| Added geometry optimization driver. Should encapsulate in serpate module. |
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over 24 years ago
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| Added DrfFrcs |
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over 24 years ago
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| Not sure what happended here!? |
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over 24 years ago
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| Added improved SCF convergence criteria and a backtracking algorithm (partiall) for control of the quasi-newton optimization. |
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over 24 years ago
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| Pennetration function for computing PACs |
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over 24 years ago
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| BraKetBlocks now replaced by BraBloks |
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over 24 years ago
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| SLATEC routines for computing ERF AND ERFC. Used by SpecFun |
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over 24 years ago
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| Testing routine for interpolation functions parameterized in lookuptables |
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over 24 years ago
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| Added use of SpecFun, PFunk for computation of pennetration acceptability. |
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over 24 years ago
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| Added new quartic interpolation lookuptables |
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over 24 years ago
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| Removed NBasF and other stuff that prohibits different blocking schemes (for example 3*NAtoms for geometry optimization work). |
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over 24 years ago
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| Removed the stop. Halt should now go to full traping |
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over 24 years ago
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| Added some (mediocre) support for printing CRDS info to *.geo |
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over 24 years ago
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| Added * as a Special character |
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over 24 years ago
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| Added NoTags_O flag to TrixFile |
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over 24 years ago
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| Added MD0 as input variable for start of third dimension of MD. |
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over 24 years ago
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| Added SpecFun support for new function tables, and FTest for testing them. |
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over 24 years ago
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| Fixed (Hopefully) the previous/current tags. |
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over 24 years ago
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| Removed put and get for ENucNuc from CRDS type IO. |
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over 24 years ago
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| Got rid of lame dHGLen, added IGeo as unit for .geo file. |
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over 24 years ago
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| Add grad info to CRDS type, PrimPair as a global object. |
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over 24 years ago
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| Copyright notice |
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over 24 years ago
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| Copyright banner |
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over 24 years ago
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| File that hast the maximum ell for HG and SP type arrays. |
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over 24 years ago
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| new |
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over 24 years ago
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| TreeWaling functionality for both KxcGen and XCForce |
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over 24 years ago
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| Support module for XCForce |
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over 24 years ago
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| Uses TreeWalk now. |
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over 24 years ago
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| Added global CubeRoot. |
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over 24 years ago
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| *** empty log message *** |
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over 24 years ago
|
