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

#include <stress_op.h>

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

Public Member Functions
void	operator() (const Device *ctx, const bool &nondiagonal, const int &ipol, const int &jpol, const int &nkb, const int &nbands_occ, const int &ntype, const int &spin, const int &deeq_2, const int &deeq_3, const int &deeq_4, const int *atom_nh, const int *atom_na, const FPTYPE *d_wg, const bool &occ, const FPTYPE *d_ekb, const FPTYPE *qq_nt, const FPTYPE *deeq, const std::complex< FPTYPE > *becp, const std::complex< FPTYPE > *dbecp, FPTYPE *stress)
	Calculate the final stresses for multi-device.
void	operator() (const Device *ctx, const int &ipol, const int &jpol, const int &nkb, const int &nbands_occ, const int &ntype, const int &deeq_2, const int &deeq_3, const int &deeq_4, const int *atom_nh, const int *atom_na, const FPTYPE *d_wg, const bool &occ, const FPTYPE *d_ekb, const FPTYPE *qq_nt, const std::complex< FPTYPE > *deeq_nc, const std::complex< FPTYPE > *becp, const std::complex< FPTYPE > *dbecp, FPTYPE *stress)
void	operator() (const base_device::DEVICE_CPU *ctx, const int &nkb, const int &nbands_occ, const int &ntype, const int &wg_nc, const int &ik, const int *atom_nh, const int *atom_na, const FPTYPE *d_wg, const std::complex< FPTYPE > *vu, const int *orbital_corr, const std::complex< FPTYPE > *becp, const std::complex< FPTYPE > *dbecp, FPTYPE *stress)
void	operator() (const base_device::DEVICE_CPU *ctx, const int &nkb, const int &nbands_occ, const int &ntype, const int &wg_nc, const int &ik, const int *atom_nh, const int *atom_na, const FPTYPE *d_wg, const double *lambda, const std::complex< FPTYPE > *becp, const std::complex< FPTYPE > *dbecp, FPTYPE *stress)

Member Function Documentation

operator()() [1/4]

template<typename FPTYPE , typename Device >

void hamilt::cal_stress_nl_op< FPTYPE, Device >::operator()	(	const base_device::DEVICE_CPU *	ctx,
		const int &	nkb,
		const int &	nbands_occ,
		const int &	ntype,
		const int &	wg_nc,
		const int &	ik,
		const int *	atom_nh,
		const int *	atom_na,
		const FPTYPE *	d_wg,
		const double *	lambda,
		const std::complex< FPTYPE > *	becp,
		const std::complex< FPTYPE > *	dbecp,
		FPTYPE *	stress
	)

operator()() [2/4]

template<typename FPTYPE , typename Device >

void hamilt::cal_stress_nl_op< FPTYPE, Device >::operator()	(	const base_device::DEVICE_CPU *	ctx,
		const int &	nkb,
		const int &	nbands_occ,
		const int &	ntype,
		const int &	wg_nc,
		const int &	ik,
		const int *	atom_nh,
		const int *	atom_na,
		const FPTYPE *	d_wg,
		const std::complex< FPTYPE > *	vu,
		const int *	orbital_corr,
		const std::complex< FPTYPE > *	becp,
		const std::complex< FPTYPE > *	dbecp,
		FPTYPE *	stress
	)

operator()() [3/4]

template<typename FPTYPE , typename Device >

void hamilt::cal_stress_nl_op< FPTYPE, Device >::operator()	(	const Device *	ctx,
		const bool &	nondiagonal,
		const int &	ipol,
		const int &	jpol,
		const int &	nkb,
		const int &	nbands_occ,
		const int &	ntype,
		const int &	spin,
		const int &	deeq_2,
		const int &	deeq_3,
		const int &	deeq_4,
		const int *	atom_nh,
		const int *	atom_na,
		const FPTYPE *	d_wg,
		const bool &	occ,
		const FPTYPE *	d_ekb,
		const FPTYPE *	qq_nt,
		const FPTYPE *	deeq,
		const std::complex< FPTYPE > *	becp,
		const std::complex< FPTYPE > *	dbecp,
		FPTYPE *	stress
	)

Calculate the final stresses for multi-device.

Input Parameters

Parameters

ctx	- which device this function runs on
nondiagonal	- control flag
ipol	- loop of 0, 1, 2
jpol	- loop of 0, 1, 2
nkb	- number of k point
nbands_occ	- number of occupied bands
ntype	- total atomic type
spin	- current spin
deeq_2	- the second dimension of deeq
deeq_3	- the third dimension of deeq
deeq_4	- the forth dimension of deeq
atom_nh	- ucell.atoms[ii].ncpp.nh
atom_na	- ucell.atoms[ii].na
d_wg	- input parameter wg
occ	- if use the occupation of the bands
d_ekb	- input parameter ekb
qq_nt	- ppcell.qq_nt
deeq	- ppcell.deeq
becp	- intermediate matrix with PARAM.inp.nbands * nkb
dbecp	- intermediate matrix with 3 * PARAM.inp.nbands * nkb

Output Parameters

Parameters

stress

- output stresses

operator()() [4/4]

template<typename FPTYPE , typename Device >

void hamilt::cal_stress_nl_op< FPTYPE, Device >::operator()	(	const Device *	ctx,
		const int &	ipol,
		const int &	jpol,
		const int &	nkb,
		const int &	nbands_occ,
		const int &	ntype,
		const int &	deeq_2,
		const int &	deeq_3,
		const int &	deeq_4,
		const int *	atom_nh,
		const int *	atom_na,
		const FPTYPE *	d_wg,
		const bool &	occ,
		const FPTYPE *	d_ekb,
		const FPTYPE *	qq_nt,
		const std::complex< FPTYPE > *	deeq_nc,
		const std::complex< FPTYPE > *	becp,
		const std::complex< FPTYPE > *	dbecp,
		FPTYPE *	stress
	)

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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/stress_op.h