Files
file	IonicDynamicsParams.h

file	IonicMinimizer.h

file	IonInfo.h

file	LatticeMinimizer.h

file	SpeciesInfo_internal.h

Classes
class	IonicDynamics
	Ionic dynamics (AIMD) More...

struct	IonicDynamicsParams
	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	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.

enum	VDWstyle { VDW_D2 , VDW_D3 }
	Style of vdW correction.

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 at specific l and m for several atomic positions.

template<int l, int m>
__hostanddev__ void	VnlPrime_calc (int n, int atomStride, int nAtoms, const vector3<> &k, const vector3< int > iGarr, const matrix3<> &G, const vector3<> pos, const RadialFunctionG &VnlRadial, const vector3<> &dir, const vector3<> &RTdir, complex *Vprime)
	Derivative of Vnl with respect to cartesian direction dir.

template<int l, int m>
__hostanddev__ void	VnlStress_calc (int n, int atomStride, int nAtoms, const vector3<> &k, const vector3< int > iGarr, const matrix3<> &G, const vector3<> pos, const RadialFunctionG &VnlRadial, int iDir, int jDir, complex *V_RRT_ij)
	Derivative of Vnl with respect to lattice vectors (V_RRT) for specified iDir,jDir Cartesian components.

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, const vector3<> derivDir=0, const int stressDir=-1)

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, const vector3<> derivDir=0, const int stressDir=-1)

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, const vector3<> *atposDeriv)

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, const vector3<> *atposDeriv)

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, const vector3<> *atposDeriv)

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, array< complex , 6 > E_RRT, const vector3<> atposDeriv=0, 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, array< complex , 6 > E_RRT, const vector3<> atposDeriv, 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, array< complex , 6 > E_RRT, const vector3<> atposDeriv, 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 wChargeballSq)
	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 wChargeballSq)

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 wChargeballSq)

__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 wChargeballSq)
	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 wChargeballSq)

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 wChargeballSq)

__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)

__hostanddev__ void	gradLocalToStress_calc (int i, const vector3< int > iG, 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, symmetricMatrix3<> grad_RRT, int nAtoms, const vector3<> *atpos, const RadialFunctionG &VlocRadial, double Z, const RadialFunctionG &nCoreRadial, const RadialFunctionG &tauCoreRadial, double Zchargeball, double wChargeballSq)
	Propagate (complex conjugates of) gradients w.r.t Vlocps, rhoIon etc to symmetric gradient w.r.t lattice vectors.

void	gradLocalToStress (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, symmetricMatrix3<> grad_RRT, int nAtoms, const vector3<> *atpos, const RadialFunctionG &VlocRadial, double Z, const RadialFunctionG &nCoreRadial, const RadialFunctionG &tauCoreRadial, double Zchargeball, double wChargeballSq)

void	gradLocalToStress_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, symmetricMatrix3<> grad_RRT, int nAtoms, const vector3<> *atpos, const RadialFunctionG &VlocRadial, double Z, const RadialFunctionG &nCoreRadial, const RadialFunctionG &tauCoreRadial, double Zchargeball, double wChargeballSq)

Detailed Description

Macro Definition Documentation

◆ SwitchTemplate_Nlm

#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); \
        }

Function Documentation

◆ gradSGtoAtpos_calc()

__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

◆ Vnl()

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,
		const vector3<> *	derivDir = `0`,
		const int	stressDir = `-1`
	)

Driver routine for calculating Vnl for all basis functions If derivDir is non-null, then calculate derivative with respect to Cartesian k oprojected along *derivDir If stressDir is >=0, then calculate (i,j) component of dVnl/dR . RT where stressDir = 3*i+j

Files

Classes

Macros