CudaPmeSolverUtilKernel.h File Reference

#include "HipDefines.h"

Go to the source code of this file.

Classes
struct	PatchLevelPmeData
struct	TransposeBatch< T >

Functions
void	spread_charge (const float4 *atoms, const int numAtoms, const int nfftx, const int nffty, const int nfftz, const int xsize, const int ysize, const int zsize, const int xdim, const int y00, const int z00, const bool periodicY, const bool periodicZ, float *data, const int order, cudaStream_t stream)
void	spread_charge_v2 (const PatchLevelPmeData patchLevelPmeData, const float4 *atoms, const int numAtoms, const int nfftx, const int nffty, const int nfftz, const float nfftx_f, const float nffty_f, const float nfftz_f, const int order3, const int xsize, const int ysize, const int zsize, const int xdim, const int y00, const int z00, const bool periodicY, const bool periodicZ, float *data, const int order, cudaStream_t stream)
void	scalar_sum (const bool orderXYZ, const int nfft1, const int nfft2, const int nfft3, const int size1, const int size2, const int size3, const double kappa, const float recip1x, const float recip1y, const float recip1z, const float recip2x, const float recip2y, const float recip2z, const float recip3x, const float recip3y, const float recip3z, const double volume, const float *prefac1, const float *prefac2, const float *prefac3, const int k2_00, const int k3_00, const bool doEnergyVirial, double *energy, double *virial, float2 *data, cudaStream_t stream)
void	gather_force (const PatchLevelPmeData patchLevelPmeData, const float4 *atoms, const int numAtoms, const int nfftx, const int nffty, const int nfftz, const int xsize, const int ysize, const int zsize, const int xdim, const int y00, const int z00, const bool periodicY, const bool periodicZ, const float *data, const int order, float3 *force, const cudaTextureObject_t gridTexObj, cudaStream_t stream)
double	compute_selfEnergy (double *d_selfEnergy, const float4 *d_atoms, int natoms, double ewaldcof, cudaStream_t stream)
void	transpose_xyz_yzx (const int nx, const int ny, const int nz, const int xsize_in, const int ysize_in, const int ysize_out, const int zsize_out, const float2 *data_in, float2 *data_out, cudaStream_t stream)
void	batchTranspose_xyz_yzx (const int numBatches, TransposeBatch< float2 > *batches, const int max_nx, const int ny, const int nz, const int xsize_in, const int ysize_in, cudaStream_t stream)
void	transpose_xyz_zxy (const int nx, const int ny, const int nz, const int xsize_in, const int ysize_in, const int zsize_out, const int xsize_out, const float2 *data_in, float2 *data_out, cudaStream_t stream)
void	batchTranspose_xyz_zxy (const int numBatches, TransposeBatch< float2 > *batches, const int max_nx, const int ny, const int nz, const int xsize_in, const int ysize_in, cudaStream_t stream)
void	calcSelfEnergyFEPWrapper (double *d_selfEnergy, double *d_selfEnergy_FEP, double &h_selfEnergy, double &h_selfEnergyFEP, const float4 *d_atoms, const int *d_partition, const int num_atoms, const double ewaldcof, const bool alchDecouple, const double lambda1Up, const double lambda2Up, const double lambda1Down, const double lambda2Down, cudaStream_t stream)
void	calcSelfEnergyTIWrapper (double *d_selfEnergy, double *d_selfEnergy_TI_1, double *d_selfEnergy_TI_2, double &h_selfEnergy, double &h_selfEnergy_TI_1, double &h_selfEnergy_TI_2, const float4 *d_atoms, const int *d_partition, const int num_atoms, const double ewaldcof, const bool alchDecouple, const double lambda1Up, const double lambda1Down, cudaStream_t stream)
void	scaleAndMergeForceWrapper (float3 *forces, const float *factors, const size_t num_arrays, const int num_atoms, cudaStream_t stream)

Function Documentation

batchTranspose_xyz_yzx()

void batchTranspose_xyz_yzx	(	const int	numBatches,
		TransposeBatch< float2 > *	batches,
		const int	max_nx,
		const int	ny,
		const int	nz,
		const int	xsize_in,
		const int	ysize_in,
		cudaStream_t	stream
	)

Referenced by CudaPmeTranspose::transposeXYZtoYZX().

batchTranspose_xyz_zxy()

void batchTranspose_xyz_zxy	(	const int	numBatches,
		TransposeBatch< float2 > *	batches,
		const int	max_nx,
		const int	ny,
		const int	nz,
		const int	xsize_in,
		const int	ysize_in,
		cudaStream_t	stream
	)

Referenced by CudaPmeTranspose::transposeXYZtoZXY().

