/dports/science/jdftx/jdftx-1.6.0/jdftx/electronic/ |
H A D | SpeciesInfo_internal.cpp | 54 int nCoeff, double dGinv, const double* nRadial, const vector3<>& atpos, complex* n) in nAugment_sub() argument 57 THREAD_halfGspaceLoop( (nAugment_calc<Nlm>)(i, iG, G, nCoeff, dGinv, nRadial, atpos, n); ) in nAugment_sub() 60 int nCoeff, double dGinv, const double* nRadial, const vector3<>& atpos, complex* n) in nAugment() argument 62 threadLaunch(nAugment_sub<Nlm>, iGstop-iGstart, S, G, iGstart, nCoeff, dGinv, nRadial, atpos, n); in nAugment() 65 int nCoeff, double dGinv, const double* nRadial, const vector3<>& atpos, complex* n) in nAugment() argument 67 SwitchTemplate_Nlm(Nlm, nAugment, (S, G, iGstart, iGstop, nCoeff, dGinv, nRadial, atpos, n) ) in nAugment() 75 uint64_t Gindex = uint64_t((iG*G).length() * dGinv); in setNagIndex_sub() 92 threadLaunch(setNagIndex_sub, nGsub, S, G, iGstart, dGinv, nagIndex); //Initialize the indices in setNagIndex() 99 int nCoeff, double dGinv, const double* nRadial, const vector3<>& atpos, in nAugmentGrad_sub() argument 109 int nCoeff, double dGinv, const double* nRadial, const vector3<>& atpos, in nAugmentGrad() argument [all …]
|
H A D | SpeciesInfo_internal.h | 142 int nCoeff; double dGinv; const double* nRadial; 146 : nCoeff(nCoeff), dGinv(dGinv), nRadial(nRadial) 156 double Gindex = q * dGinv; 165 nAugmentFunctor functor(iG*G, nCoeff, dGinv, nRadial); 181 int nCoeff, double dGinv, uint64_t* nagIndex, size_t* nagIndexPtr); 187 int nCoeff; double dGinv; const double* nRadial; 195 …: nCoeff(nCoeff), dGinv(dGinv), nRadial(nRadial), E_n(E_n), E_nRadial(E_nRadial), dotPrefac(dotPre… 206 double Gindex = q * dGinv; 225 int nCoeff, double dGinv, const double* nRadial, const vector3<>& atpos, 238 nAugmentGradFunctor functor(qvec, nCoeff, dGinv, nRadial, [all …]
|
H A D | SpeciesInfo.cu | 85 int nCoeff, double dGinv, const double* nRadial, const vector3<> atpos, complex* n) in nAugment_kernel() argument 88 nAugment_calc<Nlm>(i, iG, G, nCoeff, dGinv, nRadial, atpos, n); in nAugment_kernel() 91 int nCoeff, double dGinv, const double* nRadial, const vector3<>& atpos, complex* n) in nAugment_gpu() argument 94 …nAugment_kernel<Nlm><<<glc.nBlocks,glc.nPerBlock>>>(zBlock, S, G, iGstart, iGstop, nCoeff, dGinv, … in nAugment_gpu() 98 int nCoeff, double dGinv, const double* nRadial, const vector3<>& atpos, complex* n) in nAugment_gpu() argument 100 SwitchTemplate_Nlm(Nlm, nAugment_gpu, (S, G, iGstart, iGstop, nCoeff, dGinv, nRadial, atpos, n) ) in nAugment_gpu() 106 int nCoeff, double dGinv, const double* nRadial, const vector3<> atpos, in nAugmentGrad_kernel() argument 119 …nAugmentGrad_calc<Nlm>(nagIndex[ptr], S, G, nCoeff, dGinv, nRadial, atpos, ccE_n, E_nRadialThread,… in nAugmentGrad_kernel() 132 int nCoeff, double dGinv, const double* nRadial, const vector3<>& atpos, in nAugmentGrad_gpu() argument 157 int nCoeff, double dGinv, const double* nRadial, const vector3<>& atpos, in nAugmentGrad_gpu() argument [all …]
|
H A D | SpeciesInfo_augment.cpp | 173 double dGinv = 1./gInfo.dGradial; in augmentDensityGrid() local 181 …callPref(nAugment)(Nlm, gInfo.S, gInfo.G, gInfo.iGstart, gInfo.iGstop, nCoeff, dGinv, nAugRadialDa… in augmentDensityGrid() 193 double dGinv = 1./gInfo.dGradial; in augmentDensityGridGrad() local 209 callPref(nAugmentGrad)(Nlm, gInfo.S, gInfo.G, nCoeff, dGinv, in augmentDensityGridGrad()
|
/dports/science/jdftx/jdftx-1.6.0/jdftx/core/ |
H A D | RadialFunction.h | 34 double dGinv; //!< inverse sample spacing member 63 { double Gindex = G * dGinv; in operator() 68 { double Gindex = G * dGinv; in deriv() 70 else return QuinticSpline::deriv(getCoeff(), Gindex) * dGinv; in deriv()
|
H A D | RadialFunction.cpp | 25 RadialFunctionG::RadialFunctionG() : dGinv(0), nCoeff(0), in RadialFunctionG() 50 void RadialFunctionG::set(const std::vector<double>& coeff, double dGinv) in set() argument 52 this->dGinv = dGinv; in set() 64 rFunc->transform(l, 1./dGinv, nSamples, *this); in updateGmax()
|
H A D | Coulomb_internal.h | 234 double dGinv; //!< inverse of coefficient spacing member 239 { double t = dGinv * sqrt(kSq); in operator() 251 double t = dGinv * k; in latticeGradientPrefac() 260 …double* coeff; double dGinv; size_t nSamples, nCoeff; //quintic-spline coefficients for screened m… member 275 double t = dGinv * Gplane; in operator()
|
H A D | ScalarFieldIO.cpp | 185 double dGinv = 1.0/dG; in saveSphericalized() local 198 double Grel = sqrt(GGT.metric_length_squared(iG)) * dGinv; in saveSphericalized()
|
H A D | Coulomb_ExchangeEval.cpp | 404 sphericalScreenedCalc.dGinv = 1.0/dG; in ExchangeEval() 472 slabCalc.dGinv = 1.0/dG; in ExchangeEval()
|
/dports/science/jdftx/jdftx-1.6.0/jdftx/fluid/ |
H A D | Molecule.cpp | 328 double dG = 1./s0->chargeKernel.dGinv; in checkCharge()
|