# # ChangeLog for / # # Generated by Trac 1.6 # Jun 6, 2025, 2:04:07 PM Fri, 09 May 2008 13:49:57 GMT Frederik Heber [2700f5e] * molecuilder/src/moleculelist.cpp (modified) TranslateIndicesToGlobalIDs() did not check whether FragmentList[..] ... Fri, 09 May 2008 12:50:42 GMT Frederik Heber [59ddad] * molecuilder/src/Makefile.am (modified) * molecuilder/src/joiner.cpp (modified) joiner now writes ENERGYPERFRAGMENT file for adaptive BOSSANOVA Fri, 09 May 2008 12:50:16 GMT Frederik Heber [0421a3] * molecuilder/src/datacreator.cpp (modified) CreateDataFragment(): endline after datum in header Fri, 09 May 2008 12:49:46 GMT Frederik Heber [c84895] * molecuilder/src/defs.hpp (modified) ENERGYPERFRAGMENT without ".dat" Fri, 09 May 2008 12:49:30 GMT Frederik Heber [310b25] * molecuilder/src/parser.cpp (modified) some comments for where "F" and where "E" terms are created Thu, 08 May 2008 17:31:04 GMT Frederik Heber [a3ff7b2] * molecuilder/src/defs.hpp (modified) * molecuilder/src/moleculelist.cpp (modified) * molecuilder/src/molecules.cpp (modified) * molecuilder/src/molecules.hpp (modified) molecule::CheckOrderAtSite() now interprets negative Orders as ... Thu, 08 May 2008 16:18:07 GMT Frederik Heber [461e93] * molecuilder/src/molecules.cpp (modified) * molecuilder/src/molecules.hpp (modified) molecule::CheckOrderAtSite() returns bool and used as threshold ... Thu, 08 May 2008 15:52:11 GMT Frederik Heber [d88597] * molecuilder/src/moleculelist.cpp (modified) * molecuilder/src/molecules.cpp (modified) * molecuilder/src/molecules.hpp (modified) new function molecule::CreateMappingLabelsToConfigSequence() creates ... Thu, 08 May 2008 15:39:36 GMT Frederik Heber [2b79c3] * molecuilder/src/moleculelist.cpp (modified) * molecuilder/src/molecules.cpp (modified) * molecuilder/src/molecules.hpp (modified) new function MoleculeLeafClass::TranslateIndicesToGlobalIDs() used in ... Thu, 08 May 2008 15:26:55 GMT Frederik Heber [169b24] * molecuilder/src/molecules.hpp (modified) new functions MoleculeLeafClass::AssignKeySetsToFragment() and ... Thu, 08 May 2008 15:25:00 GMT Frederik Heber [ea84ed] * molecuilder/src/molecules.cpp (modified) FragmentMolecule(): abstractized AssignKeySetsToFragments() and ... Thu, 08 May 2008 15:22:41 GMT Frederik Heber [84e88a] * molecuilder/src/moleculelist.cpp (modified) new function FillListOfLocalAtoms() checks whether List needs filling ... Thu, 08 May 2008 12:45:52 GMT Frederik Heber [08fd83] * molecuilder/src/molecules.cpp (modified) MoleculeLeafClass::FillRootStackForSubgraphs used to remove filling ... Thu, 08 May 2008 12:45:25 GMT Frederik Heber [7b80a5] * molecuilder/src/molecules.hpp (modified) new functions MoleculeLeafClass::Count() and ... Thu, 08 May 2008 12:41:47 GMT Frederik Heber [255d13] * molecuilder/src/moleculelist.cpp (modified) FillBondStructureFromReference: previous == NULL was bad idea, new ... Thu, 08 May 2008 12:04:42 GMT Frederik Heber [9c3496] * molecuilder/src/molecules.cpp (modified) * molecuilder/src/molecules.hpp (modified) new function molecule::CheckOrderAtSite and ... Thu, 08 May 2008 12:02:43 GMT Frederik Heber [b8eb3a] * molecuilder/src/moleculelist.cpp (modified) new function MoleculeLeafClass::FillBondStructureFromReference that ... Thu, 08 May 2008 12:01:42 GMT Frederik Heber [c901e3] * molecuilder/src/helpers.hpp (modified) new function CreateFatherLookupTable Creates a lookup table for ... Thu, 08 May 2008 12:00:24 GMT Frederik Heber [7afa7e] * molecuilder/src/parser.cpp (modified) Matrix::ParseMatrix()L: comment makes it clearer at what fragment ... Wed, 07 May 2008 14:46:33 GMT Frederik Heber [a01955] * molecuilder/src/molecules.cpp (modified) * molecuilder/src/molecules.hpp (modified) rewritten CyclicStructureAnalysis(): uses DFS spanning tree and ... Wed, 07 May 2008 13:38:13 GMT Frederik Heber [d50d2a] * molecuilder/src/Makefile.am (modified) * molecuilder/src/atom.cpp (modified) * molecuilder/src/helpers.hpp (modified) * molecuilder/src/molecules.cpp (modified) * molecuilder/src/molecules.hpp (modified) * molecuilder/src/stackclass.hpp (added) AtomStackClass -> template StackClass change in new ... Wed, 07 May 2008 13:35:09 GMT Frederik Heber [417bb5] * molecuilder/src/parser.cpp (modified) changed comments a bit Tue, 06 May 2008 09:48:00 GMT Frederik Heber [48efc3] * molecuilder/src/parser.cpp (modified) MatrixContainer::MatrixContainer() debug message fixes only, ... Tue, 06 May 2008 09:45:31 GMT Frederik Heber [0e8321] * molecuilder/src/molecules.cpp (modified) KeySetFile is stored without an additional last tab on each line Mon, 05 May 2008 16:54:44 GMT Frederik Heber [8449ed] * molecuilder/src/parser.cpp (modified) joiner crashed due to incorrect destructing of MatrixContainer, ... Mon, 05 May 2008 16:19:05 GMT Frederik Heber [115bf4] * molecuilder/src/analyzer.cpp (modified) * molecuilder/src/defs.hpp (modified) * molecuilder/src/joiner.cpp (modified) * molecuilder/src/moleculelist.cpp (modified) * molecuilder/src/molecules.cpp (modified) * molecuilder/src/molecules.hpp (modified) * molecuilder/src/parser.cpp (modified) ForcesFile and TEFactors are _needed_, reincorporated. ... Fri, 02 May 2008 15:18:27 GMT Frederik Heber [38fc0d] * molecuilder/src/helpers.cpp (modified) Free(): only set to NULL if it was free'd otherwise it is already Fri, 02 May 2008 15:18:05 GMT Frederik Heber [cffff8] * molecuilder/src/parser.cpp (modified) ~MatrixContainer(): Bugfix - Free if Matrix[MatrixCounter] would also ... Fri, 02 May 2008 13:35:10 GMT Frederik Heber [30fda2] * molecuilder/src/molecules.cpp (modified) commenting in header changed for the four main functions that ... Fri, 02 May 2008 13:25:48 GMT Frederik Heber [c75363] * molecuilder/src/analyzer.cpp (modified) * molecuilder/src/atom.cpp (modified) * molecuilder/src/builder.cpp (modified) * molecuilder/src/defs.hpp (modified) * molecuilder/src/joiner.cpp (modified) * molecuilder/src/moleculelist.cpp (modified) * molecuilder/src/molecules.cpp (modified) * molecuilder/src/molecules.hpp (modified) * molecuilder/src/parser.cpp (modified) * molecuilder/src/vector.cpp (modified) HUGE REWRITE to allow for adaptive increase of the bond order, first ... Tue, 29 Apr 2008 12:31:38 GMT Frederik Heber [e936b3] * molecuilder/src/builder.cpp (modified) Velocities were not correctly handled, also not in fragments First ... Tue, 29 Apr 2008 12:19:51 GMT Frederik Heber [c510a7] * molecuilder/src/builder.cpp (modified) * molecuilder/src/config.cpp (modified) * molecuilder/src/defs.hpp (modified) * molecuilder/src/moleculelist.cpp (modified) * molecuilder/src/molecules.cpp (modified) * molecuilder/src/molecules.hpp (modified) * molecuilder/src/periodentafel.cpp (modified) * pcp/src/defs.h (modified) * pcp/src/helpers.c (modified) * pcp/src/init.c (modified) * pcp/src/ions.c (modified) * pcp/src/opt.c (modified) * pcp/src/output.c (modified) * pcp/src/perturbed.c (modified) * pcp/src/pseudo.c (modified) * pcp/src/wannier.c (modified) char lengths of 255 and MAXDUMMYSTRING replaced with define ... Tue, 29 Apr 2008 07:55:34 GMT Frederik Heber [307fd1] * molecuilder/src/molecules.cpp (modified) * molecuilder/src/molecules.hpp (modified) Store/CheckAdj...