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Updated dimer.F
Posted: Mon May 23, 2005 8:26 pm
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.
Re: Updated dimer.F
Posted: Thu May 26, 2005 2:32 pm
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!
Posted: Thu May 26, 2005 2:47 pm
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.
mail test
Posted: Sun May 29, 2005 1:31 am
by graeme
test