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Graph Diff Rev Age Author Log Message
(edit) @725869   17 years FrederikHeber new header file for the vector class, new operators +=,*=,*,+
(edit) @e9c14d   17 years FrederikHeber PERL was missing in programs, needed for some scripts
(edit) @0e348e   17 years FrederikHeber main(): typo in Usage message, BUGFIX - command line arguments did not …
(edit) @cc6dfb   17 years FrederikHeber CyclicStructureAnalysis(): forget to check whether we actually have …
(edit) @0716ff4   17 years FrederikHeber MinimumRingSize is now an array over all atoms Each entry in …
(edit) @2700f5e   17 years FrederikHeber TranslateIndicesToGlobalIDs() did not check whether FragmentList.. …
(edit) @59ddad   17 years FrederikHeber joiner now writes ENERGYPERFRAGMENT file for adaptive BOSSANOVA
(edit) @0421a3   17 years FrederikHeber CreateDataFragment(): endline after datum in header
(edit) @c84895   17 years FrederikHeber ENERGYPERFRAGMENT without ".dat"
(edit) @310b25   17 years FrederikHeber some comments for where "F" and where "E" terms are created
(edit) @a3ff7b2   17 years FrederikHeber molecule::CheckOrderAtSite() now interprets negative Orders as …
(edit) @461e93   17 years FrederikHeber molecule::CheckOrderAtSite() returns bool and used as threshold …
(edit) @d88597   17 years FrederikHeber new function molecule::CreateMappingLabelsToConfigSequence() creates …
(edit) @2b79c3   17 years FrederikHeber new function MoleculeLeafClass::TranslateIndicesToGlobalIDs() used in …
(edit) @169b24   17 years FrederikHeber new functions MoleculeLeafClass::AssignKeySetsToFragment() and …
(edit) @ea84ed   17 years FrederikHeber FragmentMolecule(): abstractized AssignKeySetsToFragments() and …
(edit) @84e88a   17 years FrederikHeber new function FillListOfLocalAtoms() checks whether List needs filling …
(edit) @08fd83   17 years FrederikHeber MoleculeLeafClass::FillRootStackForSubgraphs used to remove filling of …
(edit) @7b80a5   17 years FrederikHeber new functions MoleculeLeafClass::Count() and …
(edit) @255d13   17 years FrederikHeber FillBondStructureFromReference: previous == NULL was bad idea, new …
(edit) @9c3496   17 years FrederikHeber new function molecule::CheckOrderAtSite and …
(edit) @b8eb3a   17 years FrederikHeber new function MoleculeLeafClass::FillBondStructureFromReference that …
(edit) @c901e3   17 years FrederikHeber new function CreateFatherLookupTable Creates a lookup table for true …
(edit) @7afa7e   17 years FrederikHeber Matrix::ParseMatrix()L: comment makes it clearer at what fragment with …
(edit) @a01955   17 years FrederikHeber rewritten CyclicStructureAnalysis(): uses DFS spanning tree and …
(edit) @d50d2a   17 years FrederikHeber AtomStackClass -> template <typename T> StackClass<T> change in new …
(edit) @417bb5   17 years FrederikHeber changed comments a bit
(edit) @48efc3   17 years FrederikHeber MatrixContainer::MatrixContainer() debug message fixes only, …
(edit) @0e8321   17 years FrederikHeber KeySetFile is stored without an additional last tab on each line
(edit) @8449ed   17 years FrederikHeber joiner crashed due to incorrect destructing of MatrixContainer, …
(edit) @115bf4   17 years FrederikHeber ForcesFile and TEFactors are _needed_, reincorporated. UniqueFragments …
(edit) @38fc0d   17 years FrederikHeber Free(): only set to NULL if it was free'd otherwise it is already
(edit) @cffff8   17 years FrederikHeber ~MatrixContainer(): Bugfix - Free if Matrix[MatrixCounter] would also …
(edit) @30fda2   17 years FrederikHeber commenting in header changed for the four main functions that …
(edit) @c75363   17 years FrederikHeber HUGE REWRITE to allow for adaptive increase of the bond order, first …
(edit) @e936b3   17 years FrederikHeber Velocities were not correctly handled, also not in fragments First … non_adaptive_molecuilder
(edit) @c510a7   17 years FrederikHeber char lengths of 255 and MAXDUMMYSTRING replaced with define …
(edit) @307fd1   17 years FrederikHeber Store/CheckAdj...() now also incorporate bond order to check against.
(edit) @16b0c8   17 years FrederikHeber config file is again first argument and implemented test of …
(edit) @9bd230   17 years FrederikHeber changed config file to first argument again and standard config name …
(edit) @7e2c5c   17 years FrederikHeber bugfix: configpath and -name are not set to empty string.