() now also incorporate bond order to check against. Tue, 29 Apr 2008 07:55:11 GMT Frederik Heber [16b0c8] * molecuilder/tests/testsuite.at (modified) config file is again first argument and implemented test of ... Tue, 29 Apr 2008 07:45:23 GMT Frederik Heber [9bd230] * molecuilder/src/builder.cpp (modified) * molecuilder/src/defs.hpp (modified) changed config file to first argument again and standard config name ... Tue, 29 Apr 2008 07:41:20 GMT Frederik Heber [7e2c5c] * molecuilder/src/config.cpp (modified) bugfix: configpath and -name are not set to empty string. Tue, 29 Apr 2008 07:16:32 GMT Frederik Heber [584691] * molecuilder/src/builder.cpp (modified) bugfix in main: without arguments, code would crash due to access of ... Tue, 29 Apr 2008 07:06:18 GMT Frederik Heber [2456db] * molecuilder/tests/testsuite.at (modified) Full test for fragmentation procedure with readin of the adjacency ... Tue, 29 Apr 2008 07:04:59 GMT Frederik Heber [7b1cea] * molecuilder/src/config.cpp (modified) * molecuilder/src/moleculelist.cpp (modified) * molecuilder/src/molecules.cpp (modified) * molecuilder/src/molecules.hpp (modified) configname is also stored in config structure, GetDefaultPath by ... Tue, 29 Apr 2008 06:57:59 GMT Frederik Heber [36b128] * molecuilder/src/builder.cpp (modified) Comply with test again: help and version command options exit at once ... Tue, 29 Apr 2008 06:56:55 GMT Frederik Heber [dac5c5] * util/configure.ac (modified) * util/tests/NanoCreator.in (added) * util/tests/testsuite.at (modified) added small test for NanoCreator make clean install check reported ... Tue, 29 Apr 2008 06:30:38 GMT Frederik Heber [f5306f] * molecuilder/src/builder.cpp (modified) * molecuilder/src/config.cpp (modified) * molecuilder/src/molecules.hpp (modified) config::Load..() now get filename instead of pointer to file, bugfix ... Mon, 28 Apr 2008 13:53:54 GMT Frederik Heber [661288] * molecuilder/src/molecules.cpp (modified) * molecuilder/src/molecules.hpp (modified) Atoms in the fragments in the configs are again ordered as first ... Mon, 28 Apr 2008 13:46:05 GMT Frederik Heber [e565a8] * molecuilder/src/moleculelist.cpp (modified) * molecuilder/src/molecules.cpp (modified) removed some output lines (commented-out) mostly in ... Mon, 28 Apr 2008 11:39:07 GMT Frederik Heber [8efbfc] * molecuilder/src/molecules.cpp (modified) FragmentMolecule(): status variable used when checking adjacency file ... Mon, 28 Apr 2008 11:36:11 GMT Frederik Heber [d982bb] * molecuilder/src/defs.hpp (modified) * molecuilder/src/moleculelist.cpp (modified) * molecuilder/src/molecules.cpp (modified) * molecuilder/src/parser.cpp (modified) * molecuilder/src/parser.hpp (modified) * molecuilder/src/periodentafel.cpp (modified) All filenames (const char *) have been transferred to defs.hpp ... Mon, 28 Apr 2008 10:41:40 GMT Frederik Heber [34d37c] * molecuilder/src/molecules.cpp (modified) * molecuilder/src/molecules.hpp (modified) storing and comparing Adjacency outsourced into two new functions. ... Mon, 28 Apr 2008 09:22:38 GMT Frederik Heber [2614f83] * molecuilder/src/molecules.cpp (modified) * molecuilder/src/molecules.hpp (modified) FragmentMolecule(): Adjacency store/check and parsing of KeySetFile ... Mon, 28 Apr 2008 09:18:10 GMT Frederik Heber [bd8439] * molecuilder/src/analyzer.cpp (modified) main(): thrown out unused stringstreams prefix and line Mon, 28 Apr 2008 07:16:42 GMT Frederik Heber [23409a] * molecuilder/src/moleculelist.cpp (modified) OutputConfigForListOfFragments(): various ofstream gathered into a ... Mon, 28 Apr 2008 07:15:59 GMT Frederik Heber [1f7265] * util/Makefile.am (modified) test.sh thrown out, as script is not needed anymore Sun, 27 Apr 2008 13:07:41 GMT Frederik Heber [e0f4da] * .gitignore (modified) Added some more files, especially the 'tests' subdirs containing test ... Sun, 27 Apr 2008 13:05:46 GMT Frederik Heber [1ddebb] * molecuilder/tests/Makefile.am (added) * molecuilder/tests/atlocal.in (added) * molecuilder/tests/molecuilder.in (added) * molecuilder/tests/testsuite.at (added) * pcp/tests/Makefile.am (added) * pcp/tests/atlocal.in (added) * pcp/tests/pcp.in (added) * pcp/tests/testsuite.at (added) * util/tests/Makefile.am (added) * util/tests/atlocal.in (added) * util/tests/testsuite.at (added) forgot to commit the actual autotest files listed during last commit, ... 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 ...