# # ChangeLog for / # # Generated by Trac 1.6 # Aug 14, 2025, 2:14:31 PM Sun, 27 Apr 2008 13:04:01 GMT Frederik Heber [b5279f0] * molecuilder/Makefile.am (modified) * molecuilder/configure.ac (modified) * pcp/Makefile.am (modified) * pcp/configure.ac (modified) * util/Makefile.am (modified) * util/configure.ac (modified) Complete test kit (make check) for the three parts: pcp, molecuilder, ... Sun, 27 Apr 2008 13:01:06 GMT Frederik Heber [16cd31] * molecuilder/src/molecules.cpp (modified) AddXYZFile(): Bugfix - if element could not be parsed (e.g. elements ... Sun, 27 Apr 2008 12:59:40 GMT Frederik Heber [c72cbe] * molecuilder/src/molecules.hpp (modified) Load/StorePeriodentafel(): filename as parameter, if NULL default ... Sun, 27 Apr 2008 12:59:18 GMT Frederik Heber [a829d1] * molecuilder/src/builder.cpp (modified) new elementsdb-switch and command line options parsing parts moved ... Sun, 27 Apr 2008 12:53:53 GMT Frederik Heber [b021e4] * molecuilder/src/periodentafel.cpp (modified) Load/StorePeriodentafel(): filename as parameter, if NULL default ... Fri, 25 Apr 2008 13:54:51 GMT Frederik Heber [8129de] * molecuilder/src/builder.cpp (modified) Huge rewrite of initial command line parsing config file argument ... Fri, 25 Apr 2008 13:52:38 GMT Frederik Heber [370060] * molecuilder/src/defs.hpp (modified) added VERSIONSTRING Fri, 25 Apr 2008 13:52:05 GMT Frederik Heber [941b66] * molecuilder/src/periodentafel.cpp (modified) LoadPeriodentafel(): no more outputs of parsed elements Fri, 25 Apr 2008 10:31:15 GMT Frederik Heber [2f6ae6] * pcp/src/perturbed.c (modified) CalculateChemicalShieldingByReciprocalCurrentDensity(): ... Fri, 25 Apr 2008 10:29:18 GMT Frederik Heber [201832] * molecuilder/configure.ac (modified) * pcp/configure.ac (modified) normal blas (e.g. prefered gotoblas) instead of gslcblas is used in ... Thu, 24 Apr 2008 18:00:47 GMT Frederik Heber [41d75d] * pcp/src/output.c (modified) OpenFile..(): Nor even error output is suppressed if verbose==0 ... Thu, 24 Apr 2008 17:03:14 GMT Frederik Heber [77da65] * molecuilder/src/helpers.hpp (modified) * molecuilder/src/molecules.hpp (modified) * molecuilder/src/parser.cpp (modified) * molecuilder/src/parser.hpp (modified) ADDHYDROGEN and HAVE_DEBUG fix: config.h was not yet included ... Thu, 24 Apr 2008 17:01:39 GMT Frederik Heber [e58fcb7] * molecuilder/src/molecules.cpp (modified) FragmentMolecule(): debug messages removed for ADDHYDROGEN Thu, 24 Apr 2008 16:59:35 GMT Frederik Heber [bd7b85] * molecuilder/configure.ac (modified) * pcp/configure.ac (modified) * util/configure.ac (modified) AC_MSG_WARN if both optimization and debug present removed As ... Thu, 24 Apr 2008 13:52:02 GMT Frederik Heber [da83f8] * Makefile.am (modified) * molecuilder/configure.ac (modified) * molecuilder/src/Makefile.am (modified) * molecuilder/src/helpers.cpp (modified) * molecuilder/src/helpers.hpp (modified) * molecuilder/src/molecules.cpp (modified) * pcp/Makefile.am (modified) * pcp/configure.ac (modified) * pcp/src/Makefile.am (modified) * pcp/src/Makefile.in (modified) * pcp/src/helpers.h (modified) * util/Makefile.am (modified) * util/configure.ac (modified) added --enable-optimization, thrown -g -O specifics out of ... Thu, 24 Apr 2008 13:49:57 GMT Frederik Heber [054af7] * pcp/pseudopot/pseudo.01 (added) * pcp/pseudopot/pseudo.02 (added) * pcp/pseudopot/pseudo.03 (added) * pcp/pseudopot/pseudo.04 (added) * pcp/pseudopot/pseudo.05 (added) * pcp/pseudopot/pseudo.06 (added) * pcp/pseudopot/pseudo.07 (added) * pcp/pseudopot/pseudo.08 (added) * pcp/pseudopot/pseudo.09 (added) * pcp/pseudopot/pseudo.10 (added) * pcp/pseudopot/pseudo.11 (added) * pcp/pseudopot/pseudo.12 (added) * pcp/pseudopot/pseudo.13 (added) * pcp/pseudopot/pseudo.14 (added) * pcp/pseudopot/pseudo.15 (added) * pcp/pseudopot/pseudo.16 (added) * pcp/pseudopot/pseudo.17 (added) * pcp/pseudopot/pseudo.18 (added) * pcp/pseudopot/pseudo.19 (added) * pcp/pseudopot/pseudo.20 (added) * pcp/pseudopot/pseudo.21 (added) * pcp/pseudopot/pseudo.22 (added) * pcp/pseudopot/pseudo.23 (added) * pcp/pseudopot/pseudo.24 (added) * pcp/pseudopot/pseudo.25 (added) * pcp/pseudopot/pseudo.26 (added) * pcp/pseudopot/pseudo.27 (added) * pcp/pseudopot/pseudo.28 (added) * pcp/pseudopot/pseudo.29 (added) * pcp/pseudopot/pseudo.30 (added) * pcp/pseudopot/pseudo.31 (added) * pcp/pseudopot/pseudo.32 (added) * pcp/pseudopot/pseudo.33 (added) * pcp/pseudopot/pseudo.34 (added) * pcp/pseudopot/pseudo.35 (added) * pcp/pseudopot/pseudo.36 (added) * pcp/pseudopot/pseudo.37 (added) * pcp/pseudopot/pseudo.38 (added) * pcp/pseudopot/pseudo.39 (added) * pcp/pseudopot/pseudo.40 (added) * pcp/pseudopot/pseudo.41 (added) * pcp/pseudopot/pseudo.42 (added) * pcp/pseudopot/pseudo.43 (added) * pcp/pseudopot/pseudo.44 (added) * pcp/pseudopot/pseudo.45 (added) * pcp/pseudopot/pseudo.46 (added) * pcp/pseudopot/pseudo.47 (added) * pcp/pseudopot/pseudo.48 (added) * pcp/pseudopot/pseudo.49 (added) * pcp/pseudopot/pseudo.50 (added) * pcp/pseudopot/pseudo.51 (added) * pcp/pseudopot/pseudo.52 (added) * pcp/pseudopot/pseudo.53 (added) * pcp/pseudopot/pseudo.54 (added) * pcp/pseudopot/pseudo.55 (added) * pcp/pseudopot/pseudo.56 (added) * pcp/pseudopot/pseudo.72 (added) * pcp/pseudopot/pseudo.73 (added) * pcp/pseudopot/pseudo.74 (added) * pcp/pseudopot/pseudo.75 (added) * pcp/pseudopot/pseudo.76 (added) * pcp/pseudopot/pseudo.77 (added) * pcp/pseudopot/pseudo.78 (added) * pcp/pseudopot/pseudo.79 (added) * pcp/pseudopot/pseudo.80 (added) Pseudopots were so far not included in repository Thu, 24 Apr 2008 11:24:40 GMT Frederik Heber [c9b32a] * pcp/src/perturbed.c (modified) CalculateMagneticSusceptibility(): small fix in header to align ... Thu, 24 Apr 2008 11:16:08 GMT Frederik Heber [464c6d] * util/Makefile.am (modified) * util/configure.ac (modified) * util/dynamicANOVA.sh.in (modified) script files have paths (for bin programs used inside) now written ... Thu, 24 Apr 2008 11:14:27 GMT Frederik Heber [76b3dc] * pcp/src/perturbed.c (modified) * util/CreateFromXYZ.sh.in (moved) * util/dynamicANOVA.sh.in (moved) .csv files of linear response values are written on first level, ... Wed, 23 Apr 2008 17:33:51 GMT Frederik Heber [090299] * molecuilder/src/atom.cpp (modified) * molecuilder/src/config.cpp (modified) * molecuilder/src/molecules.cpp (modified) * molecuilder/src/molecules.hpp (modified) molecuilder reads and stored ion velocities Class atom has new ... Wed, 23 Apr 2008 17:32:16 GMT Frederik Heber [58ab18] * pcp/src/wannier.c (modified) ParseWannierFile(): BUGFIX - tagname could have been used ... Wed, 23 Apr 2008 17:31:23 GMT Frederik Heber [5bef9d] * util/Makefile.am (modified) dynamicANOVA.sh added to scripts that are installed in bindir Wed, 23 Apr 2008 16:30:20 GMT Frederik Heber [c76393] * pcp/src/perturbed.c (modified) lots of changes only with regard to output of sigma, chi and moments ... Wed, 23 Apr 2008 16:09:56 GMT Frederik Heber [51af4a] * pcp/src/perturbed.c (modified) CalculateMagneticMoment(): N[] replaced by *N pointing to original ... Wed, 23 Apr 2008 16:05:59 GMT Frederik Heber [4f9fe2] * pcp/src/perturbed.c (modified) changed all small, already inlined, functions to using HAVE_INLINE ... Wed, 23 Apr 2008 16:03:13 GMT Frederik Heber [d3482a] * pcp/src/output.c (modified) * pcp/src/perturbed.c (modified) * pcp/src/pseudo.c (modified) * pcp/src/wannier.c (modified) various suffix...[255] or filename[255] were changed from arrays to ... Wed, 23 Apr 2008 15:22:44 GMT Frederik Heber [d52fb5] * util/dynamicANOVA.sh (added) dynamicANOVA script added script is from himalaya, where it ... Wed, 23 Apr 2008 13:57:48 GMT Frederik Heber [77f1ae] * util/config2xyz.sh (modified) exit statement missing if command line options were missing "exit ... Wed, 23 Apr 2008 13:45:37 GMT Frederik Heber [4f1369] * pcp/src/wannier.c (modified) * pcp/src/wannier.h (modified) Wannier-file split up: ComputeMWLF() into smaller functions This ... Tue, 22 Apr 2008 13:18:55 GMT Frederik Heber [9bdd86] * pcp/src/perturbed.c (modified) * pcp/src/perturbed.h (modified) sawtooth() now takes array as second argument instead of double, ... Tue, 22 Apr 2008 12:29:35 GMT Frederik Heber [cc9c36] * pcp/src/perturbed.c (modified) * pcp/src/perturbed.h (modified) * pcp/src/run.c (modified) CalculateChemicalShielding() renamed to CalculateMagneticMoment() and ... Tue, 22 Apr 2008 12:19:38 GMT Frederik Heber [87b8ed] * pcp/src/perturbed.c (modified) CalculateChemicalShieldingByReciprocalCurrentDensity(): "Some" ... Tue, 22 Apr 2008 12:18:49 GMT Frederik Heber [34b70c] * pcp/src/perturbed.c (modified) CalculateChemicalShieldingByReciprocalCurrentDensity(): NICS map ... Tue, 22 Apr 2008 12:15:26 GMT Frederik Heber [acd467] * pcp/src/perturbed.c (modified) CalculateChemicalShieldingByReciprocalCurrentDensity(): PAS values ... Tue, 22 Apr 2008 12:14:29 GMT Frederik Heber [986488] * pcp/src/perturbed.c (modified) CalculateChemicalShieldingByReciprocalCurrentDensity(): Lev0->Ecut/4. ... Tue, 22 Apr 2008 12:07:53 GMT Frederik Heber [b924cd] * pcp/src/perturbed.c (modified) CalculateChemicalShieldingByReciprocalCurrentDensity(): Linear ... Tue, 22 Apr 2008 11:55:03 GMT Frederik Heber [60a9f9] * pcp/src/perturbed.c (modified) CalculateChemicalShieldingByReciprocalCurrentDensity(): N is now ... Tue, 22 Apr 2008 11:52:16 GMT Frederik Heber [473c2b] * pcp/src/perturbed.c (modified) CalculateMagneticSusceptibility(): Now