(edit) @584691   17 years FrederikHeber bugfix in main: without arguments, code would crash due to access of …
(edit) @2456db   17 years FrederikHeber Full test for fragmentation procedure with readin of the adjacency …
(edit) @7b1cea   17 years FrederikHeber configname is also stored in config structure, GetDefaultPath by …
(edit) @36b128   17 years FrederikHeber Comply with test again: help and version command options exit at once …
(edit) @dac5c5   17 years FrederikHeber added small test for NanoCreator make clean install check reported …
(edit) @f5306f   17 years FrederikHeber config::Load..() now get filename instead of pointer to file, bugfix …
(edit) @661288   17 years FrederikHeber Atoms in the fragments in the configs are again ordered as first …
(edit) @e565a8   17 years FrederikHeber removed some output lines (commented-out) mostly in …
(edit) @8efbfc   17 years FrederikHeber FragmentMolecule(): status variable used when checking adjacency file …
(edit) @d982bb   17 years FrederikHeber All filenames (const char *) have been transferred to defs.hpp …
(edit) @34d37c   17 years FrederikHeber storing and comparing Adjacency outsourced into two new functions. …
(edit) @2614f83   17 years FrederikHeber FragmentMolecule(): Adjacency store/check and parsing of KeySetFile …
(edit) @bd8439   17 years FrederikHeber main(): thrown out unused stringstreams prefix and line
(edit) @23409a   17 years FrederikHeber OutputConfigForListOfFragments(): various ofstream gathered into a …
(edit) @1f7265   17 years FrederikHeber test.sh thrown out, as script is not needed anymore
(edit) @e0f4da   17 years FrederikHeber Added some more files, especially the 'tests' subdirs containing test files
(edit) @1ddebb   17 years FrederikHeber forgot to commit the actual autotest files listed during last commit, …
(edit) @b5279f0   17 years FrederikHeber Complete test kit (make check) for the three parts: pcp, molecuilder, …
(edit) @16cd31   17 years FrederikHeber AddXYZFile(): Bugfix - if element could not be parsed (e.g. elements …
(edit) @c72cbe   17 years FrederikHeber Load/StorePeriodentafel(): filename as parameter, if NULL default name …
(edit) @a829d1   17 years FrederikHeber new elementsdb-switch and command line options parsing parts moved …
(edit) @b021e4   17 years FrederikHeber Load/StorePeriodentafel(): filename as parameter, if NULL default name …
(edit) @8129de   17 years FrederikHeber Huge rewrite of initial command line parsing config file argument is …
(edit) @370060   17 years FrederikHeber added VERSIONSTRING
(edit) @941b66   17 years FrederikHeber LoadPeriodentafel(): no more outputs of parsed elements
(edit) @2f6ae6   17 years FrederikHeber CalculateChemicalShieldingByReciprocalCurrentDensity(): …
(edit) @201832   17 years FrederikHeber normal blas (e.g. prefered gotoblas) instead of gslcblas is used in linking
(edit) @41d75d   17 years FrederikHeber OpenFile..(): Nor even error output is suppressed if verbose==0 E.g. …
(edit) @77da65   17 years FrederikHeber ADDHYDROGEN and HAVE_DEBUG fix: config.h was not yet included …
(edit) @e58fcb7   17 years FrederikHeber FragmentMolecule(): debug messages removed for ADDHYDROGEN
(edit) @bd7b85   17 years FrederikHeber AC_MSG_WARN if both optimization and debug present removed As …
(edit) @da83f8   17 years FrederikHeber added --enable-optimization, thrown -g -O specifics out of …
(edit) @054af7   17 years FrederikHeber Pseudopots were so far not included in repository
(edit) @c9b32a   17 years FrederikHeber CalculateMagneticSusceptibility(): small fix in header to align column …
(edit) @464c6d   17 years FrederikHeber script files have paths (for bin programs used inside) now written …
(edit) @76b3dc   17 years FrederikHeber .csv files of linear response values are written on first level, …
(edit) @090299   17 years FrederikHeber molecuilder reads and stored ion velocities Class atom has new …
(edit) @58ab18   17 years FrederikHeber ParseWannierFile(): BUGFIX - tagname could have been used …
(edit) @5bef9d   17 years FrederikHeber dynamicANOVA.sh added to scripts that are installed in bindir
(edit) @c76393   17 years FrederikHeber lots of changes only with regard to output of sigma, chi and moments …
(edit) @51af4a   17 years FrederikHeber CalculateMagneticMoment(): N[] replaced by *N pointing to original …
(edit) @4f9fe2   17 years FrederikHeber changed all small, already inlined, functions to using HAVE_INLINE …
(edit) @d3482a   17 years FrederikHeber various suffix...[255] or filename[255] were changed from arrays to …
(edit) @d52fb5   17 years FrederikHeber dynamicANOVA script added script is from himalaya, where it launches …
(edit) @77f1ae   17 years FrederikHeber exit statement missing if command line options were missing "exit 1" …
(edit) @4f1369   17 years FrederikHeber Wannier-file split up: ComputeMWLF() into smaller functions This …
(edit) @9bdd86   17 years FrederikHeber sawtooth() now takes array as second argument instead of double, index …
(edit) @cc9c36   17 years FrederikHeber CalculateChemicalShielding() renamed to CalculateMagneticMoment() and …
(edit) @87b8ed   17 years FrederikHeber CalculateChemicalShieldingByReciprocalCurrentDensity(): "Some" …
(edit) @34b70c   17 years FrederikHeber CalculateChemicalShieldingByReciprocalCurrentDensity(): NICS map …
(edit) @acd467   17 years FrederikHeber CalculateChemicalShieldingByReciprocalCurrentDensity(): PAS values …
(edit) @986488   17 years FrederikHeber CalculateChemicalShieldingByReciprocalCurrentDensity(): Lev0->Ecut/4. …
(edit) @b924cd   17 years FrederikHeber CalculateChemicalShieldingByReciprocalCurrentDensity(): Linear …
(edit) @60a9f9   17 years FrederikHeber CalculateChemicalShieldingByReciprocalCurrentDensity(): N is now …
(edit) @473c2b   17 years FrederikHeber CalculateMagneticSusceptibility(): Now stores PAS values in file (and …
(edit) @519b83   17 years FrederikHeber ShiftGaugeOrigin(): now takes whole vector as second argument (as …
(edit) @f91abc   17 years FrederikHeber CalculatePerturbationOperator_RxP(): arrays for N, NUp and Wcentre …
(edit) @1d77026   17 years FrederikHeber MinImageConv(): now transform whole vector and does not return single …
(edit) @8786c3   17 years FrederikHeber CalculateChemicalShieldingByReciprocalCurrentDensity(): …
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