deepks_phialpha.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_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
void	DeePKS_domain::allocate_phialpha (const bool &cal_deri, const UnitCell &ucell, const LCAO_Orbitals &orb, const Grid_Driver &GridD, const Parallel_Orbitals *pv, std::vector< hamilt::HContainer< double > * > &phialpha)
void	DeePKS_domain::build_phialpha (const bool &cal_deri, const UnitCell &ucell, const LCAO_Orbitals &orb, const Grid_Driver &GridD, const Parallel_Orbitals *pv, const TwoCenterIntegrator &overlap_orb_alpha, std::vector< hamilt::HContainer< double > * > &phialpha)
void	DeePKS_domain::check_phialpha (const bool &cal_deri, const UnitCell &ucell, const LCAO_Orbitals &orb, const Grid_Driver &GridD, const Parallel_Orbitals *pv, std::vector< hamilt::HContainer< double > * > &phialpha, const int rank)