QPMS
/
qpms
1
0
Fork 0
Code Issues Pull Requests Projects Releases Wiki Activity

ewald.h cleanup 

Former-commit-id: c02360cfa9df1dac06897883115cafc98a912107
This commit is contained in:
Marek Nečada 2019-10-02 20:11:25 +03:00
parent 0239a3c9a1
commit 2d891be12f
1 changed files with 21 additions and 20 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

41
qpms/ewald.h
View File

@ -149,22 +149,23 @@ int complex_expint_n_e(int n, complex double x, qpms_csf_result *result);
/// Hypergeometric 2F2, used to calculate some errors. /// Hypergeometric 2F2, used to calculate some errors.
int hyperg_2F2_series(const double a, const double b, const double c, const double d, int hyperg_2F2_series(double a, double b, double c, double d, double x,
const double x, gsl_sf_result *result); gsl_sf_result *result);
#if 0 #if 0
// The integral from (4.6); maybe should be static and not here. // The integral from (4.6); maybe should be static and not here.
int ewald32_sr_integral(double r, double k, double n, double eta, double *result, double *err, gsl_integration_workspace *workspace); int ewald32_sr_integral(double r, double k, double n, double eta, double *result, double *err, gsl_integration_workspace *workspace);
#endif #endif
#include "lattices.h"
// General functions acc. to [2], sec. 4.6 – currently valid for 2D and 1D lattices in 3D space // General functions acc. to [2], sec. 4.6 – currently valid for 2D and 1D lattices in 3D space
// TODO DOC!!! /// The Ewald sum "self-interaction" term that appears in the lattice sums with zero (direct-space) Bravais lattice displacement.
int ewald3_sigma0(complex double *result, double *err, int ewald3_sigma0(complex double *result, ///< Pointer to save the result (single complex double).
const qpms_ewald3_constants_t *c, double *err, ///< Pointer to save the result error estimate (single double).
double eta, complex double k const qpms_ewald3_constants_t *c, ///< Constant factors structure initialised by qpms_ewald3_constants_init().
double eta, ///< Ewald parameter.
complex double wavenumber ///< Wavenumber of the background medium.
); );
/// Short-range part of outgoing scalar spherical wavefunctions' lattice sum \f$ \sigma_{l,m}^\mathrm{S}(\vect k,\vect s)\f$. /// Short-range part of outgoing scalar spherical wavefunctions' lattice sum \f$ \sigma_{l,m}^\mathrm{S}(\vect k,\vect s)\f$.
@ -172,11 +173,11 @@ int ewald3_sigma_short(
complex double *target_sigmasr_y, ///< Target array for \f$ \sigma_{l,m}^\mathrm{S} \f$, must be `c->nelem_sc` long. complex double *target_sigmasr_y, ///< Target array for \f$ \sigma_{l,m}^\mathrm{S} \f$, must be `c->nelem_sc` long.
double *target_sigmasr_y_err, ///< Target array for error estimates, must be `c->nelem_sc` long or `NULL`. double *target_sigmasr_y_err, ///< Target array for error estimates, must be `c->nelem_sc` long or `NULL`.
const qpms_ewald3_constants_t *c, ///< Constant factors structure initialised by qpms_ewald3_constants_init(). const qpms_ewald3_constants_t *c, ///< Constant factors structure initialised by qpms_ewald3_constants_init().
const double eta, ///< Ewald parameter. double eta, ///< Ewald parameter.
const complex double wavenumber, ///< Wavenumber of the background medium. complex double wavenumber, ///< Wavenumber of the background medium.
/// Lattice dimensionality. /// Lattice dimensionality.
/** Ignored apart from asserts and possible optimisations, as the SR formula stays the same. */ /** Ignored apart from asserts and possible optimisations, as the SR formula stays the same. */
const LatticeDimensionality latdim, LatticeDimensionality latdim,
/// Lattice point generator for the direct Bravais lattice. /// Lattice point generator for the direct Bravais lattice.
