wavefunction.h

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/*
** wavefunction.h
** 
** Stuff to deal with generalized wavefunctions.
Copyright (C) 2009 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/>.
** Made by Johnny Q. Hacker
** Login   <solarion@borkborkbork>
** 
** Started on  Thu Mar 26 11:46:38 2009 Johnny Q. Hacker
** Last update Thu Mar 26 11:46:38 2009 Johnny Q. Hacker
*/

#ifndef ___WAVEFUNCTION_H__
#define ___WAVEFUNCTION_H__

#include <libmodeling/bands.h>

#ifdef __cplusplus
extern "C" {
#endif


  struct mstar_wavefunction_point_1d {
    double x;
    double re;
    double im;
  };

  struct mstar_wavefunction_1d {
    int N;
    struct mstar_wavefunction_point_1d *points;
  };

  /**
   *Gets a wavefunction that's been normalized to *integrate* to 1.
   \param wf a LAPACK-normalized wavefunction, that is, a wavefunction which *sums* to 1 (i.e. each point has been multiplied by the square root of the grid spacing)
   */
  struct mstar_wavefunction_1d* mstar_wavefunction_1d_from_LAPACK_normlized(const struct mstar_wavefunction_1d* wf);

  /*!
   *\brief generate an effective mass wavefunc that's just a gaussian
   *\param N number of points in the wavefunc
   *\param minx minium x to evaluate at
   *\param maxx maximum x to evaluate at
   *\param sigma sigma to be used in evaluating the Gaußian
   *\return 1D effective mass Gaußian wavefunction
   */
  struct mstar_wavefunction_1d* mstar_wavefunction_1d_new_gaussian(int N, double minx, double maxx, double sigma);

  /*!
   *\brief allocate an effective mass wavefunction
   *\param N number of points in the wavefunc
   *\return an empty wavefunction with N points
   */
  struct mstar_wavefunction_1d* mstar_wavefunction_1d_new(int N);
  /*!
   *\brief de-allocate an effective mass wavefunction
   *\param wf the wavefunction to be freed
   */
  void mstar_wavefunction_1d_free(struct mstar_wavefunction_1d* wf);

  /*Repacks into 3 arrays: x, re, and im, for postprocessing, e.g. GSL*/
  void mstar_wavefunction_1d_repack(const struct mstar_wavefunction_1d* wf, double **x, double **re, double **im, short int convert_lapack_to_density_normalization);

#ifdef __cplusplus
}
#endif


#endif