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Searched refs:E_RRT (Results 1 – 17 of 17) sorted by relevance

/dports/science/jdftx/jdftx-1.6.0/jdftx/electronic/
H A DIonInfo.cpp203 { matrix3<> E_RRT; in ionicEnergyAndGrad() local
207 { stress = E_RRT * (1./e->gInfo.detR); in ionicEnergyAndGrad()
215 matrix3<> E_RRT; //symmetric matrix derivative E_R . RT in ionicEnergyAndGrad() local
218 calcEpulay(&E_RRT); //Pulay stress in ionicEnergyAndGrad()
258 { E_RRT -= ExcCore_RRT; in ionicEnergyAndGrad()
262 E_RRT -= matrix3<>(1.,1.,1.) * volTerm; in ionicEnergyAndGrad()
313 E_RRT += Enl_RRT; in ionicEnergyAndGrad()
318 { stress = E_RRT * (1./e->gInfo.detR); in ionicEnergyAndGrad()
516 double Eewald = e->coulomb->energyAndGrad(atoms, E_RRT); in pairPotentialsAndGrad()
536 double IonInfo::calcEpulay(matrix3<>* E_RRT) const in calcEpulay()
[all …]
H A DVanDerWaals.cpp167 matrix3<> E_RRT; //Stress * volume (updated only if E_RRTptr is non-null) in energyAndGrad() local
187 E_RRT -= (cellWeight * scaleFac * E_r/r) * outer(rVec, rVec); in energyAndGrad()
199 { mpiWorld->allReduce(E_RRT, MPIUtil::ReduceSum, true); in energyAndGrad()
200 *E_RRTptr += E_RRT; in energyAndGrad()
208 …const double scaleFac, ScalarFieldTildeArray* grad_Ntilde, IonicGradient* forces, matrix3<>* E_RRT… in energyAndGrad()
235 if(E_RRT) in energyAndGrad()
236 *E_RRT -= scaleFac * convolveStress(Kernel_ij, SG, Ntilde[j]); in energyAndGrad()
H A DVanDerWaals.h42 double energyAndGrad(std::vector<Atom>& atoms, const double scaleFac, matrix3<>* E_RRT=0) const;
50 …c, ScalarFieldTildeArray* grad_Ntilde=0, struct IonicGradient* forces=0, matrix3<>* E_RRT=0) const;
H A DElecVars.cpp483 matrix3<> E_RRT; in latticeGrad() local
485 { E_RRT += e->eInfo.qnums[q].weight * ( in latticeGrad()
496 E_RRT(iDir,jDir) += tauStress_ij; in latticeGrad()
498 E_RRT(jDir,iDir) += tauStress_ij; in latticeGrad()
503 mpiWorld->allReduce(E_RRT, MPIUtil::ReduceSum); in latticeGrad()
507 E_RRT += id * (e->ener.E["KE"] + e->ener.E["EH"] + e->ener.E["Exc"] + e->ener.E["EXX"]); in latticeGrad()
510 E_RRT += 0.5 * e->coulomb->latticeGradient(nTilde, nTilde); in latticeGrad()
512 e->exCorr(get_nXC(), 0, false, &tau, 0, &E_RRT); in latticeGrad()
517 (*e->exx)(aXX, omega, F, C, 0, &E_RRT); in latticeGrad()
521 { fluidSolver->get_Adiel_and_grad(0, 0, 0, &E_RRT); in latticeGrad()
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H A DSpeciesInfo_internal.cpp100 const complex* ccE_n, double* E_nRadial, vector3<complex*> E_atpos, array<complex*,6> E_RRT, in nAugmentGrad_sub() argument
106 …<Nlm>(nagIndex[ptr], S, G, nCoeff, dGinv, nRadial, atpos, ccE_n, E_nRadial, E_atpos, E_RRT, false); in nAugmentGrad_sub()
110 const complex* ccE_n, double* E_nRadial, vector3<complex*> E_atpos, array<complex*,6> E_RRT, in nAugmentGrad() argument
115 …, nCoeff, S, G, nCoeff, dGinv, nRadial, atpos, ccE_n, E_nRadial, E_atpos, E_RRT, nagIndex, nagInde… in nAugmentGrad()
119 const complex* ccE_n, double* E_nRadial, vector3<complex*> E_atpos, array<complex*,6> E_RRT, in nAugmentGrad() argument
122 …entGrad, (S, G, nCoeff, dGinv, nRadial, atpos, ccE_n, E_nRadial, E_atpos, E_RRT, nagIndex, nagInde… in nAugmentGrad()
H A DSpeciesInfo.cu107 const complex* ccE_n, double* E_nRadialTemp, vector3<complex*> E_atpos, array<complex*,6> E_RRT, in nAugmentGrad_kernel() argument
119 …nagIndex[ptr], S, G, nCoeff, dGinv, nRadial, atpos, ccE_n, E_nRadialThread, E_atpos, E_RRT, dummy); in nAugmentGrad_kernel()
133 const complex* ccE_n, double* E_nRadial, vector3<complex*> E_atpos, array<complex*,6> E_RRT, in nAugmentGrad_gpu() argument
147 …ck>>>(S, G, nCoeff, dGinv, nRadial, atpos, ccE_n, E_nRadialTemp, E_atpos, E_RRT, nagIndex, nagInde… in nAugmentGrad_gpu()
158 const complex* ccE_n, double* E_nRadial, vector3<complex*> E_atpos, array<complex*,6> E_RRT, in nAugmentGrad_gpu() argument
