wavefunction_cartesian_effective_mass.h++

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/*
 *Provides a nice class to house an effective mass wavefunction.

    Copyright (C) 2010 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/>.

*/

#ifndef ___WAVEFUNCTION_CARTESIAN_EFFECTIVE_MASS_HXX___
#define ___WAVEFUNCTION_CARTESIAN_EFFECTIVE_MASS_HXX___

#include <glib.h>
#include <libkdotp/gcc_hints.h>
#include <libkdotp/hamiltonian_cartesian_effective_mass.h++>
#include <libpostproc/density_1d.h>
#include <libpostproc/fftw_wavefunc.h>

namespace kdotp {
  namespace libkdotp {
    namespace wavefunction {

      /**Class to deal with eigenfunctions of effective mass Hamiltonians
       *\note a "block" is as returned by LAPACK; N eigenvectors, placed into an array one after the other (index with L*eigvec + i)
       */
      class cartesian_effective_mass {
      public:
  /**The wavefunction*/
  double* wf;
  /**The energy of this wavefunction*/
  double E;
  /**Grid spacing*/
  double dx;
  /**Number of grid sites*/
  unsigned int L;
  /**Constructor from a block of eigenvectors
   */
  cartesian_effective_mass(double* eigenvector_block, unsigned int eigvec, double dx, unsigned int L, double energy);
      };

      /**Gets the index into a block (returned by e.g. LAPACK) of eigenvecs
       *\param i grid site of the eigenvector
       *\param eigvec which eigenvec in the block
       *\param L the number of grid sites
       */
      ___const unsigned int get_cartesian_effective_mass_block_index(unsigned int i, unsigned int eigvec, unsigned int L);

      /**Gets the average of a function with an eigenvector in the block of eigvecs
       *\param block the block to get the eigenvector
       *\param eigvec which eigenvector in the block
       *\param L number of grid sites in a wavefunc
       *\param values pointer to an array of doubles holding the function across the wavefunction
       *\return the expectation value of the function
       */
      double get_average_with_cartesian_effective_mass_block(double* block, unsigned int eigvec, unsigned int L, double* func);
      
      GError*  init_density_1d_from_cartesian_effective_mass_block(double* block, unsigned int eigvec, unsigned int L, double dx, struct density_1d *density);

      double get_cartesian_effective_mass_block_max_delta(double* block1, unsigned vec1, double* block2, unsigned vec2, unsigned int L);
    }
  }
}

#endif