[CPMD-list] (no subject)

[Salomon Billeter]

Dear Rad, dear Axel,

> RB> I am wondering whether it is possible to invoke cpmd programmatically
to
> RB> perform a sequence of single point energy calculations. My intent is
to
> RB> perform such calculations to calculcate intensities and anharmonic
> RB> frequencies. I would like to have any suggestions on how to go about
it
> RB> if it is feasible at all.
>
> dear rad,
>
> i see two ways how you can do this:
>
> a) you modify the sourcecode of CPMD and write a 'driver'
>    routine to repeatedly call the subroutine wfopts and
>    then just modify any parameters you see fit (within the
>    constraints of what can be changed without initializing
>    everything from scratch).

a starting point for this already exists, see c)

> b) you write a script/program to generate a series of input
>    files and then run them one after another (or in parallel,
>    if you have the resources).
>    if you just move some coordinates around a little bit, you
>    can also just modify the GEOMETRY file between runs and do a
>    RESTART WAVEFUNCTION COORDINATES GEOFILE LATEST with the _same_
>    input file. this way you can re-use the wavefunction of the
>    previous runs and may be able to save some time.

c) you can use the EGO interface by choosing INTERFACE EGO in the
   &CPMD section. This interface is very versatile and not limited
   to QM/MM. You'll find more information in the file egointer.F
   and in the manual. There is a simple handshake using files, and
   both the input and the output are exchanged using files.

Best regards,
Salomon