[CPMD-list] Fwd: cpmd simulation-external potential

[Axel Kohlmeyer]

hi,

for this kind of information, you usually have to look 
into the source code. if you look in the file 'config.F'
you'll find out, that the keyword 'EXTERNAL POTENTIAL'
sets the logical variable EXPOT. 'grep -l EXPOT *.*'
gives a list of files, that use this flag. they are:
control_def.F
control.F
exterp.F
system.h
vofrhob.F
vofrhoc.F
vofrhos.F

upon closer inspection you'll find, that the file 'exterp.F'
is responsible for reading in the external potential
from a file named 'extpot.unfo.grid' (it's better to look 
at the serial version of the code as it is easier to follow),
and that the 'vofrhoX.F' files contain the code where the
external potential is applied.

some further info from the one-who-knows(tm) is available 
from the mailing list archives. try:

http://www.cpmd.org/pipermail/cpmd-list/2003-July/001118.html


hope this helps,
	axel kohlmeyer.
	
	
On Mon, 8 Dec 2003 11:09:58 -0800 (PST)  Ivan Ivanov wrote:

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> I have the same problem - could someone help? -- 
> 
> Note: forwarded message attached.
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> Subject: cpmd simulation
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> Dear CPMD USERS,
> 
> Is EXTERNAL POTENTIAL  keyword working?
> How do I specify my external electrostatic field?
> 
> I have an ascii file - 4 columns - X,Y,Z,PHI.
> X,Y,Z - in the same coordinate system as atoms specified in the input &ATOM 
> section.
> PHI- electrostatic potential in units kT/e.
> 
> So, how to transform this file to the correct format required by the 
> program?
> 
> 
> Thank you very much,
> Franz
> 
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--

=======================================================================
Axel Kohlmeyer      e-mail:  axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum                   http://www.theochem.ruhr-uni-bochum.de
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.