grid_process_vab.h File Reference

#include <stdbool.h>

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Data Structures
struct	process_ldiffs
	Differences in angular momentum. More...

Macros
#define	GRID_DEVICE

Functions
static GRID_DEVICE double	cab_get (const cab_store *cab, const orbital a, const orbital b)
	Returns matrix element cab[idx(b)][idx(a)]. This function has to be implemented by the importing compilation unit. A simple implementation is just: returns cab[idx(b) * n1 + idx(a)];. More...
static GRID_DEVICE double	get_force_a_normal (const orbital a, const orbital b, const int i, const double zeta, const cab_store *cab)
	Returns i'th component of force on atom a for compute_tau=false. More...
static GRID_DEVICE double	get_force_a (const orbital a, const orbital b, const int i, const double zeta, const double zetb, const cab_store *cab, const bool compute_tau)
	Returns i'th component of force on atom a. More...
static GRID_DEVICE double	get_force_b_normal (const orbital a, const orbital b, const int i, const double zetb, const double rab[3], const cab_store *cab)
	Returns i'th component of force on atom b for compute_tau=false. More...
static GRID_DEVICE double	get_force_b (const orbital a, const orbital b, const int i, const double zeta, const double zetb, const double rab[3], const cab_store *cab, const bool compute_tau)
	Returns i'th component of force on atom b. More...
static GRID_DEVICE double	get_virial_a_normal (const orbital a, const orbital b, const int i, const int j, const double zeta, const cab_store *cab)
	Returns element i,j of virial on atom a for compute_tau=false. More...
static GRID_DEVICE double	get_virial_a (const orbital a, const orbital b, const int i, const int j, const double zeta, const double zetb, const cab_store *cab, const bool compute_tau)
	Returns element i,j of virial on atom a. More...
static GRID_DEVICE double	get_virial_b_normal (const orbital a, const orbital b, const int i, const int j, const double zetb, const double rab[3], const cab_store *cab)
	Returns element i,j of virial on atom b for compute_tau=false. More...
static GRID_DEVICE double	get_virial_b (const orbital a, const orbital b, const int i, const int j, const double zeta, const double zetb, const double rab[3], const cab_store *cab, const bool compute_tau)
	Returns element i,j of virial on atom b. More...
static GRID_DEVICE double	get_hab (const orbital a, const orbital b, const double zeta, const double zetb, const cab_store *cab, const bool compute_tau)
	Returns element i,j of hab matrix. More...
static process_ldiffs	process_get_ldiffs (bool calculate_forces, bool calculate_virial, bool compute_tau)
	Returns difference in angular momentum range for given flags. More...

Macro Definition Documentation

GRID_DEVICE

#define GRID_DEVICE

Definition at line 13 of file grid_process_vab.h.

Function Documentation

cab_get()

static GRID_DEVICE double cab_get ( const cab_store *  cab, const orbital  a, const orbital  b  )

inlinestatic

Returns matrix element cab[idx(b)][idx(a)]. This function has to be implemented by the importing compilation unit. A simple implementation is just: returns cab[idx(b) * n1 + idx(a)];.

Author

Ole Schuett

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get_force_a_normal()

static GRID_DEVICE double get_force_a_normal ( const orbital  a, const orbital  b, const int  i, const double  zeta, const cab_store *  cab  )

inlinestatic

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

Author

Ole Schuett

Definition at line 30 of file grid_process_vab.h.

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get_force_a()

static GRID_DEVICE double get_force_a ( const orbital  a, const orbital  b, const int  i, const double  zeta, const double  zetb, const cab_store *  cab, const bool  compute_tau  )

inlinestatic

Returns i'th component of force on atom a.

Author

Ole Schuett

Definition at line 42 of file grid_process_vab.h.

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get_force_b_normal()

static GRID_DEVICE double get_force_b_normal ( const orbital  a, const orbital  b, const int  i, const double  zetb, const double  rab[3], const cab_store *  cab  )

inlinestatic

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

Author

Ole Schuett

Definition at line 67 of file grid_process_vab.h.

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get_force_b()

static GRID_DEVICE double get_force_b ( const orbital  a, const orbital  b, const int  i, const double  zeta, const double  zetb, const double  rab[3], const cab_store *  cab, const bool  compute_tau  )

inlinestatic

Returns i'th component of force on atom b.

Author

Ole Schuett

Definition at line 81 of file grid_process_vab.h.

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get_virial_a_normal()

static GRID_DEVICE double get_virial_a_normal ( const orbital  a, const orbital  b, const int  i, const int  j, const double  zeta, const cab_store *  cab  )

inlinestatic

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

Author

Ole Schuett

Definition at line 107 of file grid_process_vab.h.

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get_virial_a()

static GRID_DEVICE double get_virial_a ( const orbital  a, const orbital  b, const int  i, const int  j, const double  zeta, const double  zetb, const cab_store *  cab, const bool  compute_tau  )

inlinestatic

Returns element i,j of virial on atom a.

Author

Ole Schuett

Definition at line 118 of file grid_process_vab.h.

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get_virial_b_normal()

static GRID_DEVICE double get_virial_b_normal ( const orbital  a, const orbital  b, const int  i, const int  j, const double  zetb, const double  rab[3], const cab_store *  cab  )

inlinestatic

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

Author

Ole Schuett

Definition at line 145 of file grid_process_vab.h.

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get_virial_b()

static GRID_DEVICE double get_virial_b ( const orbital  a, const orbital  b, const int  i, const int  j, const double  zeta, const double  zetb, const double  rab[3], const cab_store *  cab, const bool  compute_tau  )

inlinestatic

Returns element i,j of virial on atom b.

Author

Ole Schuett

Definition at line 162 of file grid_process_vab.h.

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get_hab()

static GRID_DEVICE double get_hab ( const orbital  a, const orbital  b, const double  zeta, const double  zetb, const cab_store *  cab, const bool  compute_tau  )

inlinestatic

Returns element i,j of hab matrix.

Author

Ole Schuett

Definition at line 189 of file grid_process_vab.h.

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process_get_ldiffs()

static process_ldiffs process_get_ldiffs ( bool  calculate_forces, bool  calculate_virial, bool  compute_tau  )

static

Returns difference in angular momentum range for given flags.

Author

Ole Schuett

Definition at line 222 of file grid_process_vab.h.

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