Ionic system

Files
file	IonDynamicsParams.h
file	IonicMinimizer.h
file	IonInfo.h
file	LatticeMinimizer.h
file	SpeciesInfo_internal.h

Classes
class	IonDynamics
	Ionic dynamics (AIMD) More...
struct	IonDynamicsParams
	Parameters to control IonicDynamics. More...
struct	IonicGradient
	Vector space entry for ionic minimization (forces) More...
class	IonicMinimizer
	Ionic minimizer. More...
class	IonInfo
	Container class for ionic system: collection of species, each with several atoms. More...
struct	LatticeGradient
	Vector-space entry for lattice minimization (stress and forces): More...
class	LatticeMinimizer
	Lattice minimizer. More...
class	SpeciesInfo
	Pseudopotential for a species of ions, and atom positions and other properties for that species. More...
struct	StaticLoopYlmTag< lm >
struct	StaticLoopYlm< Nlm, Functor, lmInv >
struct	StaticLoopYlm< Nlm, Functor, 0 >
struct	nAugmentFunctor
struct	nAugmentGradFunctor

Macros
#define	SwitchTemplate_Nlm(Nlm, func, args)

Enumerations
enum	ConfiningPotentialType {   ConfineLinear, ConfineQuadratic, ConfineCubic, ConfineSmoothLinear,   ConfineNone }
	Type of confining potential.
enum	DriftRemovalType { DriftNone, DriftVelocity, DriftMomentum }
	Strategy for eliminating drift. More...
enum	CoordsType { CoordsLattice, CoordsCartesian }
	Coordinate system for ion positions.
enum	ForcesOutputCoords { ForcesCoordsPositions, ForcesCoordsLattice, ForcesCoordsCartesian, ForcesCoordsContravariant }
	Coordinate system for force output:
enum	coreOverlapCheck { additive, vector, none }
	Check method used for determining whether pseudopotential cores overlap.

