Updated dimer.F

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graeme
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Updated dimer.F

Post by graeme »

Improved formatting for the out.dat file was checked into cvs. I also added a routine to deal with periodic boundaries into dimer.F.

Chain.F no longer prints that it is doing an NEB calculation for regular vasp runs.

I've updated the tar file.
hou
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Joined: Thu May 26, 2005 2:26 pm

Re: Updated dimer.F

Post by hou »

graeme wrote:Improved formatting for the out.dat file was checked into cvs. I also added a routine to deal with periodic boundaries into dimer.F.

Chain.F no longer prints that it is doing an NEB calculation for regular vasp runs.

I've updated the tar file.
There exists tiny bug at 218, 219 and 300 lines in dimer.F.
218 line: !subroutine Chain_Init(T_INFO,IO)
219 line: subroutine Dimer_Init(T_INFO,IO)
300 line: end subroutine Chain_Init
What is the subroutine to be defined? Chain_Init or Dimer_Init?
From the tests, I guess that it should be subroutie Dimer_Init. Is it righit?
Thanks!
graeme
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Post by graeme »

The name of the main routine has changed over time, and the older names, such as chain_init, are still present as comments in the code.

I've removed the old calls to clearify the code, leaving dimer_init and dimer_force. This is updated in cvs. These changes should not affect the building or running of the dimer method.
graeme
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Posts: 1998
Joined: Tue Apr 26, 2005 4:25 am
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