Shared GPU/CPU code for ion/pseudopotential related calculations. More...

#include <core/matrix3.h>
#include <electronic/RadialFunction.h>
#include <electronic/SphericalHarmonics.h>
#include <stdint.h>

Classes
struct	StaticLoopYlmTag< lm >

struct	StaticLoopYlm< Nlm, Functor, lmInv >

struct	StaticLoopYlm< Nlm, Functor, 0 >

struct	nAugmentFunctor

struct	nAugmentGradFunctor

Macros
#define	SwitchTemplate_Nlm(Nlm, func, args)

Functions
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)

__hostanddev__ uint64_t	setNagIndex_calc (const vector3< int > &iG, const vector3< int > &S, const matrix3<> &G, double dGinv)
	(In MPI mode, only a subset of G-vectors are indexed on each process (to correspond to nAUgment))

__hostanddev__ void	setNagIndexPtr_calc (int i, int iMax, int nCoeff, const uint64_t nagIndex, size_t nagIndexPtr)

void	setNagIndex (const vector3< int > &S, const matrix3<> &G, int iGstart, int iGstop, int nCoeff, double dGinv, uint64_t &nagIndex, size_t &nagIndexPtr)

void	setNagIndex_gpu (const vector3< int > &S, const matrix3<> &G, int iGstart, int iGstop, int nCoeff, double dGinv, uint64_t &nagIndex, size_t &nagIndexPtr)

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

Shared GPU/CPU code for ion/pseudopotential related calculations.

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); \
        }

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

Classes

Macros

Functions

Detailed Description

Macro Definition Documentation

Function Documentation