Data Structures
class	context_info

class	gpu_vector

class	grid_info

struct	kernel_params
	Parameters of the collocate kernel. More...

struct	ldiffs_value
	Differences in angular momentum. More...

struct	orbital
	Orbital angular momentum. More...

class	smem_parameters

struct	smem_task
	data needed for calculating the coefficients, forces, and stress More...

struct	smem_task_reduced
	data needed for collocate and integrate kernels More...

struct	task_info
	Internal representation of a task. More...

Functions
__device__ __inline__ double	fac (const int i)
	Factorial function, e.g. fac(5) = 5! = 120.

__host__ __device__ __inline__ int	ncoset (const int l)
	Number of Cartesian orbitals up to given angular momentum quantum.

__host__ __device__ __inline__ int	coset (int lx, int ly, int lz)
	Maps three angular momentum components to a single zero based index.

__device__ __inline__ orbital	up (const int i, const orbital &a)
	Increase i'th component of given orbital angular momentum.

__inline__ __device__ orbital	down (const int i, const orbital &a)
	Decrease i'th component of given orbital angular momentum.

__inline__ __device__ int	idx (const orbital a)
	Return coset index of given orbital angular momentum.

__device__ __inline__ double	power (const double x, const int expo)

template<typename T = double>
__device__ __inline__ void	prep_term (const orbital a, const orbital b, const T value, const int n, T *cab)
	Adds given value to matrix element cab[idx(b)][idx(a)].

static void	init_constant_memory ()
	Initializes the device's constant memory.

__inline__ __device__ double3	compute_coordinates (const double *__restrict__ dh_, const double x, const double y, const double z)

__inline__ __device__ float3	compute_coordinates (const float *__restrict__ dh_, const float x, const float y, const float z)

template<typename T >
__inline__ __device__ void	compute_alpha (const smem_task< T > &task, T *__restrict__ alpha)
	Computes the polynomial expansion coefficients: (x-a)lxa (x-b)lxb -> sum_{ls} alpha(ls,lxa,lxb,1)(x-p)*ls.

__host__ __inline__ __device__ void	convert_to_lattice_coordinates (const double dh_inv_, const double3 __restrict__ const rp, double3 *__restrict__ rp_c)

__host__ __inline__ __device__ void	convert_from_lattice_coordinates_to_cartesian (const double __restrict__ dh_, const double3 __restrict__ const rp, double3 *__restrict__ rp_c)

__host__ __inline__ __device__ void	convert_to_lattice_coordinates (const float dh_inv_, const float3 __restrict__ const rp, float3 *__restrict__ rp_c)

__host__ __inline__ __device__ void	convert_from_lattice_coordinates_to_cartesian (const float __restrict__ dh_, const float3 __restrict__ const rp, float3 *__restrict__ rp_c)

template<typename T , typename T3 , bool orthorhombic_>
__inline__ T	compute_cube_properties (const T radius, const T const __restrict__ dh_, const T const __restrict__ dh_inv_, const T3 __restrict__ rp, T3 __restrict__ roffset, int3 __restrict__ cubecenter, int3 __restrict__ lb_cube, int3 *__restrict__ cube_size)

__inline__ __device__ void	compute_window_size (const int const grid_size, const int border_mask, const int border_width, int3 const window_size, int3 const window_shift)

template<typename T >
__device__ static __inline__ void	cab_to_cxyz (const smem_task< T > &task, const T __restrict__ alpha, const T __restrict__ cab, T *__restrict__ cxyz)
	Transforms coefficients C_ab into C_xyz.

template<typename T >
__device__ static __inline__ void	cxyz_to_cab (const smem_task< T > &task, const T __restrict__ alpha, const T __restrict__ cxyz, T *__restrict__ cab)
	Transforms coefficients C_xyz into C_ab.

template<typename T , typename T3 >
__device__ __inline__ void	fill_smem_task_reduced (const kernel_params &dev, const int task_id, smem_task_reduced< T, T3 > &task)
	Copies a task from global to shared memory.

