ABACUS develop
Atomic-orbital Based Ab-initio Computation at UStc
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#include "deepks_vdpre.h"
#include "LCAO_deepks_io.h"
#include "deepks_iterate.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"
Functions | |
template void | DeePKS_domain::cal_v_delta_precalc< std::complex< double > > (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) |
template void | DeePKS_domain::prepare_phialpha< std::complex< double > > (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) |
template void DeePKS_domain::cal_v_delta_precalc< std::complex< double > > | ( | 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 | ||
) |
template void DeePKS_domain::prepare_phialpha< std::complex< double > > | ( | 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 | ||
) |