NPT_F with surfaces

[Travis]

CONSTRAINT X, Y, Z, XY, XZ, YZ under 
https://manual.cp2k.org/trunk/CP2K_INPUT/MOTION/CELL_OPT.html

On Monday, June 25, 2018 at 2:16:41 PM UTC-4, Marcelo Carignano wrote:
>
> Hello,
>
> I see at the end of cell_opt_utils.F (V 5.1) the code copied below 
> suggesting that different constraints for the box deformation can be 
> defined.
> It is a CASE statement using my_constraint_id as argument.
>
> How and where can this variable be defined? I do not see how to control 
> this from the input.
> Should I (hard) define constraint_id and recompile?
>
> Thanks,
>
> Marcelo.
>
>       SELECT CASE (my_constraint_id)
>
>       CASE (fix_x)
>
>          gradient(1:2) = 0.0_dp
>
>          gradient(4) = 0.0_dp
>
>       CASE (fix_y)
>
>          gradient(2:3) = 0.0_dp
>
>          gradient(5) = 0.0_dp
>
>       CASE (fix_z)
>
>          gradient(4:6) = 0.0_dp
>
>       CASE (fix_xy)
>
>          gradient(1:5) = 0.0_dp
>
>       CASE (fix_xz)
>
>          gradient(1:2) = 0.0_dp
>
>          gradient(4:6) = 0.0_dp
>
>       CASE (fix_yz)
>
>          gradient(2:6) = 0.0_dp
>
>       CASE (fix_none)
>
>          ! Nothing to do
>
>       END SELECT
>
>
>
> On Sunday, January 26, 2014 at 1:49:33 PM UTC+3, Florian Schiffmann wrote:
>>
>> Hi,
>>
>> what Marcella says is correct in an ideal world. In reality there are 
>> numerics,... if it happens that your cell changes or you want to be on the 
>> save side, you might want to set the cell gradient in the nonperiodic 
>> direction to a perfect 0.
>> This can be done in the cell_opt_utils.F at the end of the subroutine 
>> get_dg_dh.
>> simply set gradient(n)=0.0_dp (n=1 for x, n=3 for y, n=6 for z as np 
>> direction).
>> Recompile and your cell is fixed in that direction. 
>>
>> Flo
>>
>
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