Viewing all changes in revision 93.
- Committer: Alberto Garcia
- Date: 2006-01-17 14:01:54 UTC
- mfrom: (unknown (missing)) (unknown (missing)) (unknown (missing)) (unknown (missing))
- Revision ID: Arch-1:siesta@uam.es--2005%siesta-devel--reference--1.5--patch-4
Zmatrix information output and re-starting options (+fixes)
The program now writes a summary of the zmatrix *explicit* variables
at each step of the optimization phase.
New option MD.UseSaveZM added to preserve Zmatrix information accross runs.
New zmatrix test.
Other fixes:
- Remove comment from optim.F implying that it does not work for variable cell
relaxations.
- Fix computation of lattice angles in wxml/flib_wcml.f90.
The program now writes a summary of the zmatrix *explicit* variables
at each step of the optimization phase.
New option MD.UseSaveZM added to preserve Zmatrix information accross runs.
New zmatrix test.
Other fixes:
- Remove comment from optim.F implying that it does not work for variable cell
relaxations.
- Fix computation of lattice angles in wxml/flib_wcml.f90.
- files added:
- Src/Tests/Reference/zmatrix.out
- Src/Tests/zmatrix
- files modified:
- Docs/siesta.ind
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