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@48efc3
|
17 years |
FrederikHeber |
MatrixContainer::MatrixContainer() debug message fixes only, …
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@0e8321
|
17 years |
FrederikHeber |
KeySetFile is stored without an additional last tab on each line
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@8449ed
|
17 years |
FrederikHeber |
joiner crashed due to incorrect destructing of MatrixContainer, …
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@115bf4
|
17 years |
FrederikHeber |
ForcesFile and TEFactors are _needed_, reincorporated. UniqueFragments …
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@38fc0d
|
17 years |
FrederikHeber |
Free(): only set to NULL if it was free'd otherwise it is already
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@cffff8
|
17 years |
FrederikHeber |
~MatrixContainer(): Bugfix - Free if Matrix[MatrixCounter] would also …
|
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@30fda2
|
17 years |
FrederikHeber |
commenting in header changed for the four main functions that …
|
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|
@c75363
|
17 years |
FrederikHeber |
HUGE REWRITE to allow for adaptive increase of the bond order, first …
|
|
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|
@e936b3
|
17 years |
FrederikHeber |
Velocities were not correctly handled, also not in fragments
First …
non_adaptive_molecuilder
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|
@c510a7
|
17 years |
FrederikHeber |
char lengths of 255 and MAXDUMMYSTRING replaced with define …
|
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|
@307fd1
|
17 years |
FrederikHeber |
Store/CheckAdj...() now also incorporate bond order to check against.
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|
@16b0c8
|
17 years |
FrederikHeber |
config file is again first argument and implemented test of …
|
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@9bd230
|
17 years |
FrederikHeber |
changed config file to first argument again and standard config name …
|
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@7e2c5c
|
17 years |
FrederikHeber |
bugfix: configpath and -name are not set to empty string.
|
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|
@584691
|
17 years |
FrederikHeber |
bugfix in main: without arguments, code would crash due to access of …
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@2456db
|
17 years |
FrederikHeber |
Full test for fragmentation procedure with readin of the adjacency …
|
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@7b1cea
|
17 years |
FrederikHeber |
configname is also stored in config structure, GetDefaultPath by …
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@36b128
|
17 years |
FrederikHeber |
Comply with test again: help and version command options exit at once
…
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|
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|
@dac5c5
|
17 years |
FrederikHeber |
added small test for NanoCreator
make clean install check reported …
|
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|
@f5306f
|
17 years |
FrederikHeber |
config::Load..() now get filename instead of pointer to file, bugfix …
|
|
|
|
@661288
|
17 years |
FrederikHeber |
Atoms in the fragments in the configs are again ordered as first …
|
|
|
|
@e565a8
|
17 years |
FrederikHeber |
removed some output lines (commented-out) mostly in …
|
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|
@8efbfc
|
17 years |
FrederikHeber |
FragmentMolecule(): status variable used when checking adjacency file …
|
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@d982bb
|
17 years |
FrederikHeber |
All filenames (const char *) have been transferred to defs.hpp
…
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@34d37c
|
17 years |
FrederikHeber |
storing and comparing Adjacency outsourced into two new functions.
…
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@2614f83
|
17 years |
FrederikHeber |
FragmentMolecule(): Adjacency store/check and parsing of KeySetFile …
|
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@bd8439
|
17 years |
FrederikHeber |
