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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.
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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.
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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.
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| 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) |
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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) |
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template<int Nlm, typename Functor > |
| __hostanddev__ void | staticLoopYlm (Functor *f) |
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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) |
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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) |
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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) |
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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))
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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) |
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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) |
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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) |
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__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.
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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)
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void | getSG_gpu (const vector3< int > S, int nAtoms, const vector3<> *atpos, double invVol, complex *SG) |
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__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.
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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) |
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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) |
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__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)
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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) |
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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) |
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| __hostanddev__ void | gradSGtoAtpos_calc (int i, const vector3< int > iG, const vector3<> atpos, const complex *ccgrad_SG, vector3< complex * > grad_atpos) |
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void | gradSGtoAtpos (const vector3< int > S, const vector3<> atpos, const complex *ccgrad_SG, vector3< complex * > grad_atpos) |
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void | gradSGtoAtpos_gpu (const vector3< int > S, const vector3<> atpos, const complex *ccgrad_SG, vector3< complex * > grad_atpos) |
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__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.
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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) |
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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) |
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