template<typename T >
__device__ __inline__ void	fill_smem_task_coef (const kernel_params &dev, const int task_id, smem_task< T > &task)
	Copies a task from global to shared memory and does precomputations.

template<typename T >
__device__ __inline__ void	prepare_pab_AB (const orbital a, const orbital b, const T pab_val, const int n, T *cab)
	Implementation of function GRID_FUNC_AB, ie. identity transformation.

template<typename T >
__device__ __inline__ void	prepare_pab_DADB (const orbital a, const orbital b, const T zeta, const T zetb, const T pab_val, const int n, T *cab)
	Implementation of function GRID_FUNC_DADB.

template<typename T >
__device__ void	prepare_pab_ADBmDAB (const int idir, const orbital a, const orbital b, const T zeta, const T zetb, const T pab_val, const int n, T *cab)
	Implementation of function GRID_FUNC_ADBmDAB_{X,Y,Z}.

template<typename T >
__device__ void	prepare_pab_ARDBmDARB (const int idir, const int ir, const orbital a, const orbital b, const T zeta, const T zetb, const T pab_val, const int n, T *cab)
	Implementation of function GRID_FUNC_ARDBmDARB_{X,Y,Z}{X,Y,Z}.

template<typename T >
__device__ void	prepare_pab_DABpADB (const int idir, const orbital a, const orbital b, const T zeta, const T zetb, const T pab_val, const int n, T *cab)
	Implementation of function GRID_FUNC_DABpADB_{X,Y,Z}.

template<typename T >
__device__ __inline__ void	prepare_pab_Di (const int ider, const orbital a, const orbital b, const T zeta, const T zetb, const T pab_val, const int n, T *cab)
	Implementation of function GRID_FUNC_{DX,DY,DZ}.

template<typename T >
__device__ __inline__ void	oneterm_dijdij (const int idir, const T func_a, const orbital a, const orbital b, const T zetb, const int n, T *cab)
	Helper for grid_prepare_pab_DiDj.

template<typename T >
__device__ __inline__ void	prepare_pab_DiDj (const int ider1, const int ider2, const orbital a, const orbital b, const T zeta, const T zetb, const T pab_val, const int n, T *cab)
	Implementation of function GRID_FUNC_{DXDY,DYDZ,DZDX}.

template<typename T >
__device__ void	oneterm_diidii (const int idir, const T func_a, const orbital a, const orbital b, const T zetb, const int n, T *cab)
	Helper for grid_prepare_pab_Di2.

template<typename T >
__device__ __inline__ void	prepare_pab_Di2 (const int ider, const orbital a, const orbital b, const T zeta, const T zetb, const T pab_val, const int n, T *cab)
	Implementation of function GRID_FUNC_{DXDX,DYDY,DZDZ}.

template<typename T >
__device__ __inline__ void	prepare_pab (const enum grid_func func, const orbital a, const orbital b, const T zeta, const T zetb, const T pab_val, const int n, T *cab)
	Transforms a given element of the density matrix according to func.

ldiffs_value	prepare_get_ldiffs (const enum grid_func func)
	Returns difference in angular momentum range for given func.

template<typename T >
__device__ __inline__ T	get_term (const orbital &a, const orbital &b, const int n, const T *cab)
	Returns matrix element cab[idx(b)][idx(a)].

template<typename T >
__device__ __inline__ T	get_force_a_normal (const orbital &a, const orbital &b, const int i, const T zeta, const int n, const T *cab)
	Returns i'th component of force on atom a for compute_tau=false.

template<bool compute_tau, typename T >
__device__ __inline__ double	get_force_a (const orbital &a, const orbital &b, const int i, const T zeta, const T zetb, const int n, const T *cab)
	Returns i'th component of force on atom a.

template<typename T >
__device__ __inline__ double	get_force_b_normal (const orbital &a, const orbital &b, const int i, const T zetb, const T rab[3], const int n, const T *cab)
	Returns i'th component of force on atom b for compute_tau=false.

template<bool compute_tau, typename T >
__device__ __inline__ T	get_force_b (const orbital &a, const orbital &b, const int i, const T zeta, const T zetb, const T rab[3], const int n, const T *cab)
	Returns i'th component of force on atom b.

