[Pw_forum] Re: pw.2.0 vs. pw.1.3

[Gerardo Ballabio]

Hi Aaron,
I'm forwarding your message to the pw_forum mailing list
(pw_forum at pwscf.org). I'm not able to answer your question, but I'm sure
that someone there can.

Gerardo

On Tue, 2004-03-02 at 15:40, aaron at nemo.physics.ncsu.edu wrote:
> Hi Gerardo,
> 
> As you probably know I am working to implement an algorithm with meta
> dynamics based on the recent work by M Iannuizzi, A. Laio and M.  
> Parrinello (PRL 90, 238302).  In pw.1.3.0 the calculation was specified as
> 'md', ion_dynamics='meta' and the result was the flow of control was
> directed toward my module metadynamics rather than dynamics.  Now the
> pw.2.0 code comments the flow of control is obsolete (below is printed the
> lines from ./PW/input.f90).  This was accomplished by setting iswitch
> value appropriately (3) and calc='me'.  I'd like to ask you or any of the
> other authors to suggest how to accomplish this in pw.2.0 ?
> 
> Thanks
> 
> Aaron
> <> 
> ! My first attempt at implementation of md with metadynamics module in 
> pw.2.0
> 
>   IF ( TRIM( calculation ) == 'md' ) THEN
>      SELECT CASE ( TRIM( ion_dynamics ) )
>      CASE ( 'verlet' )
>         iswitch = 3 ! ... obsolescent: do not use in new code ( 29/10/2003 
> C.S.)
>      CASE ( 'constrained-verlet' )
>         iswitch = 4 ! ... obsolescent: do not use in new code ( 29/10/2003 
> C.S.)
>      CASE ( 'beeman' )
>         iswitch = 3 ! ... obsolescent: do not use in new code ( 29/10/2003 
> C.S.)
>         calc = 'md'
>         ntcheck = nstep + 1
>      CASE ('meta')
>         iswitch = 3
>         calc = 'me'
>      CASE DEFAULT
>         CALL errore( ' iosys ', 'calculation=' // TRIM( calculation ) // &
>                    & ': ion_dynamics=' // TRIM( ion_dynamics ) // &
>                    & ' not supported', 1 )
>      END SELECT
>   END IF
> 
> 
>