source: pcp/src/pseudo.h@ 64ca279

#ifndef pseudo_h
#define pseudo_h

/** \file pseudo.h
 * Header file for \ref pseudo.c
 * 
 * Contains declarations of the functions implemented in \ref pseudo.c and
 * the PseudoPot'ential structure.
 * 
  Project: ParallelCarParrinello
  Jan Hamaekers
  2000
  
  File: pseudo.h
  $Id: pseudo.h,v 1.19 2007/02/05 16:04:23 foo Exp $
*/


// use double precision fft when we have it
#ifdef HAVE_CONFIG_H
#include <config.h>
#endif

#ifdef HAVE_DFFTW_H
#include "dfftw.h"
#else
#include "fftw.h"
#endif

struct Problem;

/** Pseudopotential structure.
 * Contains paramaters, form factors, positions of the for the plane waves
 * needed Pseudopotentials which merge fixed core electron with the core itself.
 */
struct PseudoPot {
  double *zval;
  int *nang;
  /* Potential Parameters */
  double **r;                                           //!< radial mesh for ion type
  double ***v;                                          //!< Potential
  double ***R;                                          //!< Radial density \f$R_{I_s,l} (r)\f$
  double ***v_loc;                 //!< Pseudo potentials \f$\nu^{ps}_{I_s} \f$, read from file in InitPseudoRead()
  double *clog;                 //!< Integration width in Simpson formula, see Simps()
  int *mmax;                                                    //!< array of number of mesh points (array size of \a **r and others) over ion type
  /* Gaussian */
  double **core;
  double **rc;
  double ***rcl;
  double ***al;
  double ***bl;
  double **FacGauss;                          //!< Gaussian form factor \f$\phi_{I_s}^{Gauss} (G)\f$
  /* formfacLocPot */
  int Mmax;                     //!< maximum number of mesh points of all ion types
  double **integrand2;              //!< temporary array containing integrand in evaluating form factor **vpsloc
  double *integrand;                //!< temporary array containing integrand in evaluating form factor **vpsloc
  double *integrand1;               //!< temporary array containing partial integrand in evaluating form factor **vpsloc
  double ***phi_ps_nl;                //!< non-local pseudopotential form factor for certain ion type, l and m (2l+1 ones per l!) value \f$\phi^{ps,nl}_{I_s,l,m}\f$, \sa FormFacNonLocPot()
  //double ***phi_ps_nl_a;               //!< sort of backup array for PseudoPot::pkg
  double **phi_ps_loc;                                //!< local pseudo potential form factor for certain ion type on reciprocal mesh \f$\phi^{ps,loc}_{I_s}\f$, \sa FormFacLocPot()
  double **wNonLoc;                                   //!< non-local pseudopotential weight \f$w^{nl}_{I_s,l}\f$, \sa FormFacNonLocPot()
  fftw_complex ****fnl;         //!< factors of non-local pseudopotential energy, array containing \f$f^{nl}_{i,I_s,I_a,l,m}\f$ for a certain wave function i, ion of type, ion of type \f$I_s \f$and lm value, \sa CalculateNonLocalEnergyNoRT()
  fftw_complex ***CDfnl;        //!< factors of non-local pseudopotential energy for conjugate direction (CD), array for a certain ion type, ion of type and lm value
  fftw_complex *dfnl;           //!< temporary array containing part (of one process) of non-local factors \f$f^{nl}_{i,I_s,I_a,l,m}\f$ for a certain ion of type, , \sa CalculateNonLocalEnergyNoRT()
  fftw_complex *VCoulombc;      //!< Coulomb or Hartree potential and local pseudopotenial \f$\frac{4\pi}{V|G|^2} |\hat{\widetilde{n}}(G)|^2 + \sum_{I_s} S_{I_s} (G) \phi^{ps,loc}_{I_s} (G) \hat{n}^\ast (G)\f$
  fftw_complex ***ei;           //!< topmost (zeroth) level: \f$\exp(i R_{I_s,I_a}\cdot G)\f$, three-dimensional array over ion type, ion of type and grid vector in LatticeLevel::GArray
  fftw_complex ***expiGR;       //!< standard level: \f$\exp(i(G \cdot R))\f$ for each ion type, ion of type and grid vector, \sa CalcExpiGR()
  int *lm_end;                  //!< array of over ion type \f$I_S\f$ containing its topmost m eigenvalue
  int lm_endmax;                //!< maximum m eigenvalue of all ion types
  double *rr;
  fftw_complex *t;
  struct Plans *P;
  double fac1sqrt2PI;           //!< factor: \f$\frac{1}{\sqrt{2\pi}}\f$
  double fac1sqrtPI;            //!< factor: \f$\frac{1}{\sqrt{\pi}}\f$
  double **corewave;
  double **formfCore;           //!< partial core form factor, \f$\phi^{pc}_{I_s}(G)\f$
  enum CoreCorrType corecorr;
};


void InitPseudoRead(struct Problem *P, char *mainname);
void ChangePseudoToLevUp(struct Problem *P);
void UpdatePseudoToNewWaves(struct Problem *P);
void RemovePseudoRead(struct Problem *P);
void CalculateNonLocalEnergyNoRT(struct Problem *P, const int i);
void CalculateNonLocalEnergyUseRT(struct Problem *P, const int i);

void CalculateGaussSelfEnergyNoRT(struct Problem *P, struct PseudoPot *PP, struct Ions *I);
void CalculateSomeEnergyAndHGNoRT(struct Problem *P);

void CalculateAddNLPot(struct Problem *P, fftw_complex *HNL, fftw_complex ***fnl, double PsiFactor);
void CalculateCDfnl(struct Problem *P, fftw_complex *ConDir, fftw_complex ***CDfnl);
void CalculateIonLocalForce(struct Problem *P);
void CalculateIonNonLocalForce(struct Problem *P);
#endif