1. Ports to new machines or machine specific changes
4. DEFAULTS in input and throughout the code
7. MINOR or relatively insignificant changes
8. ALGORITHMS: additions or changes to existing functional ability
· added new timing for rs6k. Works on sp3nersc. Others to be tested. David Raczkowski
· Re-ported to the SP3 at NPACI. David Roundy
· Fixed sysvars for origin2k. David Raczkowski
· updated port to origin200 and origin 2000 David Roundy
· ported to sp3 at NERSC David Raczkowski
· extended the allowed FFT grids for Alpha Peter Haynes
· Fixed a bug in the relax_recycle_H feature. Now it should work properly whether or not there is a CHECKPOINT file present.
· Fixed a bug that made the pressure always relax to zero even when it should have been relaxing to a nonzero pressure.
· fixed old bug in mixer to make vxc0 the same on all machines
· fixed transpose problem in matinvert.
· Fixed a bug in angular.f that seemed to only affect modi4, which was found by Soung Hoon. Yay! This bug caused a crash on modi4 when calculating the angularly resolved density of states, but annoyingly didnt affect other machines.
· Fixed a memory leak in the calculation of the density of states. This probably was not a big problem, since it only leaked 8kB per processor per DOS calculation.
· made it not crash running relax_recycle_H if there is no CHECKPOINT
file available.
· Added a mini-change to the preprocessing of the adjustfft function so that it may be easier to support multiple fft options on the same platform.
· added diagonlization_method as a keyword in esdf_mod.f90
· Added a feature to not include fractional translations, if you set number_symmetry_ops -2.
· made it so if the lattice vectors are left-handed than the 2 and 3rf LV are switched. The coordinates of the atoms and the grid and shift the kpoints are also switched.
· Inputread converted to F90 (Peter Haynes) with help of esdf of Chris Pickard
· changed accuracy of fermilevel to give # electrons accurate to 10^-12.
more consistent with the uccupation cutoff of 10^-12 - David Raczkowski
· made default polarization 0.2 from 0.0 David Raczkowski
· changed to allow up to 99 k-points and up to 999 bands (previously restricted to 9 and 99) in the wavefunction visualization Peter Haynes
· added html to makefile
· Added output to check whether the Broyden mixing is actually changing
the potential.
· for making dist now prompts for a new version number, changes the version number and then tars up a distribution labelled by the new version number and gzips the tar file.
· removed most of the unused files in scilib.f. Only sscal was used and it now resides in the routine that calls it(symm_ident).
· made all calls to a 3x3 inverse to be to matinert. Removed 2 instances of invers(). Matinvert is coded by hand to give the inverse and return the value of the determinant.
· Relax converted from C to F90 Peter Haynes
· Got rid of oldfiles.
· Fixed the estimated memory usage, although Im still not sure its correct.Changes by DJR:
· Major update to documentation.
· A new flag set to do more than one band fft at the time. Michel Cote
· modified the band structure calculation so the code allocates only one wavefunction since we do not need to keep the information.
· enables a new option to 'occupy_levels' called 'excited' which just sets HOMO and LUMO occupations to 0.5 Peter Haynes
·