Difference between revisions of "Adding a model to OPTIM"
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import>Mp466 |
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number of routines you may need to change. |
number of routines you may need to change. |
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| − | 1. getparms.f starts the program opens input file odata, set NATOMS |
+ | 1. '''getparms.f''' starts the program opens input file odata, set NATOMS |
| − | 1.5 optim.f calls keyword |
+ | 1.5 '''optim.f''' calls keyword |
| − | 2. key.f90 module for keywords |
+ | 2. '''key.f90''' module for keywords |
| − | 3. keywords.f reads odata and intilizes energy functions |
+ | 3. '''keywords.f''' reads odata and intilizes energy functions |
| − | 4. fetchz.f read structure for CONNECT runs calls pertable |
+ | 4. '''fetchz.f''' read structure for CONNECT runs calls pertable |
| − | 5. pertable.f add model ID e.g (AM ATSYM) to symbol table, assigns atomic mass |
+ | 5. '''pertable.f''' add model ID e.g (AM ATSYM) to symbol table, assigns atomic mass |
| − | 6. potential.f Main interface between OPTIM and external potential |
+ | 6. '''potential.f''' Main interface between OPTIM and external potential |
| − | 7. finailio.f output |
+ | 7. '''finailio.f''' output |
| − | + | 8. '''geopt.f''' min.data.info files for pathsample |
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coordinates in X,Y,Z |
coordinates in X,Y,Z |
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| − | + | 9. '''CONNECT/ncutils.f90''' input path.info files for pathsample |
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| + | 10. '''NEB/nnutils.f90''' in RWG subroutine for outputing the correct neb.xyz.<a> |
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--[[User:mp466|mp466]] 15:28, 1 July 2008 (BST) |
--[[User:mp466|mp466]] 15:28, 1 July 2008 (BST) |
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Latest revision as of 19:26, 26 July 2009
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 model ID e.g (AM ATSYM) to symbol table, assigns atomic mass
6. potential.f Main interface between OPTIM and external potential
7. finailio.f output
8. geopt.f min.data.info files for pathsample
first line
energy, log product positive hessian eigen values, order point group, prime moments of inertia, order parameters (CHARMM)
coordinates in X,Y,Z
9. CONNECT/ncutils.f90 input path.info files for pathsample
10. NEB/nnutils.f90 in RWG subroutine for outputing the correct neb.xyz.<a>
--mp466 15:28, 1 July 2008 (BST)