Functions
void	axpy (double alpha, const IonicGradient &x, IonicGradient &y)
	accumulate operation: Y += alpha*X
double	dot (const IonicGradient &x, const IonicGradient &y)
	inner product
IonicGradient	clone (const IonicGradient &x)
	create a copy
void	randomize (IonicGradient &x)
	initialize with random numbers
IonicGradient	operator* (const matrix3<> &, const IonicGradient &)
	coordinate transformations
void	axpy (double alpha, const LatticeGradient &x, LatticeGradient &y)
	accumulate operation: Y += alpha*X
double	dot (const LatticeGradient &x, const LatticeGradient &y)
	inner product
LatticeGradient	clone (const LatticeGradient &x)
	create a copy
void	randomize (LatticeGradient &x)
	initialize with random numbers
template<int l, int m>
__hostanddev__ void	Vnl_calc (int n, int atomStride, int nAtoms, const vector3<> &k, const vector3< int > *iGarr, const matrix3<> &G, const vector3<> *pos, const RadialFunctionG &VnlRadial, complex *Vnl)
	Compute Vnl and optionally its gradients for a subset of the basis space, and for multiple atomic positions.
void	Vnl (int nbasis, int atomStride, int nAtoms, int l, int m, const vector3<> k, const vector3< int > *iGarr, const matrix3<> G, const vector3<> *pos, const RadialFunctionG &VnlRadial, complex *Vnl)
void	Vnl_gpu (int nbasis, int atomStride, int nAtoms, int l, int m, const vector3<> k, const vector3< int > *iGarr, const matrix3<> G, const vector3<> *pos, const RadialFunctionG &VnlRadial, complex *Vnl)
template<int Nlm, typename Functor >
__hostanddev__ void	staticLoopYlm (Functor *f)
template<int Nlm>
__hostanddev__ void	nAugment_calc (int i, const vector3< int > &iG, const matrix3<> &G, int nCoeff, double dGinv, const double *nRadial, const vector3<> &atpos, complex *n)
void	nAugment (int Nlm, const vector3< int > S, const matrix3<> &G, int iGstart, int iGstop, int nCoeff, double dGinv, const double *nRadial, const vector3<> &atpos, complex *n)
void	nAugment_gpu (int Nlm, const vector3< int > S, const matrix3<> &G, int iGstart, int iGstop, int nCoeff, double dGinv, const double *nRadial, const vector3<> &atpos, complex *n)
void	setNagIndex (const vector3< int > &S, const matrix3<> &G, int iGstart, int iGstop, int nCoeff, double dGinv, uint64_t *nagIndex, size_t *nagIndexPtr)
	(In MPI mode, only a subset of G-vectors are indexed on each process (to correspond to nAUgment))
template<int Nlm>
__hostanddev__ void	nAugmentGrad_calc (uint64_t key, const vector3< int > &S, const matrix3<> &G, int nCoeff, double dGinv, const double *nRadial, const vector3<> &atpos, const complex *ccE_n, double *E_nRadial, vector3< complex * > E_atpos, bool dummyGpuThread=false)
void	nAugmentGrad (int Nlm, const vector3< int > S, const matrix3<> &G, int nCoeff, double dGinv, const double *nRadial, const vector3<> &atpos, const complex *ccE_n, double *E_nRadial, vector3< complex * > E_atpos, const uint64_t *nagIndex, const size_t *nagIndexPtr)
void	nAugmentGrad_gpu (int Nlm, const vector3< int > S, const matrix3<> &G, int nCoeff, double dGinv, const double *nRadial, const vector3<> &atpos, const complex *ccE_n, double *E_nRadial, vector3< complex * > E_atpos, const uint64_t *nagIndex, const size_t *nagIndexPtr)
__hostanddev__ complex	getSG_calc (const vector3< int > &iG, const int &nAtoms, const vector3<> *atpos)
	Get structure factor for a specific iG, given a list of atoms.
void	getSG (const vector3< int > S, int nAtoms, const vector3<> *atpos, double invVol, complex *SG)
	Get structure factor in a ScalarFieldTilde's data/dataGpu (with 1/vol normalization factor)
void	getSG_gpu (const vector3< int > S, int nAtoms, const vector3<> *atpos, double invVol, complex *SG)
__hostanddev__ void	updateLocal_calc (int i, const vector3< int > &iG, const matrix3<> &GGT, complex *Vlocps, complex *rhoIon, complex *nChargeball, complex *nCore, complex *tauCore, int nAtoms, const vector3<> *atpos, double invVol, const RadialFunctionG &VlocRadial, double Z, const RadialFunctionG &nCoreRadial, const RadialFunctionG &tauCoreRadial, double Zchargeball, double wChargeball)
	Calculate local pseudopotential, ionic density and chargeball due to one species at a given G-vector.
void	updateLocal (const vector3< int > S, const matrix3<> GGT, complex *Vlocps, complex *rhoIon, complex *n_chargeball, complex *n_core, complex *tauCore, int nAtoms, const vector3<> *atpos, double invVol, const RadialFunctionG &VlocRadial, double Z, const RadialFunctionG &nCoreRadial, const RadialFunctionG &tauCoreRadial, double Zchargeball, double wChargeball)
void	updateLocal_gpu (const vector3< int > S, const matrix3<> GGT, complex *Vlocps, complex *rhoIon, complex *n_chargeball, complex *n_core, complex *tauCore, int nAtoms, const vector3<> *atpos, double invVol, const RadialFunctionG &VlocRadial, double Z, const RadialFunctionG &nCoreRadial, const RadialFunctionG &tauCoreRadial, double Zchargeball, double wChargeball)
__hostanddev__ void	gradLocalToSG_calc (int i, const vector3< int > iG, const matrix3<> GGT, const complex *ccgrad_Vlocps, const complex *ccgrad_rhoIon, const complex *ccgrad_nChargeball, const complex *ccgrad_nCore, const complex *ccgrad_tauCore, complex *ccgrad_SG, const RadialFunctionG &VlocRadial, double Z, const RadialFunctionG &nCoreRadial, const RadialFunctionG &tauCoreRadial, double Zchargeball, double wChargeball)
	Propagate (complex conjugates of) gradients w.r.t Vlocps, rhoIon etc to complex conjugate gradient w.r.t SG (the strutcure factor)
void	gradLocalToSG (const vector3< int > S, const matrix3<> GGT, const complex *ccgrad_Vlocps, const complex *ccgrad_rhoIon, const complex *ccgrad_nChargeball, const complex *ccgrad_nCore, const complex *ccgrad_tauCore, complex *ccgrad_SG, const RadialFunctionG &VlocRadial, double Z, const RadialFunctionG &nCoreRadial, const RadialFunctionG &tauCoreRadial, double Zchargeball, double wChargeball)
void	gradLocalToSG_gpu (const vector3< int > S, const matrix3<> GGT, const complex *ccgrad_Vlocps, const complex *ccgrad_rhoIon, const complex *ccgrad_nChargeball, const complex *ccgrad_nCore, const complex *ccgrad_tauCore, complex *ccgrad_SG, const RadialFunctionG &VlocRadial, double Z, const RadialFunctionG &nCoreRadial, const RadialFunctionG &tauCoreRadial, double Zchargeball, double wChargeball)
__hostanddev__ void	gradSGtoAtpos_calc (int i, const vector3< int > iG, const vector3<> atpos, const complex *ccgrad_SG, vector3< complex * > grad_atpos)
void	gradSGtoAtpos (const vector3< int > S, const vector3<> atpos, const complex *ccgrad_SG, vector3< complex * > grad_atpos)
void	gradSGtoAtpos_gpu (const vector3< int > S, const vector3<> atpos, const complex *ccgrad_SG, vector3< complex * > grad_atpos)

Detailed Description

Macro Definition Documentation

#define SwitchTemplate_Nlm	(		Nlm,
			func,
			args
	)

Value:

switch(Nlm) \
        {       case 1:  func<1>  args; break; \
                case 4:  func<4>  args; break; \
                case 9:  func<9>  args; break; \
                case 16: func<16> args; break; \
                case 25: func<25> args; break; \
                case 49: func<49> args; break; \
                default: fprintf(stderr, "Invalid Nlm in SwitchTemplate_Nlm"); exit(1); \
        }

Enumeration Type Documentation

enum DriftRemovalType

Strategy for eliminating drift.

Enumerator
DriftNone	No drift correction.
DriftVelocity	Zero total velocity.
DriftMomentum	Zero total momentum.

Function Documentation

__hostanddev__ void gradSGtoAtpos_calc	(	int	i,
		const vector3< int >	iG,
		const vector3<>	atpos,
		const complex *	ccgrad_SG,
		vector3< complex * >	grad_atpos
	)

Propagate the complex conjugate gradient w.r.t the structure factor to the given atomic position this is still per G-vector, need to sum grad_atpos over G to get the force on that atom