| /dports/science/jdftx/jdftx-1.6.0/jdftx/fluid/ |
| H A D | Molecule.cpp | 79 int nGridLoc = int(ceil(gInfo.GmaxGrid/dG))+5; in setup() local
100 KernelR.transform(0, dG, nGridLoc, elecKernel); in setup()
137 KernelR.transform(0, dG, nGridLoc, KernelG); in setup()
139 for (int i=0; i<nGridLoc; i++) in setup()
192 for(int i=0; i<nGridLoc; i++) in setup()
204 std::vector<double> samples(nGridLoc); in setup()
225 …std::vector<double> w0(nGridLoc), w1(nGridLoc), w2(nGridLoc), w3(nGridLoc), w1v(nGridLoc), w2m(nGr… in setup()
226 for(int iG=0; iG<nGridLoc; iG++) in setup()
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| /dports/science/jdftx/jdftx-1.6.0/jdftx/electronic/ |
| H A D | SpeciesInfo_core.cpp | 58 int nGridLoc = int(ceil(e->gInfo.GmaxGrid/dG))+5; in setCore() local
83 dG, nGridLoc); in setCore()
84 tauCore.transform(0, dG, nGridLoc, tauCoreRadial); in setCore()
96 dG, nGridLoc); in setCore()
97 nCore.transform(0, dG, nGridLoc, nCoreRadial); in setCore()
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| H A D | SpeciesInfo_readFhi.cpp | 148 int nGridLoc = int(ceil(e->gInfo.GmaxGrid/dG))+5; in readFhi() local
155 … local potential (l=%d) to a uniform radial grid of dG=%lg with %d points.\n", lLoc, dG, nGridLoc); in readFhi()
156 channels[lLoc].VplusZbyr(Z).transform(0, dG, nGridLoc, VlocRadial); in readFhi()
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| H A D | SpeciesInfo_readUspp.cpp | 234 int nGridLoc = int(ceil(e->gInfo.GmaxGrid/dG))+5; in readUspp() local
247 … Transforming local potential to a uniform radial grid of dG=%lg with %d points.\n", dG, nGridLoc); in readUspp()
250 Vloc0.transform(0, dG, nGridLoc, VlocRadial); in readUspp()
278 …forming density augmentations to a uniform radial grid of dG=%lg with %d points.\n", dG, nGridLoc); in readUspp()
316 Qijl.transform(l, dG, nGridLoc, Qradial[qIndex]); in readUspp()
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| H A D | SpeciesInfo_readUPF.cpp | 174 int nGridLoc = int(ceil(e->gInfo.GmaxGrid/dG))+5; in readUPF() local
241 … Transforming local potential to a uniform radial grid of dG=%lg with %d points.\n", dG, nGridLoc); in readUPF()
242 Vloc.transform(0, dG, nGridLoc, VlocRadial); in readUPF()
367 …forming density augmentations to a uniform radial grid of dG=%lg with %d points.\n", dG, nGridLoc); in readUPF()
405 Qijl.transform(l, dG, nGridLoc, Qradial[qIndex]); in readUPF()
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| H A D | SpeciesInfo.cpp | 396 { int nGridLoc = int(ceil(gInfo.GmaxGrid/gInfo.dGradial))+5; in updateLatticeDependent() local
397 VlocRadial.updateGmax(0, nGridLoc); in updateLatticeDependent()
398 nCoreRadial.updateGmax(0, nGridLoc); in updateLatticeDependent()
399 tauCoreRadial.updateGmax(0, nGridLoc); in updateLatticeDependent()
400 for(auto& Qijl: Qradial) Qijl.second.updateGmax(Qijl.first.l, nGridLoc); in updateLatticeDependent()
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| H A D | SpeciesInfo_atomic.cpp | 422 int nGridLoc = int(ceil(e->gInfo.GmaxGrid/dG))+5; in getAtom_nRadial() local
423 n.transform(0, dG, nGridLoc, nRadial); in getAtom_nRadial()
485 int nGridLoc = int(ceil(e->gInfo.GmaxGrid/dG))+5; in getAtomPotential() local
486 d.transform(0, dG, nGridLoc, dRadial); in getAtomPotential()
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| H A D | VanDerWaals.cpp | 316 int nGridLoc = int(ceil(e->gInfo.GmaxGrid/dGloc))+5; in getRadialFunction() local
317 func.transform(0, dGloc, nGridLoc, funcTilde); in getRadialFunction()
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