main(): thrown out unused stringstreams prefix and line
|
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@23409a
|
17 years |
FrederikHeber |
OutputConfigForListOfFragments(): various ofstream gathered into a …
|
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@1f7265
|
17 years |
FrederikHeber |
test.sh thrown out, as script is not needed anymore
|
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@e0f4da
|
17 years |
FrederikHeber |
Added some more files, especially the 'tests' subdirs containing test files
|
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@1ddebb
|
17 years |
FrederikHeber |
forgot to commit the actual autotest files listed during last commit, …
|
|
|
|
@b5279f0
|
17 years |
FrederikHeber |
Complete test kit (make check) for the three parts: pcp, molecuilder, …
|
|
|
|
@16cd31
|
17 years |
FrederikHeber |
AddXYZFile(): Bugfix - if element could not be parsed (e.g. elements …
|
|
|
|
@c72cbe
|
17 years |
FrederikHeber |
Load/StorePeriodentafel(): filename as parameter, if NULL default name …
|
|
|
|
@a829d1
|
17 years |
FrederikHeber |
new elementsdb-switch and command line options parsing parts moved …
|
|
|
|
@b021e4
|
17 years |
FrederikHeber |
Load/StorePeriodentafel(): filename as parameter, if NULL default name …
|
|
|
|
@8129de
|
17 years |
FrederikHeber |
Huge rewrite of initial command line parsing
config file argument is …
|
|
|
|
@370060
|
17 years |
FrederikHeber |
added VERSIONSTRING
|
|
|
|
@941b66
|
17 years |
FrederikHeber |
LoadPeriodentafel(): no more outputs of parsed elements
|
|
|
|
@2f6ae6
|
17 years |
FrederikHeber |
CalculateChemicalShieldingByReciprocalCurrentDensity(): …
|
|
|
|
@201832
|
17 years |
FrederikHeber |
normal blas (e.g. prefered gotoblas) instead of gslcblas is used in linking
|
|
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|
@41d75d
|
17 years |
FrederikHeber |
OpenFile..(): Nor even error output is suppressed if verbose==0
E.g. …
|
|
|
|
@77da65
|
17 years |
FrederikHeber |
ADDHYDROGEN and HAVE_DEBUG fix: config.h was not yet included
…
|
|
|
|
@e58fcb7
|
17 years |
FrederikHeber |
FragmentMolecule(): debug messages removed for ADDHYDROGEN
|
|
|
|
@bd7b85
|
17 years |
FrederikHeber |
AC_MSG_WARN if both optimization and debug present removed
As …
|
|
|
|
@da83f8
|
17 years |
FrederikHeber |
added --enable-optimization, thrown -g -O specifics out of …
|
|
|
|
@054af7
|
17 years |
FrederikHeber |
Pseudopots were so far not included in repository
|
|
|
|
@c9b32a
|
17 years |
FrederikHeber |
CalculateMagneticSusceptibility(): small fix in header to align column …
|
|
|
|
@464c6d
|
17 years |
FrederikHeber |
script files have paths (for bin programs used inside) now written …
|
|
|
|
@76b3dc
|
17 years |
FrederikHeber |
.csv files of linear response values are written on first level, …
|
|
|
|
@090299
|
17 years |
FrederikHeber |
molecuilder reads and stored ion velocities
Class atom has new …
|
|
|
|
@58ab18
|
17 years |
FrederikHeber |
ParseWannierFile(): BUGFIX - tagname could have been used …
|
|
|
|
@5bef9d
|
17 years |
FrederikHeber |
dynamicANOVA.sh added to scripts that are installed in bindir
|
|
|
|
@c76393
|
17 years |
FrederikHeber |
lots of changes only with regard to output of sigma, chi and moments
…
|
|
|
|
@51af4a
|
17 years |
FrederikHeber |
CalculateMagneticMoment(): N[] replaced by *N pointing to original …
|
|
|
|
@4f9fe2
|
17 years |
FrederikHeber |
changed all small, already inlined, functions to using HAVE_INLINE …
|
|
|
|
@d3482a
|
17 years |
FrederikHeber |
various suffix...[255] or filename[255] were changed from arrays to …
|
|
|
|
@d52fb5
|
17 years |
FrederikHeber |
dynamicANOVA script added
script is from himalaya, where it launches …
|
|
|
|
@77f1ae
|
17 years |
FrederikHeber |
exit statement missing if command line options were missing
"exit 1" …
|
|
|
|
@4f1369
|
17 years |
FrederikHeber |
Wannier-file split up: ComputeMWLF() into smaller functions
This …
|
|
|
|
@9bdd86
|
17 years |
FrederikHeber |
sawtooth() now takes array as second argument instead of double, index …
|
|
|
|
@cc9c36
|
17 years |
FrederikHeber |
CalculateChemicalShielding() renamed to CalculateMagneticMoment() and …
|
|
|
|
@87b8ed
|
17 years |
FrederikHeber |
