Coulomb_internal.h File Reference

Shared inline functions / internal declarations for Coulomb framework. More...

#include <core/matrix3.h>
#include <core/Spline.h>
#include <gsl/gsl_integration.h>

Classes
struct	CoulombPeriodic_calc
	Periodic coulomb interaction (4 pi/G^2) More...
struct	CoulombSlab_calc
	Slab-truncated coulomb interaction. More...
struct	CoulombSpherical_calc
	Sphere-truncated coulomb interaction. More...
struct	CoulombIonKernel_calc
	Lattice derivative calculation for ionKernel used in embedded mode. More...
struct	Cbar
	Compute Cbar_k^sigma - the gaussian convolved cylindrical coulomb kernel - by numerical quadrature. More...
struct	Cbar_k_sigma
struct	ExchangePeriodic_calc
	Periodic exchange. More...
struct	ExchangePeriodicScreened_calc
	Erfc-screened Periodic exchange. More...
struct	ExchangeSpherical_calc
	Spherical-truncated exchange. More...
struct	ExchangeSphericalScreened_calc
	Erfc-screened Spherical-truncated exchange. More...
struct	ExchangeSlab_calc
	Slab-truncated exchange. More...

Macros
#define	wsTruncationPaper   "R. Sundararaman and T.A. Arias, Phys. Rev. B 87, 165122 (2013)"
#define	ionMarginMessage   "Expand unit cell, or if absolutely sure, reduce coulomb-truncation-ion-margin.\n"

