gint_atom.h

Go to the documentation of this file.

#pragma once
 
#include "source_cell/atom_spec.h"
#include "source_basis/module_ao/ORB_atomic.h"
#include "gint_type.h"
 
namespace ModuleGint
{
 
class GintAtom
{
    public:
 
        // Atom::set_index() stores orbitals in contiguous (L, N, m) blocks,
        // so the spherical-harmonic index increases monotonically inside a block.
        struct RadialBlock
        {
            int begin_iw = 0;
            int size = 0;
            int ylm_begin = 0;
            const double* psi_uniform = nullptr;
            const double* dpsi_uniform = nullptr;
        };
 
        // constructor
        GintAtom(
            const Atom* atom,
            int it, int ia, int iat,
            Vec3i biggrid_idx,
            Vec3i unitcell_idx,
            Vec3d tau_in_biggrid,
            const Numerical_Orbital* orb,
            const UnitCell* ucell);
 
        // getter functions
        const Atom* get_atom() const { return atom_; }
        int get_ia() const { return ia_; }
        int get_iat() const { return iat_; }
        int get_start_iw() const { return ucell_->itiaiw2iwt(it_, ia_, 0); }  // get the start index of global atomic orbitals
        const Vec3i& get_bgrid_idx() const { return biggrid_idx_; }
        const Vec3i& get_unitcell_idx() const { return unitcell_idx_; }
        const Vec3i& get_R() const { return unitcell_idx_; }
        const Vec3d& get_tau_in_bgrid() const { return tau_in_biggrid_; }
        const Numerical_Orbital* get_orb() const { return orb_; }
 
        int get_nw() const { return atom_->nw; }
        double get_rcut() const { return orb_->getRcut(); }
        
        template <typename T>
        void set_phi(const std::vector<Vec3d>& coords, const int stride, T* phi) const;
 
        template <typename T>
        void set_phi_dphi(
            const std::vector<Vec3d>& coords, const int stride,
            T* phi, T* dphi_x, T* dphi_y, T* dphi_z) const;
 
        template <typename T>
        void set_ddphi(
            const std::vector<Vec3d>& coords, const int stride,
            T* ddphi_xx, T* ddphi_xy, T* ddphi_xz,
            T* ddphi_yy, T* ddphi_yz, T* ddphi_zz) const;
 
    private:
        // the atom object
        const Atom* atom_ = nullptr;
        
        // the global index of the atom type
        int it_;
 
        // the global index of the atom among the same type of atoms
        int ia_;
 
        // the global index of the atom
        int iat_;
        
        // the index of big grid which contains this atom
        Vec3i biggrid_idx_;
 
        // the index of the unitcell which contains this atom
        Vec3i unitcell_idx_;
 
        // the relative Cartesian coordinates of this atom
        // with respect to the big grid that contains it
        Vec3d tau_in_biggrid_;
 
        // the numerical orbitals of this atom
        const Numerical_Orbital* orb_ = nullptr;
 
        const UnitCell* ucell_ = nullptr;
        
        std::vector<const double*> p_psi_uniform_;
        std::vector<const double*> p_dpsi_uniform_;
        std::vector<const double*> p_ddpsi_uniform_;
        std::vector<RadialBlock> radial_blocks_;
};
 
} // namespace ModuleGint