deepks_vdrpre.h File Reference

#include "source_base/complexmatrix.h"
#include "source_base/intarray.h"
#include "source_base/matrix.h"
#include "source_base/timer.h"
#include "source_basis/module_ao/parallel_orbitals.h"
#include "source_basis/module_nao/two_center_integrator.h"
#include "source_cell/module_neighbor/sltk_grid_driver.h"
#include "source_lcao/module_hcontainer/hcontainer.h"
#include <torch/script.h>
#include <torch/torch.h>

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Namespaces
namespace	DeePKS_domain

Functions
void	DeePKS_domain::prepare_phialpha_r (const int nlocal, const int lmaxd, const int inlmax, const int nat, const int R_size, const std::vector< hamilt::HContainer< double > * > phialpha, const UnitCell &ucell, const LCAO_Orbitals &orb, const Parallel_Orbitals &pv, const Grid_Driver &GridD, torch::Tensor &phialpha_r_out)
void	DeePKS_domain::cal_vdr_precalc (const int nlocal, const int lmaxd, const int inlmax, const int nat, const int nks, const int R_size, const std::vector< int > &inl2l, const std::vector< ModuleBase::Vector3< double > > &kvec_d, const std::vector< hamilt::HContainer< double > * > phialpha, const std::vector< torch::Tensor > gevdm, const ModuleBase::IntArray *inl_index, const UnitCell &ucell, const LCAO_Orbitals &orb, const Parallel_Orbitals &pv, const Grid_Driver &GridD, torch::Tensor &vdr_precalc)
int	DeePKS_domain::mapping_R (int R)
template<typename T >
int	DeePKS_domain::get_R_size (const hamilt::HContainer< T > &hcontainer)