/** There is a possibility that the whole PGen is not consumed /** There is a possibility that the whole PGen is not consumed
* (this might happen if the summand start to be consistently smaller * (this might happen if the summand start to be consistently smaller
@ -192,11 +193,11 @@ int ewald3_sigma_short(
* If true, it assumes that they are already shifted (if calculating interaction between * If true, it assumes that they are already shifted (if calculating interaction between
* different particles in the unit cell). * different particles in the unit cell).
*/ */
const bool pgen_generates_shifted_points, bool pgen_generates_shifted_points,
/// Wave vector \f$\vect k\f$. /// Wave vector \f$\vect k\f$.
const cart3_t k, cart3_t k,
/// Lattice offset \f$\vect s\f$ wrt. the Bravais lattice. /// Lattice offset \f$\vect s\f$ wrt. the Bravais lattice.
const cart3_t particle_shift cart3_t particle_shift
); );
/// Long-range part of outgoing scalar spherical wavefunctions' lattice sum \f$ \sigma_{l,m}^\mathrm{L}(\vect k,\vect s)\f$. /// Long-range part of outgoing scalar spherical wavefunctions' lattice sum \f$ \sigma_{l,m}^\mathrm{L}(\vect k,\vect s)\f$.
@ -204,11 +205,11 @@ int ewald3_sigma_long( // calls ewald3_21_sigma_long or ewald3_3_sigma_long, dep
complex double *target_sigmalr_y, ///< Target array for \f$ \sigma_{l,m}^\mathrm{L} \f$, must be `c->nelem_sc` long. complex double *target_sigmalr_y, ///< Target array for \f$ \sigma_{l,m}^\mathrm{L} \f$, must be `c->nelem_sc` long.
double *target_sigmalr_y_err, ///< Target array for error estimates, must be `c->nelem_sc` long or `NULL`. double *target_sigmalr_y_err, ///< Target array for error estimates, must be `c->nelem_sc` long or `NULL`.
const qpms_ewald3_constants_t *c, ///< Constant factors structure initialised by qpms_ewald3_constants_init(). const qpms_ewald3_constants_t *c, ///< Constant factors structure initialised by qpms_ewald3_constants_init().
const double eta, ///< Ewald parameter. double eta, ///< Ewald parameter.
const complex double wavenumber, ///< Wavenumber of the background medium. complex double wavenumber, ///< Wavenumber of the background medium.
const double unitcell_volume, ///< Volume of the (direct lattice) unit cell (with dimension corresponding to the lattice dimensionality). double unitcell_volume, ///< Volume of the (direct lattice) unit cell (with dimension corresponding to the lattice dimensionality).
/// Lattice dimensionality. /// Lattice dimensionality.
const LatticeDimensionality latdim, LatticeDimensionality latdim,
/// Lattice point generator for the reciprocal lattice. /// Lattice point generator for the reciprocal lattice.
/** There is a possibility that the whole PGen is not consumed /** There is a possibility that the whole PGen is not consumed
* (this might happen if the summand start to be consistently smaller * (this might happen if the summand start to be consistently smaller
@ -223,11 +224,11 @@ int ewald3_sigma_long( // calls ewald3_21_sigma_long or ewald3_3_sigma_long, dep
* and adds beta to the generated points before calculations. * and adds beta to the generated points before calculations.
* If true, it assumes that they are already shifted. * If true, it assumes that they are already shifted.
*/ */
const bool pgen_generates_shifted_points, bool pgen_generates_shifted_points,
/// Wave vector \f$\vect k\f$. /// Wave vector \f$\vect k\f$.
const cart3_t k, cart3_t k,
/// Lattice offset \f$\vect s\f$ wrt. the Bravais lattice. /// Lattice offset \f$\vect s\f$ wrt. the Bravais lattice.
const cart3_t particle_shift cart3_t particle_shift
); );
#endif //EWALD_H #endif //EWALD_H