ABACUS develop
Atomic-orbital Based Ab-initio Computation at UStc
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Functions
deepks_fpre.cpp File Reference
#include "deepks_fpre.h"
#include "deepks_iterate.h"
#include "source_base/constants.h"
#include "source_base/libm/libm.h"
#include "source_base/parallel_reduce.h"
#include "source_base/timer.h"
#include "source_base/vector3.h"
#include "source_lcao/module_hcontainer/atom_pair.h"
#include "source_io/module_parameter/parameter.h"
Include dependency graph for deepks_fpre.cpp:

Functions

template void DeePKS_domain::cal_gdmx< std::complex< double > > (const int lmaxd, const int inlmax, const int nks, const std::vector< ModuleBase::Vector3< double > > &kvec_d, std::vector< hamilt::HContainer< double > * > phialpha, const ModuleBase::IntArray *inl_index, const hamilt::HContainer< double > *dmr, const UnitCell &ucell, const LCAO_Orbitals &orb, const Parallel_Orbitals &pv, const Grid_Driver &GridD, torch::Tensor &gdmx)
 

Function Documentation

◆ DeePKS_domain::cal_gdmx< std::complex< double > >()

template void DeePKS_domain::cal_gdmx< std::complex< double > > ( const int  lmaxd,
const int  inlmax,
const int  nks,
const std::vector< ModuleBase::Vector3< double > > &  kvec_d,
std::vector< hamilt::HContainer< double > * >  phialpha,
const ModuleBase::IntArray inl_index,
const hamilt::HContainer< double > *  dmr,
const UnitCell ucell,
const LCAO_Orbitals orb,
const Parallel_Orbitals pv,
const Grid_Driver GridD,
torch::Tensor &  gdmx 
)