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Orbital Class Reference

The Orbital class, which stores orbitals, SCF energies, etc. for a single timestep. More...

#include <Orbital.h>

List of all members.

Public Methods

Orbital (const float *atompos, const float *wave_function, const float *basis, const basis_atom_t *bset, const int *types, const int *atom_sort, const int *atom_basis, const float **norm_factors, const int *num_shells_per_atom, const int *num_prim_per_shell, const int *orbital_symmetry, int numatoms, int numtypes, int num_wave_f, int num_basis_funcs, int orbid)

constructor. More...

~Orbital (void)

destructor. More...

int total_shells ()

int num_types (void)

int max_primitives (void)

Return the max number of primitives that occur in a basis function. More...

int max_shell_type (void)

Return maximum shell type contained in the orbital. More...

int max_wave_f_count (void)

Count the max number of wave_f accesses for the shell types contained in this orbital. More...

const float * get_origin ()

Get the grid origin. More...

const float * get_gridsize ()

Get the side lengths of the grid in Angstrom. More...

const int * get_numvoxels ()

Get the number of voxels in each dimension. More...

void get_grid_axes (float xaxis[3], float yaxis[3], float zaxis[3])

Get the axes of the volumetric grid as defined in volumetric_t. More...

float get_resolution ()

Get the grid resolution, i.e. the side length of a voxel. More...

void set_grid (float newori[3], float newdim[3], float voxelsize)

Set the grid size and resolution The given grid dimensions will be rounded to a multiple of the voxel size. More...

void set_resolution (float voxelsize)

Change the resolution of the grid. More...

float * get_grid_data ()

Get a pointer to the raw volumetric data. More...

int set_grid_to_bbox (const float *pos, float padding, float resolution)

Sets the grid dimensions to the bounding box of the given set of atoms *pos including a padding in all dimensions. The resulting grid dimensions will be rounded to a multiple of the voxel size. More...

void find_optimal_grid (float threshold, int minstepsize, int maxstepsize)

Optimize position and dimension of current grid so that all orbital values higher than threshold are contained in the grid. More...

int check_plane (int w, float threshold, int minstepsize, int &stepsize)

Check if all values in the boundary plane given by dir are below threshold. If not, jump back, decrease the stepsize and test again. Helper function for find_optimal_grid(). More...

void normalize_wavefunction (const float *wfn)

Multiply wavefunction coefficients with the basis set normalization factors. More...

int calculate_mo (DrawMolecule *mol, int density)

Compute the volumetric data for the orbital. More...

float evaluate_grid_point (float grid_x, float grid_y, float grid_z)

Compute the volumetric data for given point in space. More...

double flops_per_gridpoint ()

Compute total FLOPS executed for a single gridpoint. More...

void print_wavefunction ()

Detailed Description

The Orbital class, which stores orbitals, SCF energies, etc. for a single timestep.

Definition at line 31 of file Orbital.h.

Constructor & Destructor Documentation

Orbital::Orbital ( const float * atompos,

const float * wave_function,

const float * basis,

const basis_atom_t * bset,

const int * types,

const int * atom_sort,

const int * atom_basis,

const float ** norm_factors,

const int * num_shells_per_atom,

const int * num_prim_per_shell,

const int * orbital_symmetry,

int numatoms,

int numtypes,

int num_wave_f,

int num_basis_funcs,

int orbid

)

constructor.

Definition at line 167 of file Orbital.C.
References normalize_wavefunction, and NULL.

Orbital::~Orbital ( void )

destructor.

Definition at line 207 of file Orbital.C.

Member Function Documentation

int Orbital::calculate_mo ( DrawMolecule * mol,

int density

)

Compute the volumetric data for the orbital.

Definition at line 501 of file Orbital.C.
References DrawMolecule::app, CPU_AVX2, CPU_AVX512ER, CPU_AVX512F, DrawMolecule::cpu_threadpool, VMDApp::cpucaps, DrawMolecule::cuda_devpool, evaluate_grid_fast, wkf_cpu_caps_struct::flags, flops_per_gridpoint, G_SHELL, max_primitives, max_shell_type, NULL, PROFILE_POP_RANGE, PROFILE_PUSH_RANGE, total_shells, VECPADMASK, vmd_cl_get_platform_index, vmd_cuda_evaluate_orbital_grid, vmd_opencl_create_orbital_handle, vmd_opencl_destroy_orbital_handle, vmd_opencl_evaluate_orbital_grid, VMDORBUSETHRPOOL, wkf_thread_numprocessors, wkf_timer_create, wkf_timer_destroy, wkf_timer_start, wkf_timer_stop, wkf_timer_time, and wkf_timerhandle.

int Orbital::check_plane ( int w,

float threshold,

int minstepsize,

int & stepsize

)

Check if all values in the boundary plane given by dir are below threshold. If not, jump back, decrease the stepsize and test again. Helper function for find_optimal_grid().

Definition at line 335 of file Orbital.C.
References threshold.
Referenced by find_optimal_grid.

float Orbital::evaluate_grid_point ( float grid_x,

float grid_y,

float grid_z

)

Compute the volumetric data for given point in space.

Definition at line 718 of file Orbital.C.
References ANGS_TO_BOHR.
Referenced by evaluate_grid_sve.

void Orbital::find_optimal_grid ( float threshold,

int minstepsize,

int maxstepsize

)

Optimize position and dimension of current grid so that all orbital values higher than threshold are contained in the grid.

Definition at line 439 of file Orbital.C.
References check_plane, threshold, XNEG, XPOS, YNEG, YPOS, ZNEG, and ZPOS.

double Orbital::flops_per_gridpoint ( )

Compute total FLOPS executed for a single gridpoint.