template<typename T >
__device__ __inline__ double	get_virial_a_normal (const orbital &a, const orbital &b, const int i, const int j, const T zeta, const int n, const T *cab)
	Returns element i,j of virial on atom a for compute_tau=false.

template<bool compute_tau, typename T >
__device__ __inline__ T	get_virial_a (const orbital &a, const orbital &b, const int i, const int j, const T zeta, const T zetb, const int n, const T *cab)
	Returns element i,j of virial on atom a.

template<typename T >
__device__ __inline__ double	get_virial_b_normal (const orbital &a, const orbital &b, const int i, const int j, const T zetb, const T rab[3], const int n, const T *cab)
	Returns element i,j of virial on atom b for compute_tau=false.

template<bool compute_tau, typename T >
__device__ __inline__ double	get_virial_b (const orbital &a, const orbital &b, const int i, const int j, const T zeta, const T zetb, const T rab[3], const int n, const T *cab)
	Returns element i,j of virial on atom b.

template<bool compute_tau, typename T >
__device__ __inline__ T	get_hab (const orbital &a, const orbital &b, const T zeta, const T zetb, const int n, const T *cab)
	Returns element i,j of hab matrix.

ldiffs_value	process_get_ldiffs (bool calculate_forces, bool calculate_virial, bool compute_tau)
	Returns difference in angular momentum range for given flags.

Variables
__constant__ orbital	coset_inv [1330]

__constant__ int	binomial_coef [19][19]

Function Documentation

◆ fac()

__device__ __inline__ double rocm_backend::fac ( const int i )

Factorial function, e.g. fac(5) = 5! = 120.

Author: Ole Schuett

Definition at line 139 of file grid_hip_internal_header.h.

◆ ncoset()

__host__ __device__ __inline__ int rocm_backend::ncoset ( const int l )

Number of Cartesian orbitals up to given angular momentum quantum.

Author: Ole Schuett

Definition at line 164 of file grid_hip_internal_header.h.

◆ coset()

__host__ __device__ __inline__ int rocm_backend::coset	(	int	lx,
		int	ly,
		int	lz
	)

Maps three angular momentum components to a single zero based index.

Definition at line 176 of file grid_hip_internal_header.h.

◆ up()

__device__ __inline__ orbital rocm_backend::up	(	const int	i,
		const orbital &	a
	)

Increase i'th component of given orbital angular momentum.

Definition at line 188 of file grid_hip_internal_header.h.

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◆ down()

__inline__ __device__ orbital rocm_backend::down	(	const int	i,
		const orbital &	a
	)

Decrease i'th component of given orbital angular momentum.

Definition at line 197 of file grid_hip_internal_header.h.

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◆ idx()

__inline__ __device__ int rocm_backend::idx ( const orbital a )

Return coset index of given orbital angular momentum.

Definition at line 206 of file grid_hip_internal_header.h.

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◆ power()

__device__ __inline__ double rocm_backend::power	(	const double	x,
		const int	expo
	)

Definition at line 210 of file grid_hip_internal_header.h.

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◆ prep_term()

template<typename T = double>

__device__ __inline__ void rocm_backend::prep_term	(	const orbital	a,
		const orbital	b,
		const T	value,
		const int	n,
		T *	cab
	)

Adds given value to matrix element cab[idx(b)][idx(a)].

Definition at line 221 of file grid_hip_internal_header.h.

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◆ init_constant_memory()

static void rocm_backend::init_constant_memory ( )

inlinestatic

Initializes the device's constant memory.

Author: Ole Schuett

Definition at line 230 of file grid_hip_internal_header.h.

◆ compute_coordinates() [1/2]

__inline__ __device__ double3 rocm_backend::compute_coordinates	(	const double *__restrict__	dh_,
		const double	x,
		const double	y,
		const double	z
	)

Definition at line 288 of file grid_hip_internal_header.h.