161 …rad_gpu, (S, G, nCoeff, dGinv, nRadial, atpos, ccE_n, E_nRadial, E_atpos, E_RRT, nagIndex, nagInde… in nAugmentGrad_gpu()
H A DSpeciesInfo_internal.h226 …const complex* ccE_n, double* E_nRadial, vector3<complex*> E_atpos, array<complex*,6> E_RRT, bool …
240 E_nRadial, dotPrefac, E_RRT[0]);
244 if(E_RRT[0])
246 E_RRT[iDir][i] -= functor.nPrimeE_n[iDir] * qvec[iDir] //from radial function
251 E_RRT[iDir+3][i] -= functor.nPrimeE_n[jDir] * qvec[kDir]; //from radial function
258 const complex* ccE_n, double* E_nRadial, vector3<complex*> E_atpos, array<complex*,6> E_RRT,
263 const complex* ccE_n, double* E_nRadial, vector3<complex*> E_atpos, array<complex*,6> E_RRT,
H A DIonInfo.h135 …void pairPotentialsAndGrad(class Energies* ener=0, IonicGradient* forces=0, matrix3<>* E_RRT=0) co…
138 double calcEpulay(matrix3<>* E_RRT=0) const;
H A DSpeciesInfo_augment.cpp203 ScalarFieldTildeArray E_RRT(6); if(Eaug_RRT) nullToZero(E_RRT, gInfo); in augmentDensityGridGrad() local
213 Eaug_RRT ? array<complex*,6>(dataPref(E_RRT)) : array<complex*,6>(), in augmentDensityGridGrad()
222 E_RRTsumData[ij] = sum(E_RRT[ij]); in augmentDensityGridGrad()
/dports/science/jdftx/jdftx-1.6.0/jdftx/core/
H A DCoulombPeriodic.cpp64 matrix3<> E_RRT; //stress * volume (computed if E_RRTptr non-null) in energyAndGrad() local
76 E_RRT = (-0.5 * 4*M_PI * Ztot*Ztot * (-0.5*sigmaSq) / detR) * matrix3<>(1,1,1); in energyAndGrad()
100 E_RRT -= (0.5*minus_E_r_by_r) * outer(rVec,rVec); in energyAndGrad()
126 E_RRT += (0.5*SG.norm()) * (minus_eGprime_by_G * outer(Gcart,Gcart) - eG*matrix3<>(1,1,1)); in energyAndGrad()
130 if(E_RRTptr) *E_RRTptr += E_RRT; in energyAndGrad()
H A DCoulombSlab.cpp66 matrix3<> E_RRT; //stress * volume (computed if E_RRTptr non-null) in energyAndGrad() local
102 E_RRT -= (0.5*minus_E_r_by_r) * outer(rVec,rVec); in energyAndGrad()
152 E_RRT += (prefac * c * minus_zTerm_G_by_G) * outer(Gcart,Gcart); in energyAndGrad()
161 E_RRT -= E12*matrix3<>(1,1,1); in energyAndGrad()
170 E_RRT += E_RRTzz * outer(zHat,zHat); in energyAndGrad()
172 *E_RRTptr += E_RRT; in energyAndGrad()
H A DCoulombIsolated.cpp41 double energyAndGrad(std::vector<Atom>& atoms, matrix3<>* E_RRT) const in energyAndGrad()
70 if(E_RRT) in energyAndGrad()
72 *E_RRT -= minus_dE_r_by_r * outer(rVec,rVec); in energyAndGrad()
H A DCoulombWire.cpp177 matrix3<> E_RRT; //stress * volume (computed if E_RRTptr non-null) in energyAndGrad() local
209 E_RRT -= (0.5*minus_E_r_by_r) * outer(rVec,rVec); in energyAndGrad()
260 E_RRT += (E12_rho/rho12) * outer(rho12cart,rho12cart); in energyAndGrad()
270 E_RRT += E_RRTzz * outer(zHat,zHat); in energyAndGrad()
272 *E_RRTptr += E_RRT; in energyAndGrad()
H A DCoulomb.h118 virtual double energyAndGrad(std::vector<Atom>& atoms, matrix3<>* E_RRT=0) const=0;
147 double energyAndGrad(std::vector<Atom>& atoms, matrix3<>* E_RRT=0) const;
H A DCoulomb.cpp250 double Coulomb::energyAndGrad(std::vector<Atom>& atoms, matrix3<>* E_RRT) const in energyAndGrad()
289 Eewald += ewald->energyAndGrad(atoms, E_RRT); in energyAndGrad()
296 else Eewald = ewald->energyAndGrad(atoms, E_RRT); in energyAndGrad()
/dports/science/jdftx/jdftx-1.6.0/jdftx/fluid/
H A DPCM_internal.cpp75 …larFieldTilde& E_phi, double& E_pCavity, double nc, double sigma, double pCavity, matrix3<>* E_RRT) in propagateGradient() argument
86 if(E_RRT) in propagateGradient()
87 *E_RRT -= n->gInfo.dV * (dotOuter(E_Dphi, Dphi) + dotOuter(E_Dn, Dn)); in propagateGradient()
103 …nst ScalarField& n, ScalarField& nEx, const ScalarField* A_nEx, ScalarField* A_n, matrix3<>* E_RRT) in expandDensity() argument
125 if(E_RRT) in expandDensity()
126 *E_RRT += (1./n->gInfo.nr) * convolveStress(w, A_nBarTilde, J(n)) in expandDensity()
H A DPCM_internal.h56 …FieldTilde& E_phi, double& E_pCavity, double nc, double sigma, double pCavity, matrix3<>* E_RRT=0);
63 …larField& n, ScalarField& nEx, const ScalarField* A_nEx=0, ScalarField* A_n=0, matrix3<>* E_RRT=0);