Searched refs:ionWidth (Results 1 – 10 of 10) sorted by relevance
/dports/science/jdftx/jdftx-1.6.0/jdftx/opt/VASPinterface/ |
H A D | test.cpp | 41 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()
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H A D | FluidInterface.cpp | 96 *sigma = e.iInfo.ionWidth/Angstrom; in DeclareFortranFunction()
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/dports/science/jdftx/jdftx-1.6.0/jdftx/electronic/ |
H A D | IonInfo.cpp | 57 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()
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H A D | IonInfo.h | 127 double ionWidth; //!< width for gaussian representation of nuclei variable
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H A D | Dump.cpp | 412 if(iInfo.ionWidth) nboundTilde = gaussConvolve(nboundTilde, iInfo.ionWidth); in operator ()()
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/dports/science/jdftx/jdftx-1.6.0/jdftx/core/ |
H A D | Coulomb.cpp | 199 …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()
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H A D | Coulomb_internal.h | 102 CoulombIonKernel_calc(double ionWidth) : expFac(0.5*ionWidth*ionWidth) {} in CoulombIonKernel_calc()
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H A D | Coulomb.h | 201 …double ionWidth; //!< Range separation parameter for dealing with point charges in the embedded me… variable
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/dports/science/jdftx/jdftx-1.6.0/jdftx/commands/ |
H A D | pcm_params.cpp | 287 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()
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/dports/science/jdftx/jdftx-1.6.0/jdftx/fluid/ |
H A D | FluidSolver.cpp | 312 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()
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