module_rt::Propagator Class Reference

#include <propagator.h>

Collaboration diagram for module_rt::Propagator:

Public Member Functions
	Propagator (const int ptype, const Parallel_Orbitals *pv, const double &dt)
	~Propagator ()
void	compute_propagator (const int nlocal, const std::complex< double > *Stmp, const std::complex< double > *Htmp, const std::complex< double > *H_laststep, std::complex< double > *U_operator, std::ofstream &ofs_running, const int print_matrix) const
	compute propagator
template<typename Device >
void	compute_propagator_tensor (const int nlocal, const ct::Tensor &Stmp, const ct::Tensor &Htmp, const ct::Tensor &H_laststep, ct::Tensor &U_operator, std::ofstream &ofs_running, const int print_matrix, const bool use_lapack) const

Private Member Functions
void	compute_propagator_cn2 (const int nlocal, const std::complex< double > *Stmp, const std::complex< double > *Htmp, std::complex< double > *U_operator, std::ofstream &ofs_running, const int print_matrix) const
	compute propagator of method Crank-Nicolson
void	compute_propagator_cn2_tensor (const int nlocal, const ct::Tensor &Stmp, const ct::Tensor &Htmp, ct::Tensor &U_operator, std::ofstream &ofs_running, const int print_matrix) const
template<typename Device >
void	compute_propagator_cn2_tensor_lapack (const int nlocal, const ct::Tensor &Stmp, const ct::Tensor &Htmp, ct::Tensor &U_operator, std::ofstream &ofs_running, const int print_matrix) const
void	compute_propagator_taylor (const int nlocal, const std::complex< double > *Stmp, const std::complex< double > *Htmp, std::complex< double > *U_operator, std::ofstream &ofs_running, const int print_matrix, const int tag) const
	compute propagator of method 4th Taylor
void	compute_propagator_etrs (const int nlocal, const std::complex< double > *Stmp, const std::complex< double > *Htmp, const std::complex< double > *H_laststep, std::complex< double > *U_operator, std::ofstream &ofs_running, const int print_matrix) const
	compute propagator of method ETRS

Private Attributes
int	ptype
const Parallel_Orbitals *	ParaV
double	dt

Constructor & Destructor Documentation

Propagator()

module_rt::Propagator::Propagator ( const int  ptype, const Parallel_Orbitals *  pv, const double &  dt  )

inline

~Propagator()

module_rt::Propagator::~Propagator

(

)

Member Function Documentation

compute_propagator()

void module_rt::Propagator::compute_propagator	(	const int	nlocal,
		const std::complex< double > *	Stmp,
		const std::complex< double > *	Htmp,
		const std::complex< double > *	H_laststep,
		std::complex< double > *	U_operator,
		std::ofstream &	ofs_running,
		const int	print_matrix
	)		const

compute propagator

Parameters

[in]	nlocal	number of orbitals
[in]	Stmp	overlap matrix
[in]	Htmp	H(t+dt/2) or H(t+dt)
[in]	H_laststep	H(t)
[in]	print_matirx	print internal matrix or not
[out]	U_operator	operator of propagator

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compute_propagator_cn2()

void module_rt::Propagator::compute_propagator_cn2 ( const int  nlocal, const std::complex< double > *  Stmp, const std::complex< double > *  Htmp, std::complex< double > *  U_operator, std::ofstream &  ofs_running, const int  print_matrix  ) const

private

compute propagator of method Crank-Nicolson

Parameters

[in]	nlocal	number of orbitals
[in]	Stmp	overlap matrix
[in]	Htmp	H(t+dt/2) or H(t+dt)
[in]	print_matirx	print internal matrix or not
[out]	U_operator	operator of propagator

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compute_propagator_cn2_tensor()

void module_rt::Propagator::compute_propagator_cn2_tensor ( const int  nlocal, const ct::Tensor &  Stmp, const ct::Tensor &  Htmp, ct::Tensor &  U_operator, std::ofstream &  ofs_running, const int  print_matrix  ) const

private

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compute_propagator_cn2_tensor_lapack()

template<typename Device >

void module_rt::Propagator::compute_propagator_cn2_tensor_lapack ( const int  nlocal, const ct::Tensor &  Stmp, const ct::Tensor &  Htmp, ct::Tensor &  U_operator, std::ofstream &  ofs_running, const int  print_matrix  ) const

private

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compute_propagator_etrs()

void module_rt::Propagator::compute_propagator_etrs ( const int  nlocal, const std::complex< double > *  Stmp, const std::complex< double > *  Htmp, const std::complex< double > *  H_laststep, std::complex< double > *  U_operator, std::ofstream &  ofs_running, const int  print_matrix  ) const

private

compute propagator of method ETRS

Parameters

[in]	nlocal	number of orbitals
[in]	Stmp	overlap matrix
[in]	Htmp	H(t+dt/2) or H(t+dt)
[in]	H_laststep	H(t)
[in]	print_matirx	print internal matrix or not
[out]	U_operator	operator of propagator

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compute_propagator_taylor()

void module_rt::Propagator::compute_propagator_taylor ( const int  nlocal, const std::complex< double > *  Stmp, const std::complex< double > *  Htmp, std::complex< double > *  U_operator, std::ofstream &  ofs_running, const int  print_matrix, const int  tag  ) const

private

compute propagator of method 4th Taylor

Parameters

[in]	nlocal	number of orbitals
[in]	Stmp	overlap matrix
[in]	Htmp	H(t+dt/2) or H(t+dt)
[in]	print_matirx	print internal matrix or not
[in]	tag	a parametre different for 4th Taylor and ETRS
[out]	U_operator	operator of propagator

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compute_propagator_tensor()

template<typename Device >

void module_rt::Propagator::compute_propagator_tensor	(	const int	nlocal,
		const ct::Tensor &	Stmp,
		const ct::Tensor &	Htmp,
		const ct::Tensor &	H_laststep,
		ct::Tensor &	U_operator,
		std::ofstream &	ofs_running,
		const int	print_matrix,
		const bool	use_lapack
	)		const

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Member Data Documentation

dt

double module_rt::Propagator::dt

private

ParaV

const Parallel_Orbitals* module_rt::Propagator::ParaV

private

ptype

int module_rt::Propagator::ptype

private

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

• /home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_rt/propagator.h
• /home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_rt/propagator.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_rt/propagator_cn2.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_rt/propagator_etrs.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_rt/propagator_taylor.cpp