 |
JDFTx
1.7.0
|
|
|
JDFTx
1.7.0
|
|
Parameters controlling SCF iteration. More...
#include <SCFparams.h>
Public Types | |
| enum | MixedVariable { MV_Density , MV_Potential } |
Public Attributes | |
| int | nEigSteps |
| number of steps of the eigenvalue solver per iteration (use elecMinParams.nIterations if 0) | |
| double | eigDiffThreshold |
| convergence threshold on the RMS change of eigenvalues | |
| string | historyFilename |
| Read SCF history in order to resume a previous run. | |
| enum SCFparams::MixedVariable | mixedVariable |
| Whether we are mixing the density or the potential. | |
| double | qKerker |
| Wavevector controlling Kerker preconditioning. | |
| double | qKappa |
| wavevector controlling long-range damping (if negative, auto-set to zero or fluid Debye wave-vector as appropriate) | |
| bool | verbose |
| Whether the inner eigensolver will print progress. | |
| double | mixFractionMag |
| Mixing fraction for magnetization density / potential. | |
 Public Attributes inherited from PulayParams | |
| FILE * | fpLog |
| Stream to log iterations to. | |
| const char * | linePrefix |
| prefix for each output line of Pulay (default "Pulay: ") | |
| const char * | energyLabel |
| Label for the minimized quantity (default "E") | |
| const char * | energyFormat |
| printf format for the minimized quantity (default "%22.15le") | |
| int | nIterations |
| maximum iterations (single point calculation if 0) | |
| double | energyDiffThreshold |
| convergence threshold for energy difference between successive iterations | |
| double | residualThreshold |
| convergence threshold on the residual | |
| int | history |
| Number of past residuals and vectors that are cached and used for mixing. | |
| double | mixFraction |
| Mixing fraction for total density / potential. | |
| double | qMetric |
| Wavevector controlling the metric for overlaps. | |
Parameters controlling SCF iteration.