◆ compute_coordinates() [2/2]

__inline__ __device__ float3 rocm_backend::compute_coordinates	(	const float *__restrict__	dh_,
		const float	x,
		const float	y,
		const float	z
	)

Definition at line 301 of file grid_hip_internal_header.h.

◆ compute_alpha()

template<typename T >

__inline__ __device__ void rocm_backend::compute_alpha	(	const smem_task< T > &	task,
		T *__restrict__	alpha
	)

Computes the polynomial expansion coefficients: (x-a)**lxa (x-b)**lxb -> sum_{ls} alpha(ls,lxa,lxb,1)*(x-p)**ls.

Definition at line 320 of file grid_hip_internal_header.h.

◆ convert_to_lattice_coordinates() [1/2]

__host__ __inline__ __device__ void rocm_backend::convert_to_lattice_coordinates	(	const double *	dh_inv_,
		const double3 *__restrict__ const	rp,
		double3 *__restrict__	rp_c
	)

Definition at line 356 of file grid_hip_internal_header.h.

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◆ convert_from_lattice_coordinates_to_cartesian() [1/2]

__host__ __inline__ __device__ void rocm_backend::convert_from_lattice_coordinates_to_cartesian	(	const double *__restrict__	dh_,
		const double3 *__restrict__ const	rp,
		double3 *__restrict__	rp_c
	)

Definition at line 365 of file grid_hip_internal_header.h.

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◆ convert_to_lattice_coordinates() [2/2]

__host__ __inline__ __device__ void rocm_backend::convert_to_lattice_coordinates	(	const float *	dh_inv_,
		const float3 *__restrict__ const	rp,
		float3 *__restrict__	rp_c
	)

Definition at line 374 of file grid_hip_internal_header.h.

◆ convert_from_lattice_coordinates_to_cartesian() [2/2]

__host__ __inline__ __device__ void rocm_backend::convert_from_lattice_coordinates_to_cartesian	(	const float *__restrict__	dh_,
		const float3 *__restrict__ const	rp,
		float3 *__restrict__	rp_c
	)

Definition at line 383 of file grid_hip_internal_header.h.

◆ compute_cube_properties()

template<typename T , typename T3 , bool orthorhombic_>

__inline__ T rocm_backend::compute_cube_properties	(	const T	radius,
		const T *const __restrict__	dh_,
		const T *const __restrict__	dh_inv_,
		const T3 *__restrict__	rp,
		T3 *__restrict__	roffset,
		int3 *__restrict__	cubecenter,
		int3 *__restrict__	lb_cube,
		int3 *__restrict__	cube_size
	)

Definition at line 392 of file grid_hip_internal_header.h.

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◆ compute_window_size()

__inline__ __device__ void rocm_backend::compute_window_size	(	const int *const	grid_size,
		const int	border_mask,
		const int *	border_width,
		int3 *const	window_size,
		int3 *const	window_shift
	)

Definition at line 526 of file grid_hip_internal_header.h.

◆ cab_to_cxyz()

template<typename T >

__device__ static __inline__ void rocm_backend::cab_to_cxyz	(	const smem_task< T > &	task,
		const T *__restrict__	alpha,
		const T *__restrict__	cab,
		T *__restrict__	cxyz
	)

static

Transforms coefficients C_ab into C_xyz.

Definition at line 558 of file grid_hip_internal_header.h.

◆ cxyz_to_cab()

template<typename T >

__device__ static __inline__ void rocm_backend::cxyz_to_cab	(	const smem_task< T > &	task,
		const T *__restrict__	alpha,
		const T *__restrict__	cxyz,
		T *__restrict__	cab
	)

static

Transforms coefficients C_xyz into C_ab.

Definition at line 609 of file grid_hip_internal_header.h.

◆ fill_smem_task_reduced()

template<typename T , typename T3 >

__device__ __inline__ void rocm_backend::fill_smem_task_reduced	(	const kernel_params &	dev,
		const int	task_id,
		smem_task_reduced< T, T3 > &	task
	)

Copies a task from global to shared memory.

Definition at line 661 of file grid_hip_internal_header.h.

