Siesta (sisl.io.siesta
)ΒΆ
The interaction between sisl and Siesta is one of the main goals due to the implicit relationship between the developer of sisl and Siesta. Additionally the TranSiesta output files are also intrinsically handled by sisl.
fdfSileSiesta (filename[, mode, base]) |
FDF-input file |
outSileSiesta (filename[, mode, comment]) |
Output file |
xvSileSiesta (filename[, mode, comment]) |
Geometry file |
bandsSileSiesta (filename[, mode, comment]) |
Bandstructure information |
eigSileSiesta (filename[, mode, comment]) |
Eigenvalues as calculated in the SCF loop, easy plots using sdata |
pdosSileSiesta (filename[, mode, comment]) |
Projected DOS file with orbital information |
gridSileSiesta (filename[, mode]) |
Binary real-space grid file |
gridncSileSiesta (filename[, mode, lvl, access]) |
NetCDF real-space grid file |
dmSileSiesta (filename[, mode]) |
Density matrix file |
hsxSileSiesta (filename[, mode]) |
Hamiltonian and overlap matrix file |
ncSileSiesta (filename[, mode, lvl, access]) |
Generic NetCDF output file containing a large variety of information |
ionxmlSileSiesta (filename[, mode, comment]) |
Basis set information in xml format |
ionncSileSiesta (filename[, mode, lvl, access]) |
Basis set information in NetCDF files |
orbindxSileSiesta (filename[, mode, comment]) |
Orbital information file |
faSileSiesta (filename[, mode, comment]) |
Forces file |
fcSileSiesta (filename[, mode, comment]) |
Force constant file |
kpSileSiesta (filename[, mode, comment]) |
k-points file in 1/Bohr units |
rkpSileSiesta (filename[, mode, comment]) |
Special k-point file with units in reciprocal lattice vectors |
The TranSiesta specific output files are:
tshsSileSiesta (filename[, mode]) |
Geometry, Hamiltonian and overlap matrix file |
tsdeSileSiesta (filename[, mode]) |
Non-equilibrium density matrix and energy density matrix file |
tsgfSileSiesta (filename[, mode]) |
|
tsvncSileSiesta (filename[, mode, lvl, access]) |
TranSiesta potential input Grid file object |