Functions
void	coulombAnalytic_gpu (vector3< int > S, const matrix3<> &GGT, const CoulombPeriodic_calc &calc, complex *data)
void	coulombAnalytic_gpu (vector3< int > S, const matrix3<> &GGT, const CoulombSlab_calc &calc, complex *data)
void	coulombAnalytic_gpu (vector3< int > S, const matrix3<> &GGT, const CoulombSpherical_calc &calc, complex *data)
void	coulombAnalyticStress_gpu (vector3< int > S, const matrix3<> &GGT, const CoulombPeriodic_calc &calc, const complex *X, const complex *Y, symmetricMatrix3<> *grad_RRT)
void	coulombAnalyticStress_gpu (vector3< int > S, const matrix3<> &GGT, const CoulombSlab_calc &calc, const complex *X, const complex *Y, symmetricMatrix3<> *grad_RRT)
void	coulombAnalyticStress_gpu (vector3< int > S, const matrix3<> &GGT, const CoulombSpherical_calc &calc, const complex *X, const complex *Y, symmetricMatrix3<> *grad_RRT)
void	coulombAnalyticStress_gpu (vector3< int > S, const matrix3<> &GGT, const CoulombIonKernel_calc &calc, const complex *X, const complex *Y, symmetricMatrix3<> *grad_RRT)
void	coulombNumericalStress_gpu (vector3< int > S, const matrix3<> &GGT, const symmetricMatrix3<> *Vc_RRT, const complex *X, const complex *Y, symmetricMatrix3<> *grad_RRT)
void	coulombAnalytic (vector3< int > S, const matrix3<> &GGT, const CoulombPeriodic_calc &calc, complex *data)
void	coulombAnalytic (vector3< int > S, const matrix3<> &GGT, const CoulombSlab_calc &calc, complex *data)
void	coulombAnalytic (vector3< int > S, const matrix3<> &GGT, const CoulombSpherical_calc &calc, complex *data)
void	coulombAnalyticStress (vector3< int > S, const matrix3<> &GGT, const CoulombPeriodic_calc &calc, const complex *X, const complex *Y, symmetricMatrix3<> *grad_RRT)
void	coulombAnalyticStress (vector3< int > S, const matrix3<> &GGT, const CoulombSlab_calc &calc, const complex *X, const complex *Y, symmetricMatrix3<> *grad_RRT)
void	coulombAnalyticStress (vector3< int > S, const matrix3<> &GGT, const CoulombSpherical_calc &calc, const complex *X, const complex *Y, symmetricMatrix3<> *grad_RRT)
void	coulombAnalyticStress (vector3< int > S, const matrix3<> &GGT, const CoulombIonKernel_calc &calc, const complex *X, const complex *Y, symmetricMatrix3<> *grad_RRT)
void	coulombNumericalStress (vector3< int > S, const matrix3<> &GGT, const symmetricMatrix3<> *Vc_RRT, const complex *X, const complex *Y, symmetricMatrix3<> *grad_RRT)
__hostanddev__ double	erf_by_x (double x)
	Compute erf(x)/x (with x~0 handled properly)
__hostanddev__ double	erf_by_xPrime_by_x (double x)
	Compute (1/x) d(erf(x)/x)/dx (with x~0 handled properly)
__hostanddev__ double	erfcTilde (double Gsq, double omegaSq)
	Radial fourier transform of erfc(omega r)/r (not valid at G=0)
void	exchangeAnalytic (vector3< int > S, const matrix3<> &GGT, const ExchangePeriodic_calc &calc, complex *data, const vector3<> &kDiff, double Vzero, double thresholdSq)
void	exchangeAnalytic (vector3< int > S, const matrix3<> &GGT, const ExchangePeriodicScreened_calc &calc, complex *data, const vector3<> &kDiff, double Vzero, double thresholdSq)
void	exchangeAnalytic (vector3< int > S, const matrix3<> &GGT, const ExchangeSpherical_calc &calc, complex *data, const vector3<> &kDiff, double Vzero, double thresholdSq)
void	exchangeAnalytic (vector3< int > S, const matrix3<> &GGT, const ExchangeSphericalScreened_calc &calc, complex *data, const vector3<> &kDiff, double Vzero, double thresholdSq)
void	exchangeAnalytic (vector3< int > S, const matrix3<> &GGT, const ExchangeSlab_calc &calc, complex *data, const vector3<> &kDiff, double Vzero, double thresholdSq)
void	exchangeAnalytic_gpu (vector3< int > S, const matrix3<> &GGT, const ExchangePeriodic_calc &calc, complex *data, const vector3<> &kDiff, double Vzero, double thresholdSq)
void	exchangeAnalytic_gpu (vector3< int > S, const matrix3<> &GGT, const ExchangePeriodicScreened_calc &calc, complex *data, const vector3<> &kDiff, double Vzero, double thresholdSq)
void	exchangeAnalytic_gpu (vector3< int > S, const matrix3<> &GGT, const ExchangeSpherical_calc &calc, complex *data, const vector3<> &kDiff, double Vzero, double thresholdSq)
void	exchangeAnalytic_gpu (vector3< int > S, const matrix3<> &GGT, const ExchangeSphericalScreened_calc &calc, complex *data, const vector3<> &kDiff, double Vzero, double thresholdSq)
