Molcas Forum

dpvalverde

Member

Registered: 2018-02-25

Posts: 5

[SOLVED] File in XField module

Hi everybody,

I am beginner in the Molcas program and I have one question. I saw in the manual that is possible to write a separate file containing the position and the charge distribution. This file can be called by the Xfield module, however, I am not getting. How to include a file at the Xfield module?

Best regards
Danillo

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: [SOLVED] File in XField module

Just write:

XFIELD = <filename>

where "<filename>" is of course your filename, without the angle brackets. The only gotcha is that the file must be in the WorkDir.

nikolay

Member

From: Stuttgart

Registered: 2016-03-21

Posts: 54

Re: [SOLVED] File in XField module

To copy the file to what is called WorkDir one can use ">COPY" command.
Assuming the Xfield file is in the same directory as input, a working example is:

>COPY $CurrDir/<filename> $WorkDir/.
&gateway
...
Xfield
<filename>
...

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: [SOLVED] File in XField module

Since commands are run from the WorkDir itself, it is enough with ">COPY $CurrDir/<filename> ."

dpvalverde

Member

Registered: 2018-02-25

Posts: 5

Re: [SOLVED] File in XField module

This flag in XField module worked.

Thanks,
Danillo