the output interface to write the Mulliken population charges More...

#include <output_mulliken.h>

Collaboration diagram for ModuleIO::Output_Mulliken< TK >:

Public Member Functions
	Output_Mulliken (Output_Sk< TK > output_sk, Output_DMK< TK > output_dmk, Parallel_Orbitals ParaV, CellIndex cell_index, const std::vector< int > &isk, int nspin)
	constructor of Output_Mulliken

void	write (int istep, std::string out_dir)
	the outer interface to write the Mulliken population charges

void	print_atom_mag (const std::vector< std::vector< double > > &atom_chg, std::ostream &os)
	print atom mag to running log file

std::vector< double >	get_tot_chg ()
	get total charge

std::vector< std::vector< double > >	get_atom_chg ()
	get atom charge

std::map< std::vector< int >, double >	get_orb_chg ()
	get orbital charge

std::vector< std::vector< double > >	get_atom_mulliken (std::vector< std::vector< double > > &atom_chg)
	returun atom_mulliken for updateing STRU file

Private Member Functions
void	write_mulliken_nspin1 (int istep, const std::vector< double > &tot_chg, const std::vector< std::vector< double > > &atom_chg, std::map< std::vector< int >, double > orb_chg, std::ofstream &os)
	write mulliken.txt for the case of nspin=1

void	write_mulliken_nspin2 (int istep, const std::vector< double > &tot_chg, const std::vector< std::vector< double > > &atom_chg, std::map< std::vector< int >, double > orb_chg, std::ofstream &os)
	write mulliken.txt for the case of nspin=2

void	write_mulliken_nspin4 (int istep, const std::vector< double > &tot_chg, const std::vector< std::vector< double > > &atom_chg, std::map< std::vector< int >, double > orb_chg, std::ofstream &os)
	write mulliken.txt for the case of nspin=4

void	set_nspin (int nspin_in)
	set nspin

void	set_ParaV (Parallel_Orbitals *ParaV_in)
	set orbital parallel info

void	collect_MW (ModuleBase::matrix &MecMulP, const ModuleBase::ComplexMatrix &mud, int nw, int isk)
	collect_mw from matrix multiplication result

void	cal_orbMulP ()
	mulliken population = trace(dm*overlap)

void	cal_orbMulP ()

void	cal_orbMulP ()

Private Attributes
Output_Sk< TK > *	output_sk_ = nullptr

Output_DMK< TK > *	output_dmk_ = nullptr

Parallel_Orbitals *	ParaV_ = nullptr

CellIndex *	cell_index_ = nullptr

const std::vector< int > &	isk_

int	nspin_

ModuleBase::matrix	orbMulP_

Detailed Description

template<typename TK>
class ModuleIO::Output_Mulliken< TK >

the output interface to write the Mulliken population charges

Constructor & Destructor Documentation

◆ Output_Mulliken()

template<typename TK >

ModuleIO::Output_Mulliken< TK >::Output_Mulliken	(	Output_Sk< TK > *	output_sk,
		Output_DMK< TK > *	output_dmk,
		Parallel_Orbitals *	ParaV,
		CellIndex *	cell_index,
		const std::vector< int > &	isk,
		int	nspin
	)

constructor of Output_Mulliken

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Member Function Documentation

◆ cal_orbMulP() [1/3]

void ModuleIO::Output_Mulliken< std::complex< double > >::cal_orbMulP ( )

private

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◆ cal_orbMulP() [2/3]

void ModuleIO::Output_Mulliken< double >::cal_orbMulP ( )

private

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◆ cal_orbMulP() [3/3]

template<typename TK >

void ModuleIO::Output_Mulliken< TK >::cal_orbMulP ( )

private

mulliken population = trace(dm*overlap)

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◆ collect_MW()

template<typename TK >

void ModuleIO::Output_Mulliken< TK >::collect_MW	(	ModuleBase::matrix &	MecMulP,
		const ModuleBase::ComplexMatrix &	mud,
		int	nw,
		int	isk
	)

private

collect_mw from matrix multiplication result

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◆ get_atom_chg()

template<typename TK >

std::vector< std::vector< double > > ModuleIO::Output_Mulliken< TK >::get_atom_chg ( )

get atom charge

◆ get_atom_mulliken()

template<typename TK >

std::vector< std::vector< double > > ModuleIO::Output_Mulliken< TK >::get_atom_mulliken ( std::vector< std::vector< double > > & atom_chg )

returun atom_mulliken for updateing STRU file

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◆ get_orb_chg()

template<typename TK >

std::map< std::vector< int >, double > ModuleIO::Output_Mulliken< TK >::get_orb_chg ( )

