deepks_pdm.h File Reference

#include "source_base/complexmatrix.h"
#include "source_base/matrix.h"
#include "source_base/timer.h"
#include "source_basis/module_ao/parallel_orbitals.h"
#include "source_estate/module_dm/density_matrix.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::read_pdm (bool read_pdm_file, bool is_equiv, bool &init_pdm, const int nat, const int inlmax, const int lmaxd, const std::vector< int > &inl2l, const Numerical_Orbital &alpha, std::vector< torch::Tensor > &pdm)
template<typename TK >
void	DeePKS_domain::update_dmr (const std::vector< ModuleBase::Vector3< double > > &kvec_d, const std::vector< std::vector< TK > > &dmk, const UnitCell &ucell, const LCAO_Orbitals &orb, const Parallel_Orbitals &pv, const Grid_Driver &GridD, hamilt::HContainer< double > *dmr_deepks)
template<typename TK >
void	DeePKS_domain::cal_pdm (bool &init_pdm, const int inlmax, const int lmaxd, const std::vector< int > &inl2l, const ModuleBase::IntArray *inl_index, const std::vector< ModuleBase::Vector3< double > > &kvec_d, const hamilt::HContainer< double > *dmr, const std::vector< hamilt::HContainer< double > * > phialpha, const UnitCell &ucell, const LCAO_Orbitals &orb, const Grid_Driver &GridD, const Parallel_Orbitals &pv, std::vector< torch::Tensor > &pdm)
void	DeePKS_domain::check_pdm (const int inlmax, const std::vector< int > &inl2l, const std::vector< torch::Tensor > &pdm)