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Searched refs:ionWidth (Results 1 – 10 of 10) sorted by relevance

/dports/science/jdftx/jdftx-1.6.0/jdftx/opt/VASPinterface/
H A Dtest.cpp41 double ionWidth; in main() local
42 getionsigma_(&ionWidth); in main()
43 printf("ionWidth = %lg A\n", ionWidth); in main()
51 double elWidth = 2*ionWidth; //width for some arbitrary electron density in main()
53 double ionPrefac = -1./(ionWidth*sqrt(2*M_PI)); in main()
61 double rhoIon = ionPrefac * exp(-0.5*pow(rIon/ionWidth,2)); in main()
H A DFluidInterface.cpp96 *sigma = e.iInfo.ionWidth/Angstrom; in DeclareFortranFunction()
/dports/science/jdftx/jdftx-1.6.0/jdftx/electronic/
H A DIonInfo.cpp57 ionWidth = 0.0; in setup()
60 ionWidth = std::max(ionWidth, 1.6*dRi); in setup()
64 ionWidth = 0.8*M_PI / sqrt(2*e->cntrl.Ecut); in setup()
67 …h of ionic core gaussian charges (only for fluid interactions / plotting) set to %lg\n", ionWidth); in setup()
178 if(computeStress and ionWidth) in update() local
180 rhoIon = gaussConvolve(rhoIon, ionWidth); in update()
235 { ccgrad_rhoIon += gaussConvolve(eVars.d_fluid, ionWidth); in ionicEnergyAndGrad()
238 if(ionWidth) in ionicEnergyAndGrad()
239 …E_RRT += 0.5*ionWidth*ionWidth * Lstress(eVars.d_fluid, rhoIon); //stress through gaussConvolve (j… in ionicEnergyAndGrad()
284 …E_RRT += e->coulomb->latticeGradient(ionWidth ? rhoIonBare : rhoIon, ccgrad_Vlocps, Coulomb::Point… in ionicEnergyAndGrad()
H A DIonInfo.h127 double ionWidth; //!< width for gaussian representation of nuclei variable
H A DDump.cpp412 if(iInfo.ionWidth) nboundTilde = gaussConvolve(nboundTilde, iInfo.ionWidth); in operator ()()
/dports/science/jdftx/jdftx-1.6.0/jdftx/core/
H A DCoulomb.cpp199 …if(pointChargeMode==PointChargeRight) in = gaussConvolve(in, ionWidth); //bandwidth-limit point ch… in operator ()()
201 …if(pointChargeMode==PointChargeLeft) outLR = gaussConvolve(outLR, ionWidth); //since point-charge … in operator ()()
228 …const ScalarFieldTilde& Xsmooth = (pointChargeMode==PointChargeLeft ? gaussConvolve(X, ionWidth) :… in latticeGradient()
236 …+ 0.5*ionWidth*ionWidth * Lstress(Xsmooth, KY);//propagated through gaussConvolve (just a gauss co… in latticeGradient()
380 …callPref(coulombAnalyticStress)(gInfoOrig.S, gInfoOrig.GGT, CoulombIonKernel_calc(ionWidth), X->da… in getIonKernelLatticeGradient()
442 ionWidth = sqrt(params.ionMargin / Gnyq); //Minimize real and reciprocal space errors in Coulomb()
443 …e-separation parameter for embedded mesh potentials due to point charges: %lg bohrs.\n", ionWidth); in Coulomb()
445 double expFac = 0.5*ionWidth*ionWidth; in Coulomb()
H A DCoulomb_internal.h102 CoulombIonKernel_calc(double ionWidth) : expFac(0.5*ionWidth*ionWidth) {} in CoulombIonKernel_calc()
H A DCoulomb.h201 …double ionWidth; //!< Range separation parameter for dealing with point charges in the embedded me… variable
/dports/science/jdftx/jdftx-1.6.0/jdftx/commands/
H A Dpcm_params.cpp287 e.iInfo.ionWidth = 0.; in process()
294 iss >> e.iInfo.ionWidth; in process()
304 case IonInfo::IonWidthManual: logPrintf("%lg", e.iInfo.ionWidth); break; in printStatus()
/dports/science/jdftx/jdftx-1.6.0/jdftx/fluid/
H A DFluidSolver.cpp312 if(e.iInfo.ionWidth) in FluidSolver()
317 { return (4*M_PI/gInfo.detR) * (-0.5*pow(e.iInfo.ionWidth,2)) * e.iInfo.getZtot(); in ionWidthMuCorrection()