void	exchangeAnalytic_gpu (vector3< int > S, const matrix3<> &GGT, const ExchangeSlab_calc &calc, complex *data, const vector3<> &kDiff, double Vzero, double thresholdSq)
void	exchangeAnalyticStress (vector3< int > S, const matrix3<> &G, const ExchangePeriodic_calc &calc, const complex *X, symmetricMatrix3<> *grad_RRT, const vector3<> &kDiff, double thresholdSq)
void	exchangeAnalyticStress (vector3< int > S, const matrix3<> &G, const ExchangePeriodicScreened_calc &calc, const complex *X, symmetricMatrix3<> *grad_RRT, const vector3<> &kDiff, double thresholdSq)
void	exchangeAnalyticStress (vector3< int > S, const matrix3<> &G, const ExchangeSpherical_calc &calc, const complex *X, symmetricMatrix3<> *grad_RRT, const vector3<> &kDiff, double thresholdSq)
void	exchangeAnalyticStress (vector3< int > S, const matrix3<> &G, const ExchangeSphericalScreened_calc &calc, const complex *X, symmetricMatrix3<> *grad_RRT, const vector3<> &kDiff, double thresholdSq)
void	exchangeAnalyticStress (vector3< int > S, const matrix3<> &G, const ExchangeSlab_calc &calc, const complex *X, symmetricMatrix3<> *grad_RRT, const vector3<> &kDiff, double thresholdSq)
void	exchangeAnalyticStress_gpu (vector3< int > S, const matrix3<> &G, const ExchangePeriodic_calc &calc, const complex *X, symmetricMatrix3<> *grad_RRT, const vector3<> &kDiff, double thresholdSq)
void	exchangeAnalyticStress_gpu (vector3< int > S, const matrix3<> &G, const ExchangePeriodicScreened_calc &calc, const complex *X, symmetricMatrix3<> *grad_RRT, const vector3<> &kDiff, double thresholdSq)
void	exchangeAnalyticStress_gpu (vector3< int > S, const matrix3<> &G, const ExchangeSpherical_calc &calc, const complex *X, symmetricMatrix3<> *grad_RRT, const vector3<> &kDiff, double thresholdSq)
void	exchangeAnalyticStress_gpu (vector3< int > S, const matrix3<> &G, const ExchangeSphericalScreened_calc &calc, const complex *X, symmetricMatrix3<> *grad_RRT, const vector3<> &kDiff, double thresholdSq)
void	exchangeAnalyticStress_gpu (vector3< int > S, const matrix3<> &G, const ExchangeSlab_calc &calc, const complex *X, symmetricMatrix3<> *grad_RRT, const vector3<> &kDiff, double thresholdSq)
__hostanddev__ void	multRealKernel_calc (size_t i, const vector3< int > &iG, const vector3< int > &S, const double *kernel, complex *data)
	Multiply a complexScalarFieldTilde's data by a RealKernel (real-symmetry reduced)
void	multRealKernel (vector3< int > S, const double *kernel, complex *data)
void	multRealKernel_gpu (vector3< int > S, const double *kernel, complex *data)
__hostanddev__ void	multTransformedKernel_calc (size_t i, const vector3< int > &iG, const vector3< int > &S, const double *kernel, complex *data, const vector3< int > &offset)
	Multiply a complexScalarFieldTilde's data by a kernel sampled with offset and rotation by rot.
void	multTransformedKernel (vector3< int > S, const double *kernel, complex *data, const vector3< int > &offset)
void	multTransformedKernel_gpu (vector3< int > S, const double *kernel, complex *data, const vector3< int > &offset)
__hostanddev__ void	realKernelStress_calc (size_t i, const vector3< int > &iG, const vector3< int > &S, const symmetricMatrix3<> *kernel_RRT, const complex *X, symmetricMatrix3<> *grad_RRT)
	Compute stress corresponding to multRealKernel()
void	realKernelStress (vector3< int > S, const symmetricMatrix3<> *kernel_RRT, const complex *X, symmetricMatrix3<> *grad_RRT)
void	realKernelStress_gpu (vector3< int > S, const symmetricMatrix3<> *kernel_RRT, const complex *X, symmetricMatrix3<> *grad_RRT)
__hostanddev__ void	transformedKernelStress_calc (size_t i, const vector3< int > &iG, const vector3< int > &S, const symmetricMatrix3<> *kernel_RRT, const complex *X, symmetricMatrix3<> *grad_RRT, const vector3< int > &offset)
	Compute stress corresponding to multTransformedKernel()
void	transformedKernelStress (vector3< int > S, const symmetricMatrix3<> *kernel_RRT, const complex *X, symmetricMatrix3<> *grad_RRT, const vector3< int > &offset)
void	transformedKernelStress_gpu (vector3< int > S, const symmetricMatrix3<> *kernel_RRT, const complex *X, symmetricMatrix3<> *grad_RRT, const vector3< int > &offset)

Detailed Description

Shared inline functions / internal declarations for Coulomb framework.