
    lcao_sc_lambda,
    lcao_tddft_periodic,
};
 
// Basic class for operator module,
// it is designed for "O|psi>" and "<psi|O|psi>"
// Operator "O" might have several different types, which should be calculated one by one.
// In basic class , function add() is designed for combine all operators together with a chain.
template <typename T, typename Device = base_device::DEVICE_CPU>
class Operator
{
  public:
    Operator();
    virtual ~Operator();
 
    // this is the core function for Operator
    //  do H|psi> from input |psi> ,
    typedef std::tuple<const psi::Psi<T, Device>*, const psi::Range, T*> hpsi_info;
 
    virtual hpsi_info hPsi(hpsi_info& input) const;
 
    virtual void init(const int ik_in);
 
    virtual void add(Operator* next);
 
    virtual int get_ik() const
    {
        return this->ik;
    }
 
    virtual void act(const int nbands,
                     const int nbasis,
                     const int npol,
                     const T* tmpsi_in,
                     T* tmhpsi,
                     const int ngk_ik = 0,
                     const bool is_first_node = false) const {};
 
    // virtual void act(const psi::Psi<T, Device>& psi_in, psi::Psi<T, Device>& psi_out) const {};
    virtual void act(const psi::Psi<T, Device>& psi_in, 
            psi::Psi<T, Device>& psi_out, 
            const int nbands) const {};
 
    // virtual psi::Psi<T> act(const psi::Psi<T,Device>& psi_in) const { return psi_in; };
 
    Operator* next_op = nullptr;
 
    int get_act_type() const
    {
        return this->act_type;
    }
 
    calculation_type get_cal_type() const
    {
        return this->cal_type;
    }
 
  protected:
    int ik = 0;
    int act_type = 1; 
 
    mutable bool in_place = false;
 
    // calculation type, only different type can be in main chain table
    enum calculation_type cal_type;
    Operator* next_sub_op = nullptr;
    bool is_first_node = true;
 
    // if this Operator is first node in chain table, hpsi would not be empty
    mutable psi::Psi<T, Device>* hpsi = nullptr;
 
    /*This function would analyze hpsi_info and choose how to arrange hpsi storage
    In hpsi_info, if the third parameter hpsi_pointer is set, which indicates memory of hpsi is arranged by developer;
    if hpsi_pointer is not set(nullptr), which indicates memory of hpsi is arranged by Operator, this case is rare.
    two cases would occurred:
    1. hpsi_pointer != nullptr && psi_pointer == hpsi_pointer , psi would be replaced by hpsi, hpsi need a temporary
    memory
    2. hpsi_pointer != nullptr && psi_pointer != hpsi_pointer , this is the commonly case
    */
    T* get_hpsi(const hpsi_info& info) const;
 
    Device* ctx = {};
    using set_memory_op = base_device::memory::set_memory_op<T, Device>;
};
 
} // end namespace hamilt
 
#endif