◆ fill_smem_task_coef()

template<typename T >

__device__ __inline__ void rocm_backend::fill_smem_task_coef	(	const kernel_params &	dev,
		const int	task_id,
		smem_task< T > &	task
	)

Copies a task from global to shared memory and does precomputations.

Definition at line 701 of file grid_hip_internal_header.h.

◆ prepare_pab_AB()

template<typename T >

__device__ __inline__ void rocm_backend::prepare_pab_AB	(	const orbital	a,
		const orbital	b,
		const T	pab_val,
		const int	n,
		T *	cab
	)

Implementation of function GRID_FUNC_AB, ie. identity transformation.

Definition at line 25 of file grid_hip_prepare_pab.h.

◆ prepare_pab_DADB()

template<typename T >

__device__ __inline__ void rocm_backend::prepare_pab_DADB	(	const orbital	a,
		const orbital	b,
		const T	zeta,
		const T	zetb,
		const T	pab_val,
		const int	n,
		T *	cab
	)

Implementation of function GRID_FUNC_DADB.

Definition at line 38 of file grid_hip_prepare_pab.h.

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◆ prepare_pab_ADBmDAB()

template<typename T >

__device__ void rocm_backend::prepare_pab_ADBmDAB	(	const int	idir,
		const orbital	a,
		const orbital	b,
		const T	zeta,
		const T	zetb,
		const T	pab_val,
		const int	n,
		T *	cab
	)

Implementation of function GRID_FUNC_ADBmDAB_{X,Y,Z}.

Definition at line 59 of file grid_hip_prepare_pab.h.

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◆ prepare_pab_ARDBmDARB()

template<typename T >

__device__ void rocm_backend::prepare_pab_ARDBmDARB	(	const int	idir,
		const int	ir,
		const orbital	a,
		const orbital	b,
		const T	zeta,
		const T	zetb,
		const T	pab_val,
		const int	n,
		T *	cab
	)

Implementation of function GRID_FUNC_ARDBmDARB_{X,Y,Z}{X,Y,Z}.

Definition at line 80 of file grid_hip_prepare_pab.h.

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◆ prepare_pab_DABpADB()

template<typename T >

__device__ void rocm_backend::prepare_pab_DABpADB	(	const int	idir,
		const orbital	a,
		const orbital	b,
		const T	zeta,
		const T	zetb,
		const T	pab_val,
		const int	n,
		T *	cab
	)

Implementation of function GRID_FUNC_DABpADB_{X,Y,Z}.

Author: Ole Schuett

Definition at line 105 of file grid_hip_prepare_pab.h.

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◆ prepare_pab_Di()

template<typename T >

__device__ __inline__ void rocm_backend::prepare_pab_Di	(	const int	ider,
		const orbital	a,
		const orbital	b,
		const T	zeta,
		const T	zetb,
		const T	pab_val,
		const int	n,
		T *	cab
	)

Implementation of function GRID_FUNC_{DX,DY,DZ}.

Author: Ole Schuett

Definition at line 128 of file grid_hip_prepare_pab.h.

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◆ oneterm_dijdij()

template<typename T >

__device__ __inline__ void rocm_backend::oneterm_dijdij	(	const int	idir,
		const T	func_a,
		const orbital	a,
		const orbital	b,
		const T	zetb,
		const int	n,
		T *	cab
	)

Helper for grid_prepare_pab_DiDj.

Definition at line 152 of file grid_hip_prepare_pab.h.

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◆ prepare_pab_DiDj()

template<typename T >

__device__ __inline__ void rocm_backend::prepare_pab_DiDj	(	const int	ider1,
		const int	ider2,
		const orbital	a,
		const orbital	b,
		const T	zeta,
		const T	zetb,
		const T	pab_val,
		const int	n,
		T *	cab
	)

Implementation of function GRID_FUNC_{DXDY,DYDZ,DZDX}.

Author: Ole Schuett

Definition at line 182 of file grid_hip_prepare_pab.h.

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◆ oneterm_diidii()

template<typename T >

__device__ void rocm_backend::oneterm_diidii	(	const int	idir,
		const T	func_a,
		const orbital	a,
		const orbital	b,
		const T	zetb,
		const int	n,
		T *	cab
	)

Helper for grid_prepare_pab_Di2.

