cal_ldos.h

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#ifndef CAL_LDOS_H
#define CAL_LDOS_H
 
#include "source_estate/elecstate_lcao.h"
#include "source_estate/elecstate_pw.h"
 
#include "source_estate/fp_energy.h" // eferm
#include "source_estate/module_charge/charge.h" // chr
#include "source_lcao/setup_dm.h" // Setup_DM
#include "source_cell/klist.h" // K_Vectors
#include "source_base/matrix.h" // matrix
 
namespace ModuleIO
{
template <typename T>
class Cal_ldos
{
  public:
    Cal_ldos(){};
    ~Cal_ldos(){};
 
    static void cal_ldos_lcao(
        const elecstate::Efermi &eferm, // mohan add 2025-11-02
        const Charge &chr, // mohan add add 2025-11-02
        const LCAO_domain::Setup_DM<T> &dmat, // mohan add 2025-11-02 
        const K_Vectors &kv, // k points, mohan add 2025-11-02
        const ModuleBase::matrix &ekb, // mohan add 2025-11-02
        const ModuleBase::matrix &wg, // mohan add 2025-11-02
        const psi::Psi<T>& psi,
        const Parallel_Grid& pgrid,
        const UnitCell& ucell);
 
}; // namespace Cal_ldos
 
void cal_ldos_pw(const elecstate::ElecStatePW<std::complex<double>>* pelec,
                 const psi::Psi<std::complex<double>>& psi,
                 const Parallel_Grid& pgrid,
                 const UnitCell& ucell);
 
void stm_mode_pw(const elecstate::ElecStatePW<std::complex<double>>* pelec,
                 const psi::Psi<std::complex<double>>& psi,
                 const Parallel_Grid& pgrid,
                 const UnitCell& ucell);
 
void ldos_mode_pw(const elecstate::ElecStatePW<std::complex<double>>* pelec,
                  const psi::Psi<std::complex<double>>& psi,
                  const Parallel_Grid& pgrid,
                  const UnitCell& ucell);
 
/*
 * @brief Get grid points and shifts for interpolation.
 *
 * @param start The starting point of the line.
 * @param end The ending point of the line.
 * @param npoints The number of points in the line.
 * @param nx The dimension of 3D grids in the x direction.
 * @param ny The dimension of 3D grids in the y direction.
 * @param nz The dimension of 3D grids in the z direction.
 * @param points The grid index that the points in the line are placed in.
 * @param shifts The shifts along three directions due to the points are not on the grid exactly.
 */
void get_grid_points(const std::vector<double>& start,
                     const std::vector<double>& end,
                     const int& npoints,
                     const int& nx,
                     const int& ny,
                     const int& nz,
                     std::vector<std::vector<int>>& points,
                     std::vector<std::vector<double>>& shifts);
 
/*
 * @brief Trilinear interpolation of data on a 3D grid.
 *
 * @param points The grid points for interpolation.
 * @param shifts The shifts for interpolation.
 * @param pgrid The parallel grid object.
 * @param data The data to be interpolated.
 * @param results The results of the interpolation.
 */
void trilinear_interpolate(const std::vector<std::vector<int>>& points,
                           const std::vector<std::vector<double>>& shifts,
                           const Parallel_Grid& pgrid,
                           const std::vector<double>& data,
                           std::vector<double>& results);
 
} // namespace ModuleIO
 
#endif // CAL_LDOS_H