stores PAS values in file (and ... Tue, 22 Apr 2008 11:48:46 GMT Frederik Heber [519b83] * pcp/src/perturbed.c (modified) * pcp/src/perturbed.h (modified) ShiftGaugeOrigin(): now takes whole vector as second argument (as ... Tue, 22 Apr 2008 11:44:28 GMT Frederik Heber [f91abc] * pcp/src/perturbed.c (modified) CalculatePerturbationOperator_RxP(): arrays for N, NUp and Wcentre ... Tue, 22 Apr 2008 11:42:49 GMT Frederik Heber [1d77026] * pcp/src/perturbed.c (modified) * pcp/src/perturbed.h (modified) MinImageConv(): now transform whole vector and does not return single ... Tue, 22 Apr 2008 11:18:34 GMT Frederik Heber [8786c3] * pcp/src/perturbed.c (modified) * pcp/src/perturbed.h (modified) CalculateChemicalShieldingByReciprocalCurrentDensity(): ... Tue, 22 Apr 2008 11:14:02 GMT Frederik Heber [d2f1b1] * pcp/src/perturbed.c (modified) fixed some Free(.."bla") to show correct function name Tue, 22 Apr 2008 11:11:04 GMT Frederik Heber [0da6d5] * pcp/src/perturbed.c (modified) FillCurrentDensity(): N is now ptr not array, commented-out Factor ... Tue, 22 Apr 2008 10:49:59 GMT Frederik Heber [b0225a] * pcp/src/perturbed.c (modified) added LinearInterpolationBetweenGrid(), ... Tue, 22 Apr 2008 10:46:34 GMT Frederik Heber [2399875] * pcp/src/perturbed.c (modified) CalculatePerturbationOperator_RxP(): commented-out lines for ... Tue, 22 Apr 2008 09:22:59 GMT Frederik Heber [7e294d] * pcp/src/perturbed.c (modified) InitPerturbedEnergyCalculation() and ... Tue, 22 Apr 2008 09:18:29 GMT Frederik Heber [9a9fee9] * pcp/src/perturbed.c (modified) MinimisePerturbed(): LevSNo replaced by LevelS->LevelNo Tue, 22 Apr 2008 09:17:10 GMT Frederik Heber [b0aa9c] * pcp/src/perturbed.c (modified) MinimisePerturbed(): verbosity changed, some comments Tue, 22 Apr 2008 09:14:25 GMT Frederik Heber [6edeca] * pcp/src/perturbed.c (modified) Moved "testing" DoBrent minimisation of perturbed psis to end of file ... Tue, 22 Apr 2008 09:07:27 GMT Frederik Heber [0f2c43] * pcp/src/pseudo.c (modified) CalculateIonLocalForce(): local Pseudopotential and Columbpotential ... Tue, 22 Apr 2008 09:02:23 GMT Frederik Heber [f72dc1] * pcp/src/pseudo.c (modified) CalculateIonLocalForce(): added XC force Force from XC potential ... Tue, 22 Apr 2008 08:57:24 GMT Frederik Heber [ce81a3a] * pcp/src/pseudo.c (modified) CalculateSomeEnergyAndHGNoRT(): added some more comments what in each ... Tue, 22 Apr 2008 08:56:11 GMT Frederik Heber [53b5b6] * pcp/src/run.c (modified) CalculateForce(): ParseIonForce() commented back in, fprintf commented in Tue, 22 Apr 2008 08:52:36 GMT Frederik Heber [88e890] * pcp/src/data.h (modified) * pcp/src/init.c (modified) RealBasisCenter[] is present and initialised. RealBasisCenter[] is ... Tue, 22 Apr 2008 08:45:00 GMT Frederik Heber [90c027] * pcp/src/helpers.c (modified) forgot to Free(OutVisStep) array OutVisStep is now an integer array ... Tue, 22 Apr 2008 08:43:24 GMT Frederik Heber [f5586e] * pcp/src/data.h (modified) * pcp/src/init.c (modified) * pcp/src/perturbed.c (modified) * pcp/src/test.c (modified) * pcp/src/wannier.c (modified) RealBasisQ[] removed RealBasisQ[] is again replaced