| RMC_POT++ |
|
|
|
|
|
|
| Date |
Version |
Description of
the change |
Changed routines |
|
|
|
| 2010.06.30 |
1.0 |
Starting version developed from RMC_combined (combining RMC_new
and multi) |
all |
|
|
|
| 2010.11.16 |
1.0.1 |
En
error occurring only for EXAFS data in case of consecutive or multi-threaded
execution with 1 thread was fixed. |
Threads.cpp |
|
|
|
| 2010.10.19 |
1.1 |
Changes
concerning the sigma parameter scaling of the potential related interactions,
introducing NB weight mode=2, and zero for sigma. The npotaccpeted was
introduced, it is displayed and read only if potential<0, but it is
written in the configuration file, if _POTENTIAL is on. A small error
concerning the original chi2 calculation for the coordnation number
constarint, if scalable sigma was given was corrected. A small error
preventing the program to run in case of the total number of atoms were smaller,
than the desired number of atoms in a gridcell was fixed. |
Threads.cpp |
|
|
|
| 2010.11.23 |
Some small error were corrected. In DataMat:CalcdV for local
invariance it was prevented, that in case the last bin should exceed the
sqrt(3), array elements of sfactorcube would go over the existing elements of
sfactorcube. In RunParams lead series index=0 was prevented. |
DataMat.cpp RunParams.cpp |
|
|
(and |
| 2011.02.02 |
The cosine distribution of bond angles constraint was updated
with the possibility to use an experimental distribution for fitting read
from a file (method 3). |
CosDistrConst.cpp, RunParams.cpp |
|
|
|
| 2011.02.07 |
The local invarinace calculation was updated, the distance based
method, and separate dr_loc and xmax_loc was added, the input format changed,
see the manual. |
RunParams.cpp, ChiSquared.cpp, History.cpp |
|
|
|
|
|
|
|
|
|
|
|
|
Go to RMC++ home |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| |
|
|
|
|
tested for atomic rmc with
AsSeI system with swap and without with 1, 3,5 moved atoms; with CH3I with
FNC with atomic move with 1,5 moved atom; molecular move with CCl4 |
| |
|
|
|
|
| |
|
|
|
|
|
|
| |
|
|
|
|
|
|
| |
|
|
|
|
| |
|
|
|
|
| |
|
|
|
|
|
|
| |
|
|
|
|
| |
|
|
|
|
| |
|
|
|
|
| |
|
|
|
|
| |
|
|
|
|
| |
|
|
|
|
|
|
| |
|
|
|
|
| |
|
|
|
|
|
|
| |
|
|
|
|
| |
|
|
|
|
| |
|
|
|
|
| |
|
|
|
|
| |
|
|
|
|
| |
|
|
|
|
| |
|
|
|
|
| |
|
|
|
|
| |
|
|
|
| |
|
|
|
|
|
|
| |
|
|
|
|
| |
|
|
|
|
| |
|
|
|
| |
|
|
|
| |
|
|
|
| |
|
|
|
| |
|
|
|
| |
|
|
|
|
| |
|
|
|
|
| |
|
|
|
|
| |
|
|
|
|
|
|
|
|
|
|
|
|
|
Go to RMC++ home |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|