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JDFTx
1.7.0
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JDFTx
1.7.0
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Public Member Functions | |
| Site (string name, int atomicNumber=0) | |
| void | setup (const GridInfo &gInfo) |
| initialize the radial functions from the properties specified above | |
| operator bool () const | |
| return whether site has been setup | |
Public Attributes | |
| string | name |
| site name | |
| double | Rhs |
| hard sphere radius | |
| int | atomicNumber |
| necessary for vdW parameters | |
| double | Znuc |
| double | sigmaNuc |
| magnitude of the nuclear charge (positive) and corresponding gaussian width | |
| double | Zelec |
| double | aElec |
| magnitude of electron charge (positive) and corresponding cuspless-exponential width | |
| double | Zsite |
| site charge in electrons | |
| double | deltaS |
| G=0 correction potential due to electron-fluid and fluid-fluid charge kernel mismatch. | |
| double | sigmaElec |
| double | rcElec |
| width and location of peak in electron charge distribution | |
| string | elecFilename |
| string | elecFilenameG |
| include electron charge density from real- or G- space radial ASCII file | |
| double | alpha |
| double | aPol |
| isotropic polarizability and corresponding cuspless-exponential width | |
| std::vector< vector3<> > | positions |
| Positions w.r.t molecular origin in the reference orientation. | |
| RadialFunctionG | w0 |
| RadialFunctionG | w1 |
| RadialFunctionG | w2 |
| RadialFunctionG | w3 |
| RadialFunctionG | w1v |
| RadialFunctionG | w2m |
| Hard sphere weight functions. | |
| RadialFunctionG | elecKernel |
| RadialFunctionG | chargeKernel |
| RadialFunctionG | polKernel |
| Electron density, net charge density and polarizability kernels for the sites. | |