deepks_vdpre.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
template<typename TK >
void	DeePKS_domain::cal_v_delta_precalc (const int nlocal, const int lmaxd, const int inlmax, const int nat, const int nks, 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 &v_delta_precalc)
	cal_v_delta_precalc : v_delta_precalc is used for training with v_delta label,
template<typename TK >
void	DeePKS_domain::prepare_phialpha (const int nlocal, const int lmaxd, const int inlmax, const int nat, const int nks, const std::vector< ModuleBase::Vector3< double > > &kvec_d, 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_out)
void	DeePKS_domain::prepare_gevdm (const int nat, const int lmaxd, const int inlmax, const LCAO_Orbitals &orb, const std::vector< torch::Tensor > &gevdm_in, torch::Tensor &gevdm_out)