Definition at line 854 of file Orbital.C.
References D_SHELL, F_SHELL, G_SHELL, P_SHELL, and S_SHELL.
Referenced by calculate_mo.

void Orbital::get_grid_axes ( float xaxis[3],

float yaxis[3],

float zaxis[3]

) [inline]

Get the axes of the volumetric grid as defined in volumetric_t.

Definition at line 130 of file Orbital.h.

float* Orbital::get_grid_data ( ) [inline]

Get a pointer to the raw volumetric data.

Definition at line 149 of file Orbital.h.

const float* Orbital::get_gridsize ( ) [inline]

Get the side lengths of the grid in Angstrom.

Definition at line 124 of file Orbital.h.

const int* Orbital::get_numvoxels ( ) [inline]

Get the number of voxels in each dimension.

Definition at line 127 of file Orbital.h.

const float* Orbital::get_origin ( ) [inline]

Get the grid origin.

Definition at line 121 of file Orbital.h.

float Orbital::get_resolution ( ) [inline]

Get the grid resolution, i.e. the side length of a voxel.

Definition at line 138 of file Orbital.h.

int Orbital::max_primitives ( void )

Return the max number of primitives that occur in a basis function.

Definition at line 786 of file Orbital.C.
Referenced by calculate_mo.

int Orbital::max_shell_type ( void )

Return maximum shell type contained in the orbital.

Definition at line 805 of file Orbital.C.
Referenced by calculate_mo.

int Orbital::max_wave_f_count ( void )

Count the max number of wave_f accesses for the shell types contained in this orbital.

Definition at line 826 of file Orbital.C.

void Orbital::normalize_wavefunction ( const float * wfn )

Multiply wavefunction coefficients with the basis set normalization factors.

Definition at line 220 of file Orbital.C.
References shell_t::num_cart_func, basis_atom_t::numshells, basis_atom_t::shell, and shell_t::type.
Referenced by Orbital.

int Orbital::num_types ( void ) [inline]

Definition at line 108 of file Orbital.h.

void Orbital::print_wavefunction ( )

Definition at line 2173 of file Orbital.C.
References basis_atom_t::shell, and shell_t::type.

void Orbital::set_grid ( float newori[3],

float newdim[3],

float voxelsize

)

Set the grid size and resolution The given grid dimensions will be rounded to a multiple of the voxel size.

Definition at line 305 of file Orbital.C.
References set_resolution.

int Orbital::set_grid_to_bbox ( const float * pos,

float padding,

float resolution

)

Sets the grid dimensions to the bounding box of the given set of atoms *pos including a padding in all dimensions. The resulting grid dimensions will be rounded to a multiple of the voxel size.

Definition at line 264 of file Orbital.C.
References set_resolution.

void Orbital::set_resolution ( float voxelsize )

Change the resolution of the grid.

Definition at line 316 of file Orbital.C.
Referenced by set_grid, and set_grid_to_bbox.

int Orbital::total_shells ( ) [inline]

Definition at line 97 of file Orbital.h.
Referenced by calculate_mo.

The documentation for this class was generated from the following files:

Generated on Fri Nov 8 02:47:15 2024 for VMD (current) by

Public Methods
	Orbital (const float atompos, const float wave_function, const float basis, const basis_atom_t bset, const int types, const int atom_sort, const int atom_basis, const float norm_factors, const int num_shells_per_atom, const int num_prim_per_shell, const int orbital_symmetry, int numatoms, int numtypes, int num_wave_f, int num_basis_funcs, int orbid)
	constructor. More...
	~Orbital (void)
	destructor. More...
int	total_shells ()
int	num_types (void)
int	max_primitives (void)
	Return the max number of primitives that occur in a basis function. More...
int	max_shell_type (void)
	Return maximum shell type contained in the orbital. More...
int	max_wave_f_count (void)
	Count the max number of wave_f accesses for the shell types contained in this orbital. More...
const float *	get_origin ()
	Get the grid origin. More...
const float *	get_gridsize ()
	Get the side lengths of the grid in Angstrom. More...
const int *	get_numvoxels ()
	Get the number of voxels in each dimension. More...
void	get_grid_axes (float xaxis[3], float yaxis[3], float zaxis[3])
	Get the axes of the volumetric grid as defined in volumetric_t. More...
float	get_resolution ()
	Get the grid resolution, i.e. the side length of a voxel. More...
void	set_grid (float newori[3], float newdim[3], float voxelsize)
	Set the grid size and resolution The given grid dimensions will be rounded to a multiple of the voxel size. More...
void	set_resolution (float voxelsize)
	Change the resolution of the grid. More...
float *	get_grid_data ()
	Get a pointer to the raw volumetric data. More...
int	set_grid_to_bbox (const float *pos, float padding, float resolution)
	Sets the grid dimensions to the bounding box of the given set of atoms pos including a padding in all dimensions. The resulting grid dimensions will be rounded to a multiple of the voxel size.* More...
void	find_optimal_grid (float threshold, int minstepsize, int maxstepsize)
	Optimize position and dimension of current grid so that all orbital values higher than threshold are contained in the grid. More...
int	check_plane (int w, float threshold, int minstepsize, int &stepsize)
	Check if all values in the boundary plane given by dir are below threshold. If not, jump back, decrease the stepsize and test again. Helper function for find_optimal_grid(). More...
void	normalize_wavefunction (const float *wfn)
	Multiply wavefunction coefficients with the basis set normalization factors. More...
int	calculate_mo (DrawMolecule *mol, int density)
	Compute the volumetric data for the orbital. More...
float	evaluate_grid_point (float grid_x, float grid_y, float grid_z)
	Compute the volumetric data for given point in space. More...
double	flops_per_gridpoint ()
	Compute total FLOPS executed for a single gridpoint. More...
void	print_wavefunction ()