Author: Ole Schuett

Definition at line 209 of file grid_hip_prepare_pab.h.

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◆ prepare_pab_Di2()

template<typename T >

__device__ __inline__ void rocm_backend::prepare_pab_Di2	(	const int	ider,
		const orbital	a,
		const orbital	b,
		const T	zeta,
		const T	zetb,
		const T	pab_val,
		const int	n,
		T *	cab
	)

Implementation of function GRID_FUNC_{DXDX,DYDY,DZDZ}.

Definition at line 224 of file grid_hip_prepare_pab.h.

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◆ prepare_pab()

template<typename T >

__device__ __inline__ void rocm_backend::prepare_pab	(	const enum grid_func	func,
		const orbital	a,
		const orbital	b,
		const T	zeta,
		const T	zetb,
		const T	pab_val,
		const int	n,
		T *	cab
	)

Transforms a given element of the density matrix according to func.

Parameters

func	Transformation function to apply, one of GRID_FUNC_*.
{a,b}	Orbital angular momenta.
zet_{a,b}	Gaussian exponents.
pab_val	Input matrix element of pab.
n	Leading dimensions of output matrix cab.
cab	Output matrix.

Definition at line 252 of file grid_hip_prepare_pab.h.

◆ prepare_get_ldiffs()

ldiffs_value rocm_backend::prepare_get_ldiffs ( const enum grid_func func )

inline

Returns difference in angular momentum range for given func.

Author: Ole Schuett

Definition at line 344 of file grid_hip_prepare_pab.h.

◆ get_term()

template<typename T >

__device__ __inline__ T rocm_backend::get_term	(	const orbital &	a,
		const orbital &	b,
		const int	n,
		const T *	cab
	)

Returns matrix element cab[idx(b)][idx(a)].

Author: Ole Schuett

Definition at line 27 of file grid_hip_process_vab.h.

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◆ get_force_a_normal()

template<typename T >

__device__ __inline__ T rocm_backend::get_force_a_normal	(	const orbital &	a,
		const orbital &	b,
		const int	i,
		const T	zeta,
		const int	n,
		const T *	cab
	)

Returns i'th component of force on atom a for compute_tau=false.

Author: Ole Schuett

Definition at line 37 of file grid_hip_process_vab.h.

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◆ get_force_a()

template<bool compute_tau, typename T >

__device__ __inline__ double rocm_backend::get_force_a	(	const orbital &	a,
		const orbital &	b,
		const int	i,
		const T	zeta,
		const T	zetb,
		const int	n,
		const T *	cab
	)

Returns i'th component of force on atom a.

Author: Ole Schuett

Definition at line 51 of file grid_hip_process_vab.h.

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◆ get_force_b_normal()

template<typename T >

__device__ __inline__ double rocm_backend::get_force_b_normal	(	const orbital &	a,
		const orbital &	b,
		const int	i,
		const T	zetb,
		const T	rab[3],
		const int	n,
		const T *	cab
	)

Returns i'th component of force on atom b for compute_tau=false.

Author: Ole Schuett

Definition at line 81 of file grid_hip_process_vab.h.

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◆ get_force_b()

template<bool compute_tau, typename T >

__device__ __inline__ T rocm_backend::get_force_b	(	const orbital &	a,
		const orbital &	b,
		const int	i,
		const T	zeta,
		const T	zetb,
		const T	rab[3],
		const int	n,
		const T *	cab
	)

Returns i'th component of force on atom b.

Author: Ole Schuett

Definition at line 94 of file grid_hip_process_vab.h.

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◆ get_virial_a_normal()

template<typename T >

__device__ __inline__ double rocm_backend::get_virial_a_normal	(	const orbital &	a,
		const orbital &	b,
		const int	i,
		const int	j,
		const T	zeta,
		const int	n,
		const T *	cab
	)

Returns element i,j of virial on atom a for compute_tau=false.

Author: Ole Schuett

Definition at line 125 of file grid_hip_process_vab.h.

