diff --git a/source/module_hamilt_lcao/module_gint/gint.h b/source/module_hamilt_lcao/module_gint/gint.h index 08a35f9183..dc991de6b1 100644 --- a/source/module_hamilt_lcao/module_gint/gint.h +++ b/source/module_hamilt_lcao/module_gint/gint.h @@ -1,36 +1,39 @@ #ifndef GINT_INTERFACE #define GINT_INTERFACE -// This class provides a unified interface to the -// grid intergration operation used to calculate -// electron density, and the contribution of local potential -// to Hamiltonian and force/stress -// There are two derived classes of this class -// namely Gint_k and Gint_Gamma, which contains some -// specific operations for gamma point/multi-k calculations - #include "gint_tools.h" #include "module_cell/module_neighbor/sltk_grid_driver.h" #include "module_hamilt_lcao/module_gint/grid_technique.h" #include "module_hamilt_lcao/module_hcontainer/hcontainer.h" - #include +//---------------------------------------------------------- +//！This class provides a unified interface to the +//！grid intergration operation used to calculate +//！electron density, and the contribution of local +//！potential to Hamiltonian and force/stress. +//！There are two derived classes of this class +//! namely Gint_Gamma and Gint_k, which contain +//! specific operations for gamma point/multi-k calculations +//---------------------------------------------------------- + class Gint { public: ~Gint(); - /// move operator for the next ESolver to directly use its infomation + //! move operator for the next ESolver to directly use its infomation Gint& operator=(Gint&& rhs); hamilt::HContainer* get_hRGint() const { return hRGint; } + std::vector*> get_DMRGint() const { return DMRGint; } + int get_ncxyz() const { return ncxyz; } - // the unified interface to grid integration + //! the unified interface to grid integration void cal_gint(Gint_inout* inout); - // preparing FFT grid + //! preparing FFT grid void prep_grid(const Grid_Technique& gt, const int& nbx_in, const int& nby_in, @@ -79,66 +82,81 @@ class Gint { const std::vector &block_size, const std::vector &block_index, const ModuleBase::Array_Pool &cal_flag)>; + T_psir_func psir_func_1 = nullptr; T_psir_func psir_func_2 = nullptr; protected: - // variables related to FFT grid + + //! variables related to FFT grid int nbx; int nby; int nbz; int ncxyz; int nbz_start; - int bx, by, bz, bxyz; + int bx; + int by; + int bz; + int bxyz; int nbxx; - int ny, nplane, startz_current; // from rhopw + int ny; + int nplane; + int startz_current; // from rhopw - // in cal_gint_gpu.cpp + //! in cal_gint_gpu.cpp void gpu_vlocal_interface(Gint_inout* inout); void gpu_rho_interface(Gint_inout* inout); void gpu_force_interface(Gint_inout* inout); - // in cal_gint_cpu.cpp - + //! in cal_gint_cpu.cpp void gint_kernel_vlocal(Gint_inout* inout); - // calculate < phi_0 | vlocal | dphi_R > + //! calculate H_mu_nu(local)= void gint_kernel_dvlocal(Gint_inout* inout); + //! calculate vlocal in meta-GGA functionals void gint_kernel_vlocal_meta(Gint_inout* inout); + //! calculate charge density rho(r)=\int D_munu \phi_mu \phi_nu void gint_kernel_rho(Gint_inout* inout); + //! used in meta-GGA functional void gint_kernel_tau(Gint_inout* inout); + //! compute forces void gint_kernel_force(Gint_inout* inout); + //! compute forces related to meta-GGA functionals void gint_kernel_force_meta(Gint_inout* inout); + //! calculate local potential contribution to the Hamiltonian + //! na_grid: how many atoms on this (i,j,k) grid + //! block_iw: dim is [na_grid], index of wave function for each block + //! block_size: dim is [block_size], number of columns of a band + //! block_index: dim is [na_grid+1], total number of atomic orbitals + //! grid_index: index of grid group, for tracing iat + //! cal_flag: dim is [bxyz][na_grid], whether the atom-grid distance is larger than cutoff + //! psir_ylm: dim is [bxyz][LD_pool] + //! psir_vlbr3: dim is [bxyz][LD_pool] + //! hR: HContainer for storing the matrix elements + void cal_meshball_vlocal( - const int na_grid, // how many atoms on this (i,j,k) grid + const int na_grid, const int LD_pool, - const int* const block_iw, // block_iw[na_grid], index of wave - // functions for each block - const int* const - block_size, // block_size[na_grid], number of columns of a band - const int* const block_index, // block_index[na_grid+1], count total - // number of atomis orbitals - const int grid_index, // index of grid group, for tracing iat - const bool* const* const - cal_flag, // cal_flag[bxyz][na_grid], whether the atom-grid - // distance is larger than cutoff - const double* const* const psir_ylm, // psir_ylm[bxyz][LD_pool] - const double* const* const psir_vlbr3, // psir_vlbr3[bxyz][LD_pool] - hamilt::HContainer* hR); // HContainer for storing the matrix element. - - //------------------------------------------------------ - // in gint_fvl.cpp - //------------------------------------------------------ - // calculate vl contributuion to force & stress via grid integrals + const int* const block_iw, + const int* const block_size, + const int* const block_index, + const int grid_index, + const bool* const* const cal_flag, + const double* const* const psir_ylm, + const double* const* const psir_vlbr3, + hamilt::HContainer* hR); + + + //! in gint_fvl.cpp + //! calculate vl contributuion to force & stress via grid integrals void gint_kernel_force(const int na_grid, const int grid_index, const double delta_r, @@ -150,6 +168,9 @@ class Gint { ModuleBase::matrix* svl_dphi, const UnitCell& ucell); + //! in gint_fvl.cpp + //! calculate vl contributuion to force & stress via grid integrals + //! used in meta-GGA calculations void gint_kernel_force_meta(const int na_grid, const int grid_index, const double delta_r, @@ -162,31 +183,38 @@ class Gint { ModuleBase::matrix* svl_dphi, const UnitCell& ucell); + //! Use grid integrals to compute the atomic force contributions + //! na_grid: how many atoms on this (i,j,k) grid + //! block_size: dim is [na_grid], number of columns of a band + //! block_index: dim is [na_grid+1], total number of atomis orbitals + //! psir_vlbr3_DMR: dim is [bxyz][LD_pool] + //! dpsir_x: dim is [bxyz][LD_pool] + //! dpsir_y: dim is [bxyz][LD_pool] + //! dpsir_z: dim is [bxyz][LD_pool] void cal_meshball_force( const int grid_index, - const int na_grid, // how many atoms on this (i,j,k) grid - const int* const - block_size, // block_size[na_grid], number of columns of a band - const int* const block_index, // block_index[na_grid+1], count total - // number of atomis orbitals - const double* const* const psir_vlbr3_DMR, // psir_vlbr3[bxyz][LD_pool] + const int na_grid, + const int* const block_size, + const int* const block_index, + const double* const* const psir_vlbr3_DMR, const double* const* const dpsir_x, // psir_vlbr3[bxyz][LD_pool] const double* const* const dpsir_y, // psir_vlbr3[bxyz][LD_pool] const double* const* const dpsir_z, // psir_vlbr3[bxyz][LD_pool] ModuleBase::matrix* force); + //! Use grid integrals to compute the stress contributions + //! na_grid: how many atoms on this (i,j,k) grid + //! block_index: dim is [na_grid+1], total number of atomis orbitals void cal_meshball_stress( - const int na_grid, // how many atoms on this (i,j,k) grid - const int*const block_index, // block_index[na_grid+1], count total number of atomis orbitals + const int na_grid, + const int*const block_index, const double*const psir_vlbr3_DMR, const double*const dpsirr, ModuleBase::matrix *stress); - - //------------------------------------------------------ - // in gint_k_rho.cpp - //------------------------------------------------------ - // calculate the charge density & kinetic energy density (tau) via grid - // integrals + + //! Use grid integrals to compute charge density + //! in gint_k_rho.cpp + //! calculate the charge density & kinetic energy density (tau) via grid integrals void gint_kernel_rho(const int na_grid, const int grid_index, const double delta_r, @@ -195,6 +223,7 @@ class Gint { const UnitCell& ucell, Gint_inout* inout); + //! Use grid integrals to compute charge density in a meshball void cal_meshball_rho(const int na_grid, const int*const block_index, const int*const vindex, @@ -202,6 +231,8 @@ class Gint { const double*const*const psir_DMR, double*const rho); + //! Use grid integrals to compute kinetic energy density tau + //！in meta-GGA functional void gint_kernel_tau(const int na_grid, const int grid_index, const double delta_r, @@ -210,6 +241,8 @@ class Gint { Gint_inout* inout, const UnitCell& ucell); + //! Use grid integrals to compute kinetic energy density tau + //！in a meshball, used in meta-GGA functional calculations void cal_meshball_tau(const int na_grid, int* block_index, int* vindex, @@ -221,16 +254,22 @@ class Gint { double** dpsiz_dm, double* rho); - // save the < phi_0i | V | phi_Rj > in sparse H matrix. - hamilt::HContainer* hRGint - = nullptr; // stores Hamiltonian in sparse format - std::vector*> hRGint_tmp; // size of vec is 4, only used when nspin = 4 - hamilt::HContainer>* hRGintCd - = nullptr; // stores Hamiltonian in sparse format - std::vector*> - DMRGint; // stores DMR in sparse format - hamilt::HContainer* DMRGint_full - = nullptr; // tmp tools used in transfer_DM2DtoGrid + //! save the < phi_0i | V | phi_Rj > in sparse H matrix. + //! stores Hamiltonian in sparse format + hamilt::HContainer* hRGint = nullptr; + + //! size of vec is 4, only used when nspin = 4 + std::vector*> hRGint_tmp; + + //! stores Hamiltonian in sparse format + hamilt::HContainer>* hRGintCd = nullptr; + + //! stores DMR in sparse format + std::vector*> DMRGint; + + //! tmp tools used in transfer_DM2DtoGrid + hamilt::HContainer* DMRGint_full = nullptr; + std::vector> pvdpRx_reduced; std::vector> pvdpRy_reduced; std::vector> pvdpRz_reduced;