operator_force_stress_utils.hpp File Reference

#include "operator_force_stress_utils.h"
#include "source_base/parallel_reduce.h"
#include "source_base/timer.h"
#include "source_cell/module_neighbor/sltk_grid_driver.h"
#include "source_lcao/module_hcontainer/hcontainer.h"
#include "source_basis/module_ao/parallel_orbitals.h"

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Namespaces
namespace	OperatorForceStress

Functions
template<typename TK , typename TR , typename IntegralFunc , int ForceSign, int StressSign>
void	OperatorForceStress::cal_force_stress_2center (const bool cal_force, const bool cal_stress, const hamilt::HContainer< double > *dmR, const UnitCell *ucell, const Grid_Driver *gridD, const std::vector< double > &orb_cutoff, const Parallel_Orbitals *paraV, IntegralFunc &integral_calculator, ModuleBase::matrix &force, ModuleBase::matrix &stress)
	Template function for calculating force and stress from 2-center integrals.