calcSelfEnergyFEPWrapper()

void calcSelfEnergyFEPWrapper	(	double *	d_selfEnergy,
		double *	d_selfEnergy_FEP,
		double &	h_selfEnergy,
		double &	h_selfEnergyFEP,
		const float4 *	d_atoms,
		const int *	d_partition,
		const int	num_atoms,
		const double	ewaldcof,
		const bool	alchDecouple,
		const double	lambda1Up,
		const double	lambda2Up,
		const double	lambda1Down,
		const double	lambda2Down,
		cudaStream_t	stream
	)

calcSelfEnergyTIWrapper()

void calcSelfEnergyTIWrapper	(	double *	d_selfEnergy,
		double *	d_selfEnergy_TI_1,
		double *	d_selfEnergy_TI_2,
		double &	h_selfEnergy,
		double &	h_selfEnergy_TI_1,
		double &	h_selfEnergy_TI_2,
		const float4 *	d_atoms,
		const int *	d_partition,
		const int	num_atoms,
		const double	ewaldcof,
		const bool	alchDecouple,
		const double	lambda1Up,
		const double	lambda1Down,
		cudaStream_t	stream
	)

compute_selfEnergy()

double compute_selfEnergy	(	double *	d_selfEnergy,
		const float4 *	d_atoms,
		int	natoms,
		double	ewaldcof,
		cudaStream_t	stream
	)

Referenced by CudaPmeOneDevice::compute().

gather_force()

void gather_force	(	const PatchLevelPmeData	patchLevelPmeData,
		const float4 *	atoms,
		const int	numAtoms,
		const int	nfftx,
		const int	nffty,
		const int	nfftz,
		const int	xsize,
		const int	ysize,
		const int	zsize,
		const int	xdim,
		const int	y00,
		const int	z00,
		const bool	periodicY,
		const bool	periodicZ,
		const float *	data,
		const int	order,
		float3 *	force,
		const cudaTextureObject_t	gridTexObj,
		cudaStream_t	stream
	)

Referenced by CudaPmeOneDevice::compute(), and CudaPmeRealSpaceCompute::gatherForce().

scalar_sum()

void scalar_sum	(	const bool	orderXYZ,
		const int	nfft1,
		const int	nfft2,
		const int	nfft3,
		const int	size1,
		const int	size2,
		const int	size3,
		const double	kappa,
		const float	recip1x,
		const float	recip1y,
		const float	recip1z,
		const float	recip2x,
		const float	recip2y,
		const float	recip2z,
		const float	recip3x,
		const float	recip3y,
		const float	recip3z,
		const double	volume,
		const float *	prefac1,
		const float *	prefac2,
		const float *	prefac3,
		const int	k2_00,
		const int	k3_00,
		const bool	doEnergyVirial,
		double *	energy,
		double *	virial,
		float2 *	data,
		cudaStream_t	stream
	)

Referenced by CudaPmeOneDevice::compute(), and CudaPmeKSpaceCompute::solve().

scaleAndMergeForceWrapper()

void scaleAndMergeForceWrapper	(	float3 *	forces,
		const float *	factors,
		const size_t	num_arrays,
		const int	num_atoms,
		cudaStream_t	stream
	)

spread_charge()

void spread_charge	(	const float4 *	atoms,
		const int	numAtoms,
		const int	nfftx,
		const int	nffty,
		const int	nfftz,
		const int	xsize,
		const int	ysize,
		const int	zsize,
		const int	xdim,
		const int	y00,
		const int	z00,
		const bool	periodicY,
		const bool	periodicZ,
		float *	data,
		const int	order,
		cudaStream_t	stream
	)

Referenced by CudaPmeOneDevice::compute(), and CudaPmeRealSpaceCompute::spreadCharge().

spread_charge_v2()

void spread_charge_v2	(	const PatchLevelPmeData	patchLevelPmeData,
		const float4 *	atoms,
		const int	numAtoms,
		const int	nfftx,
		const int	nffty,
		const int	nfftz,
		const float	nfftx_f,
		const float	nffty_f,
		const float	nfftz_f,
		const int	order3,
		const int	xsize,
		const int	ysize,
		const int	zsize,
		const int	xdim,
		const int	y00,
		const int	z00,
		const bool	periodicY,
		const bool	periodicZ,
		float *	data,
		const int	order,
		cudaStream_t	stream
	)

Referenced by CudaPmeOneDevice::compute().

transpose_xyz_yzx()

void transpose_xyz_yzx	(	const int	nx,
		const int	ny,
		const int	nz,
		const int	xsize_in,
		const int	ysize_in,
		const int	ysize_out,
		const int	zsize_out,
		const float2 *	data_in,
		float2 *	data_out,
		cudaStream_t	stream
	)

transpose_xyz_zxy()

void transpose_xyz_zxy	(	const int	nx,
		const int	ny,
		const int	nz,
		const int	xsize_in,
		const int	ysize_in,
		const int	zsize_out,
		const int	xsize_out,
		const float2 *	data_in,
		float2 *	data_out,
		cudaStream_t	stream
	)