CalculateChemicalShieldingByReciprocalCurrentDensity(): "Some" …
|
|
|
|
@34b70c
|
17 years |
FrederikHeber |
CalculateChemicalShieldingByReciprocalCurrentDensity(): NICS map …
|
|
|
|
@acd467
|
17 years |
FrederikHeber |
CalculateChemicalShieldingByReciprocalCurrentDensity(): PAS values …
|
|
|
|
@986488
|
17 years |
FrederikHeber |
CalculateChemicalShieldingByReciprocalCurrentDensity(): Lev0->Ecut/4. …
|
|
|
|
@b924cd
|
17 years |
FrederikHeber |
CalculateChemicalShieldingByReciprocalCurrentDensity(): Linear …
|
|
|
|
@60a9f9
|
17 years |
FrederikHeber |
CalculateChemicalShieldingByReciprocalCurrentDensity(): N is now …
|
|
|
|
@473c2b
|
17 years |
FrederikHeber |
CalculateMagneticSusceptibility(): Now stores PAS values in file (and …
|
|
|
|
@519b83
|
17 years |
FrederikHeber |
ShiftGaugeOrigin(): now takes whole vector as second argument (as …
|
|
|
|
@f91abc
|
17 years |
FrederikHeber |
CalculatePerturbationOperator_RxP(): arrays for N, NUp and Wcentre …
|
|
|
|
@1d77026
|
17 years |
FrederikHeber |
MinImageConv(): now transform whole vector and does not return single …
|
|
|
|
@8786c3
|
17 years |
FrederikHeber |
CalculateChemicalShieldingByReciprocalCurrentDensity(): …
|
|
|
|
@d2f1b1
|
17 years |
FrederikHeber |
fixed some Free(.."bla") to show correct function name
|
|
|
|
@0da6d5
|
17 years |
FrederikHeber |
FillCurrentDensity(): N is now ptr not array, commented-out Factor …
|
|
|
|
@b0225a
|
17 years |
FrederikHeber |
added LinearInterpolationBetweenGrid(), LinearPullDownFromUpperLevel() …
|
|
|
|
@2399875
|
17 years |
FrederikHeber |
CalculatePerturbationOperator_RxP(): commented-out lines for gathering …
|
|
|
|
@7e294d
|
17 years |
FrederikHeber |
InitPerturbedEnergyCalculation() and …
|
|
|
|
@9a9fee9
|
17 years |
FrederikHeber |
MinimisePerturbed(): LevSNo replaced by LevelS->LevelNo
|
|
|
|
@b0aa9c
|
17 years |
FrederikHeber |
MinimisePerturbed(): verbosity changed, some comments
|
|
|
|
@6edeca
|
17 years |
FrederikHeber |
Moved "testing" DoBrent minimisation of perturbed psis to end of file
…
|
|
|
|
@0f2c43
|
17 years |
FrederikHeber |
CalculateIonLocalForce(): local Pseudopotential and Columbpotential …
|
|
|
|
@f72dc1
|
17 years |
FrederikHeber |
CalculateIonLocalForce(): added XC force
Force from XC potential was …
|
|
|
|
@ce81a3a
|
17 years |
FrederikHeber |
CalculateSomeEnergyAndHGNoRT(): added some more comments what in each …
|
|
|
|
@53b5b6
|
17 years |
FrederikHeber |
CalculateForce(): ParseIonForce() commented back in, fprintf commented in
|
|
|
|
@88e890
|
17 years |
FrederikHeber |
RealBasisCenter[] is present and initialised.
RealBasisCenter[] is …
|
|
|
|
@90c027
|
17 years |
FrederikHeber |
forgot to Free(OutVisStep) array
OutVisStep is now an integer array …
|
|
|
|
@f5586e
|
17 years |
FrederikHeber |
RealBasisQ[] removed
RealBasisQ[] is again replaced by …
|
|
|
|
@cc46b0
|
17 years |
FrederikHeber |
CreateDensityOutputGeneral(), CombineOutVisDensity(), OutVisIons(), …
|
|
|
|
@57a69b2
|
17 years |
FrederikHeber |
CombineOutVisDensity(), CreateDensityOutputGeneral(), OutVisIons(): …
|
|
|
|
@f50ab8
|
17 years |
FrederikHeber |
CombineOutVisDensity(): suffix instead of direct define
Again, using …
|
|
|
|
@0b638d
|
17 years |
FrederikHeber |
OutVisIons(): some suffixes were still missing
Went from using …
|
|
|
|
@da4244
|
17 years |
FrederikHeber |
ReadSrcIons(): Process 0 reads and Bcasts to all others
MPI_Bcast is …
|
|
|
|
@18d065
|
17 years |
FrederikHeber |
ReadSrcIons(): suffix is used
Using suffix char array (malloc'd and …
|
|
|
|
@4d4fc1
|
17 years |
FrederikHeber |
CloseOutputFiles(): ReciSpread and TemperatureFile were not closed
|
|
|
|
@9bebe0
|
17 years |
FrederikHeber |
CreateDensityOutputGeneral(): char array suffix is used
Instead of a …
|
|
|
|
@1ce31f
|
17 years |
FrederikHeber |
OutputSrcPsiDensity(): now returns int instead of void
0 means …
|
|
|
|
@48cbc9
|
17 years |
FrederikHeber |
OutputVisIons(): Free() instead of free(), OutputVisAllOrbital(): …
|
|
|
|
@e24bbb
|
17 years |
FrederikHeber |
PlotRealDensity(): nodes now calculated via ReciBasis-matrix …
|
|
|
|
@d8bb59
|
17 years |
FrederikHeber |
InitOutputFiles(): ReciSpread and TemperatureFiles added
ReciSpread …
|
|
|
|