by ... Mon, 21 Apr 2008 22:24:19 GMT Frederik Heber [cc46b0] * pcp/src/data.h (modified) * pcp/src/output.c (modified) CreateDensityOutputGeneral(), CombineOutVisDensity(), OutVisIons(), ... Mon, 21 Apr 2008 21:43:30 GMT Frederik Heber [57a69b2] * pcp/src/output.c (modified) CombineOutVisDensity(), CreateDensityOutputGeneral(), OutVisIons(): ... Mon, 21 Apr 2008 21:12:22 GMT Frederik Heber [f50ab8] * pcp/src/output.c (modified) CombineOutVisDensity(): suffix instead of direct define Again, ... Mon, 21 Apr 2008 20:48:27 GMT Frederik Heber [0b638d] * pcp/src/output.c (modified) OutVisIons(): some suffixes were still missing Went from using ... Mon, 21 Apr 2008 20:27:24 GMT Frederik Heber [da4244] * pcp/src/output.c (modified) ReadSrcIons(): Process 0 reads and Bcasts to all others MPI_Bcast ... Mon, 21 Apr 2008 19:47:06 GMT Frederik Heber [18d065] * pcp/src/output.c (modified) ReadSrcIons(): suffix is used Using suffix char array (malloc'd and ... Mon, 21 Apr 2008 19:08:07 GMT Frederik Heber [4d4fc1] * pcp/src/output.c (modified) CloseOutputFiles(): ReciSpread and TemperatureFile were not closed Mon, 21 Apr 2008 19:00:29 GMT Frederik Heber [9bebe0] * pcp/src/output.c (modified) CreateDensityOutputGeneral(): char array suffix is used Instead of ... Mon, 21 Apr 2008 18:38:05 GMT Frederik Heber [1ce31f] * pcp/src/output.c (modified) * pcp/src/output.h (modified) OutputSrcPsiDensity(): now returns int instead of void 0 means ... Mon, 21 Apr 2008 15:37:30 GMT Frederik Heber [48cbc9] * pcp/src/output.c (modified) OutputVisIons(): Free() instead of free(), OutputVisAllOrbital(): ... Mon, 21 Apr 2008 15:33:52 GMT Frederik Heber [e24bbb] * pcp/src/output.c (modified) PlotRealDensity(): nodes now calculated via ReciBasis-matrix ... Mon, 21 Apr 2008 15:30:10 GMT Frederik Heber [d8bb59] * pcp/src/output.c (modified) * pcp/src/output.h (modified) InitOutputFiles(): ReciSpread and TemperatureFiles added ReciSpread ... Mon, 21 Apr 2008 15:27:08 GMT Frederik Heber [1da479] * pcp/src/output.c (modified) overall verbosity changes Mostly just changes such as "if ... Mon, 21 Apr 2008 14:51:03 GMT Frederik Heber [333e84] * pcp/src/run.c (modified) CalculateForce(): FIX - P0-perturbation took longer and results were ... Mon, 21 Apr 2008 14:19:26 GMT Frederik Heber [515271] * pcp/src/output.c (modified) OpenFile...(): check == 0 is now == NULL and else condition added in ... Mon, 21 Apr 2008 14:19:26 GMT Frederik Heber [9422fd] * pcp/src/init.c (modified) HashGArray(): Little comment change Mon, 21 Apr 2008 14:19:26 GMT Frederik Heber [41521a] * pcp/src/run.c (modified) UpdateActualPsiNo(): FIX (found with "git bisect"). About 20 commits ... Mon, 21 Apr 2008 14:19:26 GMT Frederik Heber [c13d72] * pcp/src/opt.c (modified) GetOptions(): ForcesFile initialisation from command line Mon, 21 Apr 2008 14:19:26 GMT Frederik Heber [4bbde5] * pcp/src/mymath.h (modified) removed commented-out (and ill-placed) BOHRRADIUS definition Mon, 21 Apr 2008 14:19:26 GMT Frederik Heber [08a794b] * pcp/src/mymath.c (modified) Every possible function HAVE_INLINE'd if sensible Mon, 21 Apr 2008 14:19:26 GMT Frederik Heber [05fec0] * pcp/src/ions.c (modified) UpdateIonsU(): included contraint motion Mon, 21 Apr 2008 14:19:26 GMT Frederik Heber [6590194] * pcp/src/ions.c (modified) UpdateIonsR(): included constraint motion, and don't reset Forces ... Mon, 21 Apr 2008 14:19:25 GMT Frederik Heber [4782e78] * pcp/src/ions.c (modified) CorrectVelocity(): FixedIon may still move, there's just no force ... Mon, 21 Apr 2008 14:19:25 GMT Frederik Heber [9a2c8c] * pcp/src/ions.c (modified) CorrectForces(): greater fixes Mon, 21 Apr 2008 14:19:25 GMT Frederik Heber [8dd187] * pcp/src/ions.c (modified) OutputIonForce(): FMagnetic added Mon, 21 Apr 2008 14:19:25 GMT Frederik Heber [69eca8] * pcp/src/ions.c (modified) CalculateIonForce(): some change Mon, 21 Apr 2008 14:19:25 GMT Frederik Heber [c5bdb23] * pcp/src/ions.c (modified) CalculateEwald(): corrected force RemoveConstraintItem() added Mon, 21 Apr 2008 14:19:25 GMT Frederik Heber [3716b2] * pcp/src/ions.c (modified) commented-out lines Mon, 21 Apr 2008 14:19:25 GMT Frederik Heber [3c11d9] * pcp/src/init.c (modified) verbosity changes Mon, 21 Apr 2008 14:19:25 GMT Frederik Heber [ef282f] * pcp/src/gramsch.c (modified) verbosity changed() Mon, 21 Apr 2008 14:19:25 GMT Frederik Heber [2cab03a] * pcp/src/gramsch.c (modified) includes in order Mon, 21 Apr 2008 14:19:25 GMT Frederik Heber [36e658] * pcp/src/grad.c (modified) CalculateConDir(): wrote Gamma calculation more compact Mon, 21 Apr 2008 14:19:25 GMT Frederik Heber [d48972] * pcp/src/grad.c (modified) CalcAlphaForUpdateWaveAfterIonMove(): as even FixedIon moves (only ... Mon, 21 Apr 2008 14:19:25 GMT Frederik Heber [4bb8930] * pcp/src/grad.c (modified) UpdateWaveAfterIonMove(): made possible with every R->CurrentMin, and ... Mon, 21 Apr 2008 14:19:25 GMT Frederik Heber [b76b97] * pcp/src/grad.c (modified) added overall commented-out lines Mon, 21 Apr 2008 14:19:25 GMT Frederik Heber [7853f74] * pcp/src/excor.h (modified) declarations of CalcSE_GC() and DensityGradient() added Mon, 21 Apr 2008 14:19:24 GMT Frederik Heber [f7754e] * pcp/src/excor.c (modified) CalculateXCPotentialNoRT(): lots of commented-out lines added Mon, 21 Apr 2008 14:19:24 GMT Frederik Heber [b70503] * pcp/src/excor.c (modified) sinh_inverse(), CalcSE_GC() and DensityGradient() added for Gradient ... Mon, 21 Apr 2008 14:19:24 GMT Frederik Heber [6c8ee7] * pcp/src/excor.c (modified) CalculateXCEnergyNoRT(): some comment-out lines added (todo with ... Mon, 21 Apr 2008 14:19:24 GMT Frederik Heber [f2ce71c] * pcp/src/excor.c (modified) CalcD2f(): 1. instead of 1 Mon, 21 Apr 2008 14:19:24 GMT Frederik Heber [e6a122] * pcp/src/errors.c (modified) * pcp/src/errors.h (modified) Error(): Idea and code taken from TREMOLO, now prints line number and ... Mon, 21 Apr 2008 14:19:24 GMT Frederik Heber [36f85c] * pcp/src/energy.c (modified) added some comment-out fprintf lines to CalculateGapEnergy() Mon, 21 Apr 2008 14:19:24 GMT Frederik Heber [774ae8] * pcp/src/init.c (modified) * pcp/src/init.h (modified) * pcp/src/ions.c (modified) * pcp/src/ions.h (modified) * pcp/src/run.c (modified) WriteParameters() added OutputIonCoordinates() uses ...