hamilt::nonlocal_pw_op< FPTYPE, Device > Struct Template Reference

#include <nonlocal_op.h>

Collaboration diagram for hamilt::nonlocal_pw_op< FPTYPE, Device >:

Public Member Functions
void	operator() (const Device *dev, const int &l1, const int &l2, const int &l3, int &sum, int &iat, const int &spin, const int &nkb, const int &deeq_x, const int &deeq_y, const int &deeq_z, const FPTYPE *deeq, std::complex< FPTYPE > *ps, const std::complex< FPTYPE > *becp)
	Compute the nonlocal potential of hPsi.
void	operator() (const Device *dev, const int &l1, const int &l2, const int &l3, int &sum, int &iat, const int &nkb, const int &deeq_x, const int &deeq_y, const int &deeq_z, const std::complex< FPTYPE > *deeq_nc, std::complex< FPTYPE > *ps, const std::complex< FPTYPE > *becp)
	Compute the nonlocal potential of hPsi, with NSPIN > 2.

Member Function Documentation

operator()() [1/2]

template<typename FPTYPE , typename Device >

void hamilt::nonlocal_pw_op< FPTYPE, Device >::operator()	(	const Device *	dev,
		const int &	l1,
		const int &	l2,
		const int &	l3,
		int &	sum,
		int &	iat,
		const int &	nkb,
		const int &	deeq_x,
		const int &	deeq_y,
		const int &	deeq_z,
		const std::complex< FPTYPE > *	deeq_nc,
		std::complex< FPTYPE > *	ps,
		const std::complex< FPTYPE > *	becp
	)

Compute the nonlocal potential of hPsi, with NSPIN > 2.

Input Parameters

Parameters

dev	: the type of computing device
l1	: ucell->atoms[it].na
l2	: nbands
l3	: ucell->atoms[it].ncpp.nh
sum	: intermediate value
iat	: intermediate value
nkb	: ppcell->nkb, number of kpoints
deeq_x	: second dimension of deeq
deeq_y	: third dimension of deeq
deeq_z	: forth dimension of deeq
deeq_nc	: ppcell->deeq_nc
becp	: intermediate array

Output Parameters

Parameters

ps	: output array

operator()() [2/2]

template<typename FPTYPE , typename Device >

void hamilt::nonlocal_pw_op< FPTYPE, Device >::operator()	(	const Device *	dev,
		const int &	l1,
		const int &	l2,
		const int &	l3,
		int &	sum,
		int &	iat,
		const int &	spin,
		const int &	nkb,
		const int &	deeq_x,
		const int &	deeq_y,
		const int &	deeq_z,
		const FPTYPE *	deeq,
		std::complex< FPTYPE > *	ps,
		const std::complex< FPTYPE > *	becp
	)

Compute the nonlocal potential of hPsi.

Input Parameters

Parameters

dev	: the type of computing device
l1	: ucell->atoms[it].na
l2	: nbands
l3	: ucell->atoms[it].ncpp.nh
sum	: intermediate value
iat	: intermediate value
spin	: current spin
nkb	: ppcell->nkb, number of kpoints
deeq_x	: second dimension of deeq
deeq_y	: third dimension of deeq
deeq_z	: forth dimension of deeq
deeq	: ppcell->deeq
becp	: intermediate array

Output Parameters

Parameters

ps	: output array

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

• /home/runner/work/abacus-develop/abacus-develop/source/source_pw/module_pwdft/kernels/nonlocal_op.h