Difference between revisions of "Adding a model to OPTIM"
import>Mp466 |
import>Mp466 |
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of the algorithms. |
of the algorithms. |
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| − | The program must know the number of atoms of the system at the |
+ | The program must know the number of atoms of the system at the onset |
to allocate the correct amount of memory. This is a list of the minimum |
to allocate the correct amount of memory. This is a list of the minimum |
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number of routines you may need to change. |
number of routines you may need to change. |
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Revision as of 19:12, 27 June 2008
Adding a potential into the optim TS sampling program requires at least coordinates, energies and gradients. Hessian can also be used in some of the algorithms.
The program must know the number of atoms of the system at the onset to allocate the correct amount of memory. This is a list of the minimum number of routines you may need to change.
1. getparms.f starts the program opens input file odata, set NATOMS
1.5 optim.f calls keyword
2. key.f90 module for keywords
3. keywords.f reads odata and intilizes energy functions
4. fetchz.f read structure for CONNECT runs calls pertable
5. pertable.f add AM ATSYM to symbol table, assigns atomic mass
6. potential.f Main interface between OPTIM and external potential
7. finailio.f output