ABACUS develop
Atomic-orbital Based Ab-initio Computation at UStc
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Functions
deepks_orbpre.cpp File Reference
#include "deepks_orbpre.h"
#include "LCAO_deepks_io.h"
#include "source_base/module_external/blas_connector.h"
#include "source_base/constants.h"
#include "source_base/libm/libm.h"
#include "source_base/parallel_reduce.h"
#include "source_lcao/module_hcontainer/atom_pair.h"
#include "source_io/module_parameter/parameter.h"
Include dependency graph for deepks_orbpre.cpp:

Functions

template void DeePKS_domain::cal_orbital_precalc< double, ModuleBase::matrix > (const std::vector< ModuleBase::matrix > &dm_hl, 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 &orbital_precalc)
 

Function Documentation

◆ DeePKS_domain::cal_orbital_precalc< double, ModuleBase::matrix >()

template void DeePKS_domain::cal_orbital_precalc< double, ModuleBase::matrix > ( const std::vector< ModuleBase::matrix > &  dm_hl,
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 &  orbital_precalc 
)