hamilt::NonlocalNew< T > Class Template Reference

#include <nonlocal_new.h>

Inheritance diagram for hamilt::NonlocalNew< T >:

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Public Member Functions
void	cal_force_IJR (const int &iat1, const int &iat2, const int &T0, const Parallel_Orbitals *paraV, const std::unordered_map< int, std::vector< double > > &nlm1_all, const std::unordered_map< int, std::vector< double > > &nlm2_all, const hamilt::BaseMatrix< std::complex< double > > *dmR_pointer, double *force1, double *force2)
void	cal_stress_IJR (const int &iat1, const int &iat2, const int &T0, const Parallel_Orbitals *paraV, const std::unordered_map< int, std::vector< double > > &nlm1_all, const std::unordered_map< int, std::vector< double > > &nlm2_all, const hamilt::BaseMatrix< std::complex< double > > *dmR_pointer, const ModuleBase::Vector3< double > &dis1, const ModuleBase::Vector3< double > &dis2, double *stress)

Detailed Description

template<class T>
class hamilt::NonlocalNew< T >

The NonlocalNew class template inherits from class T it is used to calculate the non-local pseudopotential of wavefunction basis Template parameters:

• T: base class, it would be OperatorLCAO<TK> or OperatorPW<TK>
• TR: data type of real space Hamiltonian, it would be double or std::complex<double>

Member Function Documentation

cal_force_IJR()

void hamilt::NonlocalNew< OperatorLCAO< std::complex< double >, std::complex< double > > >::cal_force_IJR	(	const int &	iat1,
		const int &	iat2,
		const int &	T0,
		const Parallel_Orbitals *	paraV,
		const std::unordered_map< int, std::vector< double > > &	nlm1_all,
		const std::unordered_map< int, std::vector< double > > &	nlm2_all,
		const hamilt::BaseMatrix< std::complex< double > > *	dmR_pointer,
		double *	force1,
		double *	force2
	)

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cal_stress_IJR()

void hamilt::NonlocalNew< OperatorLCAO< std::complex< double >, std::complex< double > > >::cal_stress_IJR	(	const int &	iat1,
		const int &	iat2,
		const int &	T0,
		const Parallel_Orbitals *	paraV,
		const std::unordered_map< int, std::vector< double > > &	nlm1_all,
		const std::unordered_map< int, std::vector< double > > &	nlm2_all,
		const hamilt::BaseMatrix< std::complex< double > > *	dmR_pointer,
		const ModuleBase::Vector3< double > &	dis1,
		const ModuleBase::Vector3< double > &	dis2,
		double *	stress
	)

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The documentation for this class was generated from the following file:

• /home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_operator_lcao/nonlocal_new.h