PSCF v1.2
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This analyzer calculates the average of total hamiltonian and its components. The relevant mathematical formulas can be found in the relevant manual page about the theory.
The full parameter file format is shown below:
Meanings of the parameters are described briefly below:
Label | Description |
interval | number of steps between data samples |
outputFileName | name of output file |
nSamplePerBlock | number of samples per block average |
During the simulation, block average of total hamiltonian and its components are output to the file {outputFileName} every interval simulation steps.
At the end of the simulation,