63 THE TDHF AND TDKS PROGRAMS

command,t=,dt=,ns=,ng=,grsize=,print=; PULSE,options

The total propagation time (in au) is set by *t*; *dt* sets the
timestep and *ns*
the number of steps, where two of the three have to be provided.
*ng* sets the number of grid points in one
dimension (default = 0) and *grsize* the grid size in bohr
(default = 10 bohr).
Setting *ng* switches on the calculation of quantum
currents (see below). The option *print*
determines the
level of output (0=normal output, 1=object linear in matrices,
2=matrices as well, debug).
The subcommand `PULSE` determines the envelope
used, and takes several options depending on the envelope
selected. Possibilities are:

`NONE`: no pulse, no options`STEP, , length`

a DC-field of strength is applied in the th direction for a total time*length*(in au)`DC,`

a DC-field of strength is applied in the th direction. The field is switched on exponentially with a rate determined by .`TRAP,`

an oscillating field of strength is applied in the th direction. The field oscillates with angular frequency . The envelope reaches in one period of the field, stays constant for periods and then decays to zero in one period.`CW,`

an oscillating field of strength is applied in the th direction. The field oscillates with angular frequency . No envelope present.`CWSIN,`

an oscillating field of strength is applied in the th direction. The field oscillates with angular frequency and is switched on using a envelope, where determines how fast the field is switched on.`CWGAUSS,`

like`CWSIN`, but with a Gaussian envelope

All runs produce a file *($input).dat* (or *molpro.dat*)
which contains time-dependent properties, like the components of
the field, components of the dipole moment, total energy, orbital
occupation numbers, orbital energies and total number of
electrons. The Molpro output file specifies the order of the data
in the file. For very long runs the size of the file is restricted
by printing only every twentieth set of data.

In case of an unrestricted run three files are produced: *($input).dat, ($input)a.dat, ($input)b.dat*. The first file contains the
generic data about the field, total energy, dipole moments and the
expectation value of the total spin operator. The other two files
contain the orbital energies and occupation numbers for the
and electrons respectively.

`TDKS` and `TDUKS` use the options provided by the `KS` and `UKS` comands.
At the moment `TDKS`/`TDUKS`
suffers from numerical instabilities when
using strong fields. Divergence of the energy is observed,
possibly due to the use of quadrature for the evaluation of the
potential.

Quantum currents will be calculated when choosing . A cubic
grid will be computed of size *grsize* with a total of
gridpoints. The imaginary part of the density will be summed at
every timestep and after the dynamics the total current will be
evaluated at every gridpoint. The user can extract the required
data from this array by printing out parts of it, or by integrating
over point, but this requires actual coding, as this has not been
implemented sufficiently neat. It is also straightforward to
evaluate the currents at every timestep or at selected timesteps.
This is not done automatically, because it slows down the dynamics
considerably.

manual quickstart instguide update basis

molpro@molpro.net 2017-10-23