dotcode_wavefunction.h

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/**Provides basic routines for getting and using a dotcode wavefunction.
 

    Copyright (C) 2011 Joseph Pingenot

    This program is free software: you can redistribute it and/or modify
    it under the terms of the GNU Affero General Public License as published by
    the Free Software Foundation, either version 3 of the License, or
    (at your option) any later version.

    This program is distributed in the hope that it will be useful,
    but WITHOUT ANY WARRANTY; without even the implied warranty of
    MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
    GNU Affero General Public License for more details.

    You should have received a copy of the GNU Affero General Public License
    along with this program.  If not, see <http://www.gnu.org/licenses/>.

*/

#include <libpostproc/lp_wavefunction.h>
#include <libdotcode/gcc_hints.h>

#ifndef ____LIBDOTCODE_DOTCODE_WAVEFUNCTION_H___
#define ____LIBDOTCODE_DOTCODE_WAVEFUNCTION_H___

/**frees a wavefunction and its resources
 *\param wf wavefunction to free
 */
void dotcode_wavefunction_free(struct wavefunction *wf);
/**Only frees the resources within the wavefunction struct, not the wavefunction struct itself.
 *\param wf wavefunction to free
 */
void dotcode_wavefunction_free_resources(struct wavefunction* wf);

/**Gets the index into the storage member for a wavefunction, or for a density
 *\param x x index component
 *\param y y index component
 *\param z z index component
 *\param b band index component
 *\param im 1 if imaginary component is wanted; 0 else.
 *\param Nx Number of x sites
 *\param Ny Number of y sites
 *\param Nb Number of bands
 *\returns long unsigned int, which is the address in the storage
 *array.
 *\note there is no error checking, for speed purposes. E.g. if im is
 *3, it'll just be blindly used as a 3 and you'll be addressing the
 *imaginary component of the next index.
 *\note Nz is not needed.
 */
___const long unsigned int get_wavefunction_storage_index_(unsigned int x, unsigned y, unsigned z, unsigned im, unsigned b, unsigned Nx, unsigned Ny, unsigned Nb);

/**Gets the storage address for a specified index; just de-reference to get or set the value
 *\note args are the same as get_wavefunction_storage_index_
 *\return pointer to the double at the specified location.
 */
double* get_wavefunction_storage_(unsigned int x, unsigned int y, unsigned int z, unsigned int im, unsigned int b, struct wavefunction* wf);
/**Gets the storage address for a specified index (but const); just de-reference to get the value
 *\note args are the same as get_wavefunction_storage_index_
 *\return pointer (const) to the double at the specified location.
 */
const double* get_wavefunction_storage_c_(unsigned int x, unsigned int y, unsigned int z, unsigned int im, unsigned int b, const struct wavefunction* wf);

/**Gets the probability density within the specified band
 *\param wf the wavefunction to get the density out of
 *\param band band to use
 *\return struct density with the probability density across the distribution
 *\note that the density retains the LAPACK-like implicit multiplication by dx^3.
 */
struct density* dotcode_wavefunction_get_density_in_band(const struct wavefunction* wf, int band);



#endif