UserDefinedStates
UserDefinedStates
Section States
Type block
Instead of using the ground state as initial state for
time-propagations it might be interesting in some cases
to specify alternate states. Like with user-defined
potentials, this block allows you to specify formulas for
the orbitals at t=0.
Example:
%UserDefinedStates
1 | 1 | 1 | formula | "exp(-r^2)exp(-i0.2*x)" | normalize_yes
%
The first column specifies the component of the spinor, the second column the number of the state and the third contains k-point and spin quantum numbers. Column four indicates that column five should be interpreted as a formula for the corresponding orbital.
Alternatively, if column four states file the state will be read from the file given in column five.
%UserDefinedStates
1 | 1 | 1 | file | "/path/to/file" | normalize_no
%
Octopus reads first the ground-state orbitals from the restart/gs directory. Only the states that are specified in the above block will be overwritten with the given analytic expression for the orbital.
The sixth (optional) column indicates whether Octopus should renormalize the orbital. The default (no sixth column given) is to renormalize.
Options:
- file:
Read initial orbital from file.
Accepted file formats, detected by extension: obf, ncdf and csv (real only).
- formula:
Calculate initial orbital by given analytic expression.
- normalize_yes:
Normalize orbitals (default).
- normalize_no:
Do not normalize orbitals.