LCAO_domain.h

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#ifndef LCAO_DOMAIN_H
#define LCAO_DOMAIN_H
 
#include "source_base/global_function.h"
#include "source_base/vector3.h"
#include "source_basis/module_nao/two_center_bundle.h"
#include "source_cell/module_neighbor/sltk_grid_driver.h"
#include "source_lcao/LCAO_HS_arrays.hpp"
#include "source_lcao/force_stress_arrays.h"
#include "source_lcao/module_deepks/LCAO_deepks.h"
#include "source_basis/module_ao/parallel_orbitals.h"
 
namespace LCAO_domain
{
 
void init_basis_lcao(Parallel_Orbitals& pv,
                     const double& onsite_radius,
                     const double& lcao_ecut,
                     const double& lcao_dk,
                     const double& lcao_dr,
                     const double& lcao_rmax,
                     UnitCell& ucell,
                     TwoCenterBundle& two_center_bundle,
                     LCAO_Orbitals& orb);
 
void build_Nonlocal_mu_new(const Parallel_Orbitals& pv,
                           ForceStressArrays& fsr, // mohan 2024-06-16
                           double* HlocR,
                           const bool& calc_deri,
                           const UnitCell& ucell,
                           const LCAO_Orbitals& orb,
                           const TwoCenterIntegrator& intor_orb_beta,
                           const Grid_Driver* GridD);
 
void set_force(const Parallel_Orbitals& pv,
               const int& iw1_all,
               const int& iw2_all,
               const double& vx,
               const double& vy,
               const double& vz,
               const char& dtype,
               double* dsloc_x,
               double* dsloc_y,
               double* dsloc_z,
               double* dhloc_fixed_x,
               double* dhloc_fixed_y,
               double* dhloc_fixed_z);
 
void set_stress(const Parallel_Orbitals& pv,
                const int& iw1_all,
                const int& iw2_all,
                const double& vx,
                const double& vy,
                const double& vz,
                const char& dtype,
                const ModuleBase::Vector3<double>& dtau,
                double* dsloc_11,
                double* dsloc_12,
                double* dsloc_13,
                double* dsloc_22,
                double* dsloc_23,
                double* dsloc_33,
                double* dhloc_fixed_11,
                double* dhloc_fixed_12,
                double* dhloc_fixed_13,
                double* dhloc_fixed_22,
                double* dhloc_fixed_23,
                double* dhloc_fixed_33);
 
void single_overlap(const LCAO_Orbitals& orb,
                    const TwoCenterBundle& two_center_bundle,
                    const Parallel_Orbitals& pv,
                    const UnitCell& ucell,
                    const int nspin,
                    const bool cal_stress,
                    const int iw1_all,
                    const int iw2_all,
                    const int m1,
                    const int m2,
                    const char& dtype,
                    const int T1,
                    const int L1,
                    const int N1,
                    const int T2,
                    const int L2,
                    const int N2,
                    const ModuleBase::Vector3<double>& dtau,
                    const ModuleBase::Vector3<double>& tau1,
                    const ModuleBase::Vector3<double>& tau2,
                    const int npol,
                    const int jj,
                    const int jj0,
                    const int kk,
                    const int kk0,
                    int& nnr,       // output value
                    int& total_nnr, // output value
                    double* olm,    // output value
                    double* HSloc); // output value
 
void single_derivative(ForceStressArrays& fsr,
                       const LCAO_Orbitals& orb,
                       const TwoCenterBundle& two_center_bundle,
                       const Parallel_Orbitals& pv,
                       const UnitCell& ucell,
                       const int nspin,
                       const bool cal_stress,
                       const int iw1_all,
                       const int iw2_all,
                       const int m1,
                       const int m2,
                       const char& dtype,
                       const int T1,
                       const int L1,
                       const int N1,
                       const int T2,
                       const int L2,
                       const int N2,
                       const ModuleBase::Vector3<double>& dtau,
                       const ModuleBase::Vector3<double>& tau1,
                       const ModuleBase::Vector3<double>& tau2,
                       const int npol,
                       const int jj,
                       const int jj0,
                       const int kk,
                       const int kk0,
                       int& nnr,       // output value
                       int& total_nnr, // output value
                       double* olm);   // output value
 
void build_ST_new(ForceStressArrays& fsr,
                  const char& dtype,
                  const bool& cal_deri,
                  const bool& cal_stress,
                  const UnitCell& ucell,
                  const LCAO_Orbitals& orb,
                  const Parallel_Orbitals& pv,
                  const TwoCenterBundle& two_center_bundle,
                  const Grid_Driver* GridD,
                  double* SHlocR,
                  bool cal_syns = false,
                  double dmax = 0.0);
 
void zeros_HSR(const char& mtype, LCAO_HS_Arrays& HS_arrays);
 
#ifdef __MLALGO
template <typename T>
void DeePKS_init(const UnitCell& ucell,
                 Parallel_Orbitals& pv,
                 const int& nks,
                 const LCAO_Orbitals& orb,
                 LCAO_Deepks<T>& ld,
                 std::ofstream& ofs);
#endif
 
template <typename T>
void set_mat2d(const int& global_ir, const int& global_ic, const T& v, const Parallel_Orbitals& pv, T* mat);
 
} // namespace LCAO_domain
 
#endif