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◆ get_virial_a()

template<bool compute_tau, typename T >

__device__ __inline__ T rocm_backend::get_virial_a	(	const orbital &	a,
		const orbital &	b,
		const int	i,
		const int	j,
		const T	zeta,
		const T	zetb,
		const int	n,
		const T *	cab
	)

Returns element i,j of virial on atom a.

Author: Ole Schuett

Definition at line 136 of file grid_hip_process_vab.h.

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◆ get_virial_b_normal()

template<typename T >

__device__ __inline__ double rocm_backend::get_virial_b_normal	(	const orbital &	a,
		const orbital &	b,
		const int	i,
		const int	j,
		const T	zetb,
		const T	rab[3],
		const int	n,
		const T *	cab
	)

Returns element i,j of virial on atom b for compute_tau=false.

Author: Ole Schuett

Definition at line 168 of file grid_hip_process_vab.h.

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◆ get_virial_b()

template<bool compute_tau, typename T >

__device__ __inline__ double rocm_backend::get_virial_b	(	const orbital &	a,
		const orbital &	b,
		const int	i,
		const int	j,
		const T	zeta,
		const T	zetb,
		const T	rab[3],
		const int	n,
		const T *	cab
	)

Returns element i,j of virial on atom b.

Author: Ole Schuett

Definition at line 186 of file grid_hip_process_vab.h.

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◆ get_hab()

template<bool compute_tau, typename T >

__device__ __inline__ T rocm_backend::get_hab	(	const orbital &	a,
		const orbital &	b,
		const T	zeta,
		const T	zetb,
		const int	n,
		const T *	cab
	)

Returns element i,j of hab matrix.

Author: Ole Schuett

Definition at line 217 of file grid_hip_process_vab.h.

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◆ process_get_ldiffs()

ldiffs_value rocm_backend::process_get_ldiffs	(	bool	calculate_forces,
		bool	calculate_virial,
		bool	compute_tau
	)

inline

Returns difference in angular momentum range for given flags.

Definition at line 241 of file grid_hip_process_vab.h.

Variable Documentation

◆ coset_inv

__constant__ orbital rocm_backend::coset_inv[1330]

Definition at line 63 of file grid_hip_internal_header.h.

◆ binomial_coef

__constant__ int rocm_backend::binomial_coef[19][19]

Definition at line 64 of file grid_hip_internal_header.h.

Data Structures

Functions

Variables

Function Documentation

◆ fac()

◆ ncoset()

◆ coset()

◆ up()

◆ down()

◆ idx()

◆ power()

◆ prep_term()

◆ init_constant_memory()

◆ compute_coordinates() [1/2]

◆ compute_coordinates() [2/2]

◆ compute_alpha()

◆ convert_to_lattice_coordinates() [1/2]

◆ convert_from_lattice_coordinates_to_cartesian() [1/2]

◆ convert_to_lattice_coordinates() [2/2]

◆ convert_from_lattice_coordinates_to_cartesian() [2/2]

◆ compute_cube_properties()

◆ compute_window_size()

◆ cab_to_cxyz()

◆ cxyz_to_cab()

◆ fill_smem_task_reduced()

◆ fill_smem_task_coef()

◆ prepare_pab_AB()

◆ prepare_pab_DADB()

◆ prepare_pab_ADBmDAB()

◆ prepare_pab_ARDBmDARB()

◆ prepare_pab_DABpADB()

◆ prepare_pab_Di()

◆ oneterm_dijdij()

◆ prepare_pab_DiDj()

◆ oneterm_diidii()

◆ prepare_pab_Di2()

◆ prepare_pab()

◆ prepare_get_ldiffs()

◆ get_term()

◆ get_force_a_normal()

◆ get_force_a()

◆ get_force_b_normal()

◆ get_force_b()

◆ get_virial_a_normal()

◆ get_virial_a()

◆ get_virial_b_normal()

◆ get_virial_b()

◆ get_hab()

◆ process_get_ldiffs()

Variable Documentation

◆ coset_inv

◆ binomial_coef