QMC calculations of the Homegeneous Electron Gas in 3D (HEG3D)
Homogeneous electron gas
- heg.vmc.xml input file which defines a Slater Determinant and has a vmc block
- Complete example with various trial wavefunction is available here (2012-08-06)
Ideally, one only has to set rs
and the shell number to set the problem. However, the current
implementation requires that the parameters associated with the number
of particles have to be set consistently.
simulationcell/parameter/@name='rs' sets rs of the problem. condition is used to set the number of particles at the given rs.
Other parameters to set the number of particles have to be provided explicitly.
particleset/group/@size : number of particles per spin