deepks_force.h File Reference

#include "source_base/complexmatrix.h"
#include "source_base/intarray.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_estate/module_dm/density_matrix.h"

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Namespaces
namespace	DeePKS_domain

Functions
template<typename TK >
void	DeePKS_domain::cal_f_delta (const hamilt::HContainer< double > *dmr, const UnitCell &ucell, const LCAO_Orbitals &orb, const Grid_Driver &GridD, const Parallel_Orbitals &pv, const int nks, const std::vector< ModuleBase::Vector3< double > > &kvec_d, std::vector< hamilt::HContainer< double > * > phialpha, double **gedm, ModuleBase::IntArray *inl_index, ModuleBase::matrix &f_delta, const bool isstress, ModuleBase::matrix &svnl_dalpha)