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Re^2: Orbitals sorting with firefly

alex
yakovenko.alexander@gmail.com


Thanks for explanations Pedro!
My fault was considering indexes in orbitals as their positions in massive though you told about 'names' of orbitals itself without any relation of where it is at the moment. Just to ultimately confirm rearrangement logic, instructions

>iorder(119)=-123
>iorder(120)=-119


will give this sequence (exchange with names):
123, 119, 121, 122, 120

but no this (exchange with positions):
120, 123, 121, 122, 119

right?

Regards,
Alex

>First, you should understand that the command

>IORDER(n) =a,b,c,d ....

>fills the list of orbitals (starting at position n) with orbital numbers a,b,c,d , ...  A minus sign before the orbital numbermeans that the two orbitals should be exchanged( e.g.

> $guess  IORDER(n)=-p  $end  

> is the same as

> $guess IORDER(n)=p IORDER(p)=n  $end
>
>
>
>Therefore, your command

>IORDER(119)=123,119,120,121,122
>
>
>is equivalent to:

>IORDER(119)=123
>IORDER(120)=119
>IORDER(121)=120
>IORDER(122)=121
>IORDER(123)=122

>The subsequent commands IORDER(121)=-477 IORDER(122)=-475  put orbital 477 in position 121 and orbital 475 in position 122. The orbital list then becomes:

>123 | 119 | 477 | 475 | 122   orbital_id
>119 | 120 | 121 | 122 | 123   position

>you can see that orbital 120 is nowhere to be found, and that is the reason for the error you see.

>your IORDER instructions should have been:

>iorder(116)=-32
>iorder(117)=-30
>iorder(118)=-104
>iorder(119)=-123
>iorder(120)=-119
>iorder(121)=-477
>iorder(122)=-475
>
>
>The manuals are your friends!

>Pedro Silva


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