alpha_calc.h

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/** @file */
/*
** alpha_calc.h
** 
** Made by Johnny Q. Hacker
** Login   <solarion@borkborkbork>

    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/>.

** Started on  Fri Mar  6 11:21:51 2009 Johnny Q. Hacker
** Last update Fri Mar  6 11:21:51 2009 Johnny Q. Hacker
*/

#ifndef     ALPHA_CALC_H_
# define    ALPHA_CALC_H_

#include <glib-2.0/glib.h>
#include <libmodeling/wavefunction.h>
#include <libmodeling/bands.h>
#include <libnextnano/read_nextnano_bandstructure.h>
#include <libcommon/gimme-alpha_structs.h>

#ifdef __cplusplus
extern "C" {
#endif 

/*Helps to investigate the inner workings of the electric field term.*/
struct alpha_integrand_verificator {
  int N;   /*Number of points*/
  double *x;  /*Position (nm)*/
  double *prob_density;   /*Psi star psi (1/nm)*/
  double *integrand;   /*Value of the integrand at x (1/(eV^2 nm))*/
  double *pot_deriv;  /*Value of the derivative of the potential at x (V/nm)*/
  double *iface_equiv; /*Equivalent of the interface product
      (1/(E-epsilon_gamma_x-phi(x)))*|psi(x)|^2,
      for unit checks (1/ev^2)*/
  double *sob;         /*Split-off band (eV)*/
  double *avg;         /*Averaged HH, LH states (eV)*/
  double *oo_sob;      /*1/sob (1/eV)*/
  double *oo_avg;      /*1/avg (1/eV)*/
  double *pot;         /*potential*/
};

struct alpha_integrand_verificator_2 {
  int N;   /*Number of points*/
  double *x;  /*Position (nm)*/
  double *prob_density;   /*Psi star psi (1/nm)*/
  double *d_prob_density; /*Derivative of |Psi|^2*/
  double *band_term;   /*difference of oo_sob and oo_avg*/
  double *sob;         /*Split-off band (eV)*/
  double *avg;         /*Averaged HH, LH states (eV)*/
  double *oo_sob;      /*1/sob (1/eV)*/
  double *oo_avg;      /*1/avg (1/eV)*/
  double *integrand;   /*Value of the integrand at x (1/(eV^2 nm))*/
};

/*Calculates the interface portion of the Rashba coefficient
  \param wf 1-dimensional, *LAPACK-normalized* effective mass wavefunction.
  \param hh_band heavy-hole band as a function of position, with electric field (eV)
  \param lh_band light-hole band as a function of position, with electric field (eV)
  \param so_band split-off band as a function of position, with electric field (eV)
  \param cb_band conduction band as a function of position, with electric field (eV)
  \param pot electrostatic potential (V)
  \param ifs GList of pointers to doubles, the interface positions (nm)
  \return the Rashba coefficient (eV m^2)
  \note "LAPACK-normalized" means that the wavefunction has been multiplied by the square root of the grid spacing, and thus the wavefunction at each point should sum to 1.
 */
  double alpha_interface_term_mstar_nostrain(const struct mstar_wavefunction_1d *wf, const struct band *hh_band, const struct band *lh_band, const struct band *so_band, const struct band *cb_band, const struct potential *pot, GList* ifs, double Ep);

/*Calculates the electric field portion of the Rashba coefficient
  \param wf 1-dimensional, *LAPACK-normalized* effective mass wavefunction.
  \param hh_band heavy-hole band as a function of position, with electric field (eV)
  \param lh_band light-hole band as a function of position, with electric field (eV)
  \param so_band split-off band as a function of position, with electric field (eV)
  \param cb_band conduction band as a function of position, with electric field (eV)
  \param pot electrostatic potential (V)
  \param ifs GList of pointers to doubles, the interface positions (nm)
  \param vfp pointer to an alpha_integrand_verificator struct, for returning plots of various integration inputs, for troubleshooting.
  \param integration_error pointer to a double for storing the final integraion error
  \param abserr requested absolute integration error
  \param relerr requested relative integration error
  \return the eletric field portion of the  Rashba coefficient (eV m^2)
  \note "LAPACK-normalized" means that the wavefunction has been multiplied by the square root of the grid spacing, and thus the wavefunction at each point should sum to 1.
 */
double alpha_electric_term_mstar_nostrain(const struct mstar_wavefunction_1d *wf, const struct band *hh_band, const struct band *lh_band, const struct band *so_band, const struct band *cb_band, const struct potential *pot, struct alpha_integrand_verificator *vfp, double *integration_error, double abserr, double relerr, gboolean no_integrate, double Ep);

double average_discrete_function(const double *function, const double* x, int N, const struct mstar_wavefunction_1d *wf, short int derivative, double abserr, double relerr, double* err);

/*Calculates the electric field portion of the Rashba coefficient
  \param wf 1-dimensional, *LAPACK-normalized* effective mass wavefunction.
  \param hh_band heavy-hole band as a function of position, with electric field (eV)
  \param lh_band light-hole band as a function of position, with electric field (eV)
  \param so_band split-off band as a function of position, with electric field (eV)
  \param cb_band conduction band as a function of position, with electric field (eV)
  \param pot electrostatic potential (V)
  \param ifs GList of pointers to doubles, the interface positions (nm)
  \param vfp pointer to an alpha_integrand_verificator_2 struct, for returning plots of various integration inputs, for troubleshooting.
  \param integration_error pointer to a double for storing the final integraion error
  \param abserr requested absolute integration error
  \param relerr requested relative integration error
  \return the eletric field portion of the  Rashba coefficient (eV m^2)
  \note "LAPACK-normalized" means that the wavefunction has been multiplied by the square root of the grid spacing, and thus the wavefunction at each point should sum to 1.
 */
double alpha_from_del_psi2_nostrain(const struct mstar_wavefunction_1d *wf, const struct band *hh_band, const struct band *lh_band, const struct band *so_band, const struct band *cb_band, const struct potential *pot, struct alpha_integrand_verificator_2 *vfp2, double *integration_error, double abserr, double relerr, gboolean no_integrate, double Ep);

  GError* alpha_write_verificator_data(GFile* f, const struct alpha_integrand_verificator* vf);  
  GError* alpha_write_verificator2_data(GFile* f, const struct alpha_integrand_verificator_2* vf2);


  /**frees the *data* in a verificator.  The struct itself is still kept (so you can point to a stack-allocated struct safely**/
  void alpha_free_verificator_data(struct alpha_integrand_verificator *vf);
  /**frees the *data* in a verificator2.  The struct itself is still kept (so you can point to a stack-allocated struct safely**/
  void alpha_free_verificator2_data(struct alpha_integrand_verificator_2* vf2);

#ifdef __cplusplus
}
#endif 

#endif      /* !ALPHA_CALC_H_ */