get orbital charge

◆ get_tot_chg()

template<typename TK >

std::vector< double > ModuleIO::Output_Mulliken< TK >::get_tot_chg ( )

get total charge

◆ print_atom_mag()

template<typename TK >

void ModuleIO::Output_Mulliken< TK >::print_atom_mag	(	const std::vector< std::vector< double > > &	atom_chg,
		std::ostream &	os
	)

print atom mag to running log file

output mag in polar coordinates

do nothing due to no mag info available

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◆ set_nspin()

template<typename TK >

void ModuleIO::Output_Mulliken< TK >::set_nspin ( int nspin_in )

private

set nspin

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◆ set_ParaV()

template<typename TK >

void ModuleIO::Output_Mulliken< TK >::set_ParaV ( Parallel_Orbitals * ParaV_in )

private

set orbital parallel info

set ParaV

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◆ write()

template<typename TK >

void ModuleIO::Output_Mulliken< TK >::write	(	int	istep,
		std::string	out_dir
	)

the outer interface to write the Mulliken population charges

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◆ write_mulliken_nspin1()

template<typename TK >

void ModuleIO::Output_Mulliken< TK >::write_mulliken_nspin1	(	int	istep,
		const std::vector< double > &	tot_chg,
		const std::vector< std::vector< double > > &	atom_chg,
		std::map< std::vector< int >, double >	orb_chg,
		std::ofstream &	os
	)

private

write mulliken.txt for the case of nspin=1

step info

orbital decomposed mulliken populations

header of the table

loop of L

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◆ write_mulliken_nspin2()

template<typename TK >

void ModuleIO::Output_Mulliken< TK >::write_mulliken_nspin2	(	int	istep,
		const std::vector< double > &	tot_chg,
		const std::vector< std::vector< double > > &	atom_chg,
		std::map< std::vector< int >, double >	orb_chg,
		std::ofstream &	os
	)

private

write mulliken.txt for the case of nspin=2

step info

orbital decomposed mulliken populations

header of the table

loop of L

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◆ write_mulliken_nspin4()

template<typename TK >

void ModuleIO::Output_Mulliken< TK >::write_mulliken_nspin4	(	int	istep,
		const std::vector< double > &	tot_chg,
		const std::vector< std::vector< double > > &	atom_chg,
		std::map< std::vector< int >, double >	orb_chg,
		std::ofstream &	os
	)

private

write mulliken.txt for the case of nspin=4

step info

orbital decomposed mulliken populations

header of the table

loop of L

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Member Data Documentation

◆ cell_index_

template<typename TK >

CellIndex* ModuleIO::Output_Mulliken< TK >::cell_index_ = nullptr

private

◆ isk_

template<typename TK >

const std::vector<int>& ModuleIO::Output_Mulliken< TK >::isk_

private

◆ nspin_

template<typename TK >

int ModuleIO::Output_Mulliken< TK >::nspin_

private

◆ orbMulP_

template<typename TK >

ModuleBase::matrix ModuleIO::Output_Mulliken< TK >::orbMulP_

private

◆ output_dmk_

template<typename TK >

Output_DMK<TK>* ModuleIO::Output_Mulliken< TK >::output_dmk_ = nullptr

private

◆ output_sk_

template<typename TK >

Output_Sk<TK>* ModuleIO::Output_Mulliken< TK >::output_sk_ = nullptr

private

◆ ParaV_

template<typename TK >

Parallel_Orbitals* ModuleIO::Output_Mulliken< TK >::ParaV_ = nullptr

private

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

/home/runner/work/abacus-develop/abacus-develop/source/source_io/output_mulliken.h
/home/runner/work/abacus-develop/abacus-develop/source/source_io/output_mulliken.cpp

Public Member Functions

Private Member Functions

Private Attributes

Detailed Description

Constructor & Destructor Documentation

◆ Output_Mulliken()

Member Function Documentation

◆ cal_orbMulP() [1/3]

◆ cal_orbMulP() [2/3]

◆ cal_orbMulP() [3/3]

◆ collect_MW()

◆ get_atom_chg()

◆ get_atom_mulliken()

◆ get_orb_chg()

◆ get_tot_chg()

◆ print_atom_mag()

◆ set_nspin()

◆ set_ParaV()

◆ write()

◆ write_mulliken_nspin1()

◆ write_mulliken_nspin2()

◆ write_mulliken_nspin4()

Member Data Documentation

◆ cell_index_

◆ isk_

◆ nspin_

◆ orbMulP_

◆ output_dmk_

◆ output_sk_

◆ ParaV_