# # ChangeLog for pcp # # Generated by Trac 1.6 # Sep 25, 2025, 4:46:41 PM Mon, 09 Feb 2009 17:24:10 GMT Frederik Heber [e08f45] * .gitignore (modified) * ChangeLog (modified) * Makefile.am (modified) * configure.ac (modified) * m4/ac_doxygen.m4 (modified) * m4/acx_compilerflags.m4 (modified) * molecuilder/ChangeLog (modified) * molecuilder/Makefile.am (modified) * molecuilder/configure.ac (modified) * molecuilder/doc/Doxyfile (modified) * molecuilder/doc/Makefile.am (modified) * molecuilder/m4/ac_doxygen.m4 (modified) * molecuilder/m4/acx_compilerflags.m4 (modified) * molecuilder/src/.#border.cpp (deleted) * molecuilder/src/.#molecules.hpp (deleted) * molecuilder/src/Hbondangle.db (modified) * molecuilder/src/Hbonddistance.db (modified) * molecuilder/src/Makefile.am (modified) * molecuilder/src/analyzer.cpp (modified) * molecuilder/src/atom.cpp (modified) * molecuilder/src/bond.cpp (modified) * molecuilder/src/boundary.cpp (modified) * molecuilder/src/boundary.hpp (modified) * molecuilder/src/builder.cpp (modified) * molecuilder/src/config.cpp (modified) * molecuilder/src/datacreator.cpp (modified) * molecuilder/src/datacreator.hpp (modified) * molecuilder/src/defs.hpp (modified) * molecuilder/src/element.cpp (modified) * molecuilder/src/elements.db (modified) * molecuilder/src/ellipsoid.cpp (added) * molecuilder/src/ellipsoid.hpp (added) * molecuilder/src/graph.cpp (modified) * molecuilder/src/helpers.cpp (modified) * molecuilder/src/helpers.hpp (modified) * molecuilder/src/joiner.cpp (modified) * molecuilder/src/linkedcell.cpp (modified) * molecuilder/src/linkedcell.hpp (modified) * molecuilder/src/moleculelist.cpp (modified) * molecuilder/src/molecules.cpp (modified) * molecuilder/src/molecules.hpp (modified) * molecuilder/src/orbitals.db (modified) * molecuilder/src/parser.cpp (modified) * molecuilder/src/parser.hpp (modified) * molecuilder/src/periodentafel.cpp (modified) * molecuilder/src/periodentafel.hpp (modified) * molecuilder/src/stackclass.hpp (modified) * molecuilder/src/valence.db (modified) * molecuilder/src/vector.cpp (modified) * molecuilder/src/vector.hpp (modified) * molecuilder/src/verbose.cpp (modified) * molecuilder/tests/Makefile.am (modified) * molecuilder/tests/atlocal.in (modified) * molecuilder/tests/molecuilder.in (modified) * molecuilder/tests/testsuite.at (modified) * pcp/ChangeLog (modified) * pcp/Makefile.am (modified) * pcp/configure.ac (modified) * pcp/doc/Doxyfile (modified) * pcp/doc/Makefile.am (modified) * pcp/m4/ac_doxygen.m4 (modified) * pcp/m4/acx_compilerflags.m4 (modified) * pcp/m4/acx_mpi.m4 (modified) * pcp/pseudopot/pseudo.01 (modified) * pcp/pseudopot/pseudo.02 (modified) * pcp/pseudopot/pseudo.03 (modified) * pcp/pseudopot/pseudo.04 (modified) * pcp/pseudopot/pseudo.05 (modified) * pcp/pseudopot/pseudo.06 (modified) * pcp/pseudopot/pseudo.07 (modified) * pcp/pseudopot/pseudo.08 (modified) * pcp/pseudopot/pseudo.09 (modified) * pcp/pseudopot/pseudo.10 (modified) * pcp/pseudopot/pseudo.11 (modified) * pcp/pseudopot/pseudo.12 (modified) * pcp/pseudopot/pseudo.13 (modified) * pcp/pseudopot/pseudo.14 (modified) * pcp/pseudopot/pseudo.15 (modified) * pcp/pseudopot/pseudo.16 (modified) * pcp/pseudopot/pseudo.17 (modified) * pcp/pseudopot/pseudo.18 (modified) * pcp/pseudopot/pseudo.19 (modified) * pcp/pseudopot/pseudo.20 (modified) * pcp/pseudopot/pseudo.21 (modified) * pcp/pseudopot/pseudo.22 (modified) * pcp/pseudopot/pseudo.23 (modified) * pcp/pseudopot/pseudo.24 (modified) * pcp/pseudopot/pseudo.25 (modified) * pcp/pseudopot/pseudo.26 (modified) * pcp/pseudopot/pseudo.27 (modified) * pcp/pseudopot/pseudo.28 (modified) * pcp/pseudopot/pseudo.29 (modified) * pcp/pseudopot/pseudo.30 (modified) * pcp/pseudopot/pseudo.31 (modified) * pcp/pseudopot/pseudo.32 (modified) * pcp/pseudopot/pseudo.33 (modified) * pcp/pseudopot/pseudo.34 (modified) * pcp/pseudopot/pseudo.35 (modified) * pcp/pseudopot/pseudo.36 (modified) * pcp/pseudopot/pseudo.37 (modified) * pcp/pseudopot/pseudo.38 (modified) * pcp/pseudopot/pseudo.39 (modified) * pcp/pseudopot/pseudo.40 (modified) * pcp/pseudopot/pseudo.41 (modified) * pcp/pseudopot/pseudo.42 (modified) * pcp/pseudopot/pseudo.43 (modified) * pcp/pseudopot/pseudo.44 (modified) * pcp/pseudopot/pseudo.45 (modified) * pcp/pseudopot/pseudo.46 (modified) * pcp/pseudopot/pseudo.47 (modified) * pcp/pseudopot/pseudo.48 (modified) * pcp/pseudopot/pseudo.49 (modified) * pcp/pseudopot/pseudo.50 (modified) * pcp/pseudopot/pseudo.51 (modified) * pcp/pseudopot/pseudo.52 (modified) * pcp/pseudopot/pseudo.53 (modified) * pcp/pseudopot/pseudo.54 (modified) * pcp/pseudopot/pseudo.55 (modified) * pcp/pseudopot/pseudo.56 (modified) * pcp/pseudopot/pseudo.72 (modified) * pcp/pseudopot/pseudo.73 (modified) * pcp/pseudopot/pseudo.74 (modified) * pcp/pseudopot/pseudo.75 (modified) * pcp/pseudopot/pseudo.76 (modified) * pcp/pseudopot/pseudo.77 (modified) * pcp/pseudopot/pseudo.78 (modified) * pcp/pseudopot/pseudo.79 (modified) * pcp/pseudopot/pseudo.80 (modified) * pcp/src/Makefile.am (modified) * pcp/src/data.h (modified) * pcp/src/defs.h (modified) * pcp/src/density.c (modified) * pcp/src/density.h (modified) * pcp/src/energy.c (modified) * pcp/src/energy.h (modified) * pcp/src/errors.c (modified) * pcp/src/errors.h (modified) * pcp/src/excor.c (modified) * pcp/src/excor.h (modified) * pcp/src/grad.c (modified) * pcp/src/grad.h (modified) * pcp/src/gramsch.c (modified) * pcp/src/gramsch.h (modified) * pcp/src/helpers.c (modified) * pcp/src/helpers.h (modified) * pcp/src/init.c (modified) * pcp/src/init.h (modified) * pcp/src/ions.c (modified) * pcp/src/ions.h (modified) * pcp/src/mergesort2.c (modified) * pcp/src/mergesort2.h (modified) * pcp/src/myfft.c (modified) * pcp/src/myfft.h (modified) * pcp/src/mymath.c (modified) * pcp/src/mymath.h (modified) * pcp/src/opt.c (modified) * pcp/src/opt.h (modified) * pcp/src/output.c (modified) * pcp/src/output.h (modified) * pcp/src/parsetest.c (modified) * pcp/src/pcp.c (modified) * pcp/src/pcp.h (modified) * pcp/src/pdbformat.c (modified) * pcp/src/pdbformat.h (modified) * pcp/src/perturbed.c (modified) * pcp/src/perturbed.h (modified) * pcp/src/pseudo.c (modified) * pcp/src/pseudo.h (modified) * pcp/src/riemann.c (modified) * pcp/src/riemann.h (modified) * pcp/src/run.c (modified) * pcp/src/run.h (modified) * pcp/src/test.c (modified) * pcp/src/wannier.c (modified) * pcp/src/wannier.h (modified) * pcp/tests/Makefile.am (modified) * pcp/tests/atlocal.in (modified) * pcp/tests/pcp.in (modified) * pcp/tests/testsuite.at (modified) * util/ChangeLog (modified) * util/Makefile.am (modified) * util/configure.ac (modified) * util/doc/Doxyfile (modified) * util/doc/Makefile.am (modified) * util/m4/ac_doxygen.m4 (modified) * util/m4/acx_compilerflags.m4 (modified) * util/specvisual.cfg (modified) * util/specvisual.net (modified) * util/specvisualOnly.net (modified) * util/src/CreateGaAs.c (modified) * util/src/CreateH2.c (modified) * util/src/GetPdb.c (modified) * util/src/Makefile.am (modified) * util/src/NanoCreator.c (modified) * util/src/NanoCreator.h (modified) * util/src/ReadSrcIon.c (modified) * util/src/VibrAlyzer.c (modified) * util/src/average.cpp (modified) * util/src/diagonalize.c (modified) * util/src/mergesort.c (modified) * util/src/mergesort.h (modified) * util/src/stochastik.cpp (modified) * util/suffix (modified) * util/tests/Makefile.am (modified) * util/tests/NanoCreator.in (modified) * util/tests/atlocal.in (modified) * util/tests/testsuite.at (modified) * util/visual.cfg (modified) * util/visual.net (modified) * util/visualOnly.net (modified) Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull ... Tue, 16 Dec 2008 18:39:28 GMT Christian Neuen [313dff] * molecuilder/configure.ac (modified) * molecuilder/src/boundary.cpp (modified) * molecuilder/src/boundary.hpp (modified) * molecuilder/src/vector.cpp (modified) * molecuilder/src/vector.hpp (modified) * pcp/configure.ac (modified) * util/configure.ac (modified) Tesselation starts to look good, minor discrepancies are still there ... Thu, 11 Sep 2008 13:27:26 GMT Frederik Heber [fdbf0c] * pcp/src/init.c (modified) * pcp/src/run.c (modified) * pcp/src/run.h (modified) pcp now only performs the wannier minimisation in the non- ... Tue, 09 Sep 2008 07:46:15 GMT Frederik Heber [ec4e84] * molecuilder/configure.ac (modified) * pcp/configure.ac (modified) * util/configure.ac (modified) configure BUGFIX: GSL may be linked against cblas_... functions or ... Wed, 06 Aug 2008 08:35:50 GMT Frederik Heber [425444] * pcp/src/ions.c (modified) ParseIonForce(): Now also deals with force files containing only up ... Tue, 08 Jul 2008 13:13:32 GMT Frederik Heber [207a3e] * pcp/configure.ac (modified) MPICC, MPICXX, MPILIBS are now precious and thus stored in ... Tue, 08 Jul 2008 13:12:55 GMT Frederik Heber [6beb99] * molecuilder/src/molecules.cpp (modified) * pcp/src/ions.c (modified) changed verbosity a bit Tue, 08 Jul 2008 13:10:17 GMT Frederik Heber [74baec] * pcp/src/myfft.c (modified) * util/src/BOSSMatcher.pl.in (added) fft_3d_create_plan: small BUGFIX - local_data was free'd twice and ... Fri, 27 Jun 2008 21:14:58 GMT Frederik Heber [375dcf] * molecuilder/src/Makefile.am (modified) * molecuilder/src/analyzer.cpp (modified) * molecuilder/src/boundary.cpp (modified) * molecuilder/src/builder.cpp (modified) * molecuilder/src/defs.hpp (modified) * molecuilder/src/element.cpp (modified) * molecuilder/src/joiner.cpp (modified) * molecuilder/src/molecules.hpp (modified) * molecuilder/src/parser.cpp (modified) * molecuilder/src/parser.hpp (modified) * molecuilder/src/periodentafel.cpp (modified) * molecuilder/src/periodentafel.hpp (added) * pcp/src/perturbed.c (modified) introduced shieldings to analyzer and joiner both now handle ... Fri, 20 Jun 2008 08:10:52 GMT Frederik Heber [0f44198] * pcp/src/output.c (modified) ReadSrcPsiDensity() and OutputSrcPsiDensity(): WarningFix - size_t ... Sat, 07 Jun 2008 13:19:35 GMT Frederik Heber [a1c448] * pcp/Makefile.am (modified) removed some old EXTRA_DIST remnants which actually belonged to util ... Sat, 07 Jun 2008 13:16:19 GMT Frederik Heber [02bc3c] * molecuilder/configure.ac (modified) * molecuilder/m4/ac_doxygen.m4 (modified) * molecuilder/m4/acx_compilerflags.m4 (added) * pcp/configure.ac (modified) * pcp/m4/ac_doxygen.m4 (modified) * pcp/m4/acx_compilerflags.m4 (added) * util/configure.ac (modified) * util/m4/ac_doxygen.m4 (modified) * util/m4/acx_compilerflags.m4 (added) new aclocal macro with controles all the enable- ... Sat, 07 Jun 2008 13:13:29 GMT Frederik Heber [79290f] * pcp/src/data.h (modified) * pcp/src/defs.h (modified) * pcp/src/density.c (modified) * pcp/src/density.h (modified) * pcp/src/energy.c (modified) * pcp/src/energy.h (modified) * pcp/src/errors.c (modified) * pcp/src/errors.h (modified) * pcp/src/excor.c (modified) * pcp/src/excor.h (modified) * pcp/src/grad.c (modified) * pcp/src/grad.h (modified) * pcp/src/gramsch.c (modified) * pcp/src/gramsch.h (modified) * pcp/src/helpers.c (modified) * pcp/src/helpers.h (modified) * pcp/src/init.c (modified) * pcp/src/init.h (modified) * pcp/src/ions.c (modified) * pcp/src/ions.h (modified) * pcp/src/mergesort2.c (modified) * pcp/src/mergesort2.h (modified) * pcp/src/myfft.c (modified) * pcp/src/myfft.h (modified) * pcp/src/mymath.c (modified) * pcp/src/mymath.h (modified) * pcp/src/opt.c (modified) * pcp/src/opt.h (modified) * pcp/src/output.c (modified) * pcp/src/output.h (modified) * pcp/src/parsetest.c (modified) * pcp/src/pcp.c (modified) * pcp/src/pcp.h (modified) * pcp/src/pdbformat.c (modified) * pcp/src/pdbformat.h (modified) * pcp/src/perturbed.c (modified) * pcp/src/perturbed.h (modified) * pcp/src/pseudo.c (modified) * pcp/src/pseudo.h (modified) * pcp/src/riemann.c (modified) * pcp/src/riemann.h (modified) * pcp/src/run.c (modified) * pcp/src/run.h (modified) * pcp/src/wannier.c (modified) * pcp/src/wannier.h (modified) config.h is included in each and every file. After trying to compile ... Mon, 02 Jun 2008 10:28:05 GMT Frederik Heber [5a0f8e] * pcp/README (modified) * pcp/configure.ac (modified) LIBS instead of MPILIBS is the place where something like "-lmpich" ... Fri, 30 May 2008 15:48:16 GMT Frederik Heber [807e8a] * molecuilder/configure.ac (modified) * pcp/configure.ac (modified) * pcp/src/perturbed.c (modified) libblas needed for libgsl is now found via AC_SEARCH_LIB and list ... Fri, 30 May 2008 14:12:20 GMT Frederik Heber [f7d12e] * pcp/README (modified) some more on the helpfulness of command line variables such as CC or ... Fri, 30 May 2008 13:52:26 GMT Frederik Heber [724819] * pcp/src/wannier.c (modified) incount in MPI_Pack_size() is not unsigned int as stated in the ... Fri, 30 May 2008 13:50:45 GMT Frederik Heber [bdba3c] * molecuilder/configure.ac (modified) * molecuilder/src/Makefile.am (modified) * pcp/README (modified) * pcp/configure.ac (modified) * pcp/src/Makefile.am (modified) * util/Makefile.am (modified) * util/configure.ac (modified) AM_CFLAGS thrown out as warnings are added to CFLAGS in configure- ... Fri, 30 May 2008 10:44:15 GMT Frederik Heber [ae0078] * pcp/src/run.c (modified) CalculateMD(): extra CalculateForce() only done in DoPerturbation case Fri, 30 May 2008 09:06:35 GMT Frederik Heber [6df7db] * pcp/src/run.c (modified) StructOpts and Perturbation can now be combined, parsed src densities ... Fri, 30 May 2008 09:04:37 GMT Frederik Heber [08e223] * pcp/src/data.h (modified) * pcp/src/wannier.c (modified) * pcp/src/wannier.h (modified) ChangeWannierCentres can now be called from outside ComputeMLWF() ... Sat, 24 May 2008 12:47:21 GMT Frederik Heber [d6f7f3] * pcp/src/data.h (modified) * pcp/src/init.c (modified) * pcp/src/opt.c (modified) * pcp/src/output.c (modified) * pcp/src/perturbed.c (modified) * pcp/src/run.c (modified) CallOptions#ReadSrcFile is now enumerated ParseSrcDensities This is ... Sat, 24 May 2008 12:46:25 GMT Frederik Heber [cd028d] * pcp/src/mymath.h (modified) There wer two tpow declarations, this one removed. Sat, 24 May 2008 12:46:00 GMT Frederik Heber [35051f] * pcp/src/gramsch.c (modified) corrected re-orthogonalization. Re-Ortho would never stop, as the ... Sat, 24 May 2008 12:32:32 GMT Frederik Heber [2f6525] * pcp/configure.ac (modified) * pcp/m4/acx_mpi.m4 (modified) new MPI autoconf macro installed and changed lines in configure.ac ... Sat, 24 May 2008 12:31:46 GMT Frederik Heber [44fa6a] * molecuilder/src/Makefile.am (modified) * pcp/src/Makefile.am (modified) * util/Makefile.am (modified) removed specialised CFLAGS for general AM_C(PP)FLAGS that just enable ... Fri, 23 May 2008 09:19:57 GMT Frederik Heber [6145aa7] * pcp/src/Makefile.am (modified) * pcp/src/Makefile.in (deleted) * util/Makefile.am (modified) removed CFLAGS as they were heavily architecture dependent and should ... 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 ... 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, ... 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 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 11:14:27 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 17:32:16 GMT Frederik Heber [58ab18] * pcp/src/wannier.c (modified) ParseWannierFile(): BUGFIX - tagname could have been used ... 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 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