#
# ChangeLog for pcp/src/perturbed.c
#
# Generated by Trac 1.6
# Jun 9, 2025, 2:18:58 PM

Tue, 29 Apr 2008 12:19:51 GMT Frederik Heber <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 ...


Fri, 25 Apr 2008 10:31:15 GMT Frederik Heber <heber@…> [2f6ae6]
	* pcp/src/perturbed.c (modified)

	CalculateChemicalShieldingByReciprocalCurrentDensity(): ...


Thu, 24 Apr 2008 11:24:40 GMT Frederik Heber <heber@…> [c9b32a]
	* pcp/src/perturbed.c (modified)

	CalculateMagneticSusceptibility(): small fix in header to align ...


Thu, 24 Apr 2008 11:14:27 GMT Frederik Heber <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 16:30:20 GMT Frederik Heber <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 <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 <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 <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 ...


Tue, 22 Apr 2008 13:18:55 GMT Frederik Heber <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 <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 <heber@…> [87b8ed]
	* pcp/src/perturbed.c (modified)

	CalculateChemicalShieldingByReciprocalCurrentDensity(): "Some" ...


Tue, 22 Apr 2008 12:18:49 GMT Frederik Heber <heber@…> [34b70c]
	* pcp/src/perturbed.c (modified)

	CalculateChemicalShieldingByReciprocalCurrentDensity(): NICS map ...


Tue, 22 Apr 2008 12:15:26 GMT Frederik Heber <heber@…> [acd467]
	* pcp/src/perturbed.c (modified)

	CalculateChemicalShieldingByReciprocalCurrentDensity(): PAS values ...


Tue, 22 Apr 2008 12:14:29 GMT Frederik Heber <heber@…> [986488]
	* pcp/src/perturbed.c (modified)

	CalculateChemicalShieldingByReciprocalCurrentDensity(): Lev0->Ecut/4. ...


Tue, 22 Apr 2008 12:07:53 GMT Frederik Heber <heber@…> [b924cd]
	* pcp/src/perturbed.c (modified)

	CalculateChemicalShieldingByReciprocalCurrentDensity(): Linear ...


Tue, 22 Apr 2008 11:55:03 GMT Frederik Heber <heber@…> [60a9f9]
	* pcp/src/perturbed.c (modified)

	CalculateChemicalShieldingByReciprocalCurrentDensity(): N is now ...


Tue, 22 Apr 2008 11:52:16 GMT Frederik Heber <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 <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 <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 <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 <heber@…> [8786c3]
	* pcp/src/perturbed.c (modified)
	* pcp/src/perturbed.h (modified)

	CalculateChemicalShieldingByReciprocalCurrentDensity(): ...


Tue, 22 Apr 2008 11:14:02 GMT Frederik Heber <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 <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 <heber@…> [b0225a]
	* pcp/src/perturbed.c (modified)

	added LinearInterpolationBetweenGrid(), ...


Tue, 22 Apr 2008 10:46:34 GMT Frederik Heber <heber@…> [2399875]
	* pcp/src/perturbed.c (modified)

	CalculatePerturbationOperator_RxP(): commented-out lines for ...


Tue, 22 Apr 2008 09:22:59 GMT Frederik Heber <heber@…> [7e294d]
	* pcp/src/perturbed.c (modified)

	InitPerturbedEnergyCalculation() and ...


Tue, 22 Apr 2008 09:18:29 GMT Frederik Heber <heber@…> [9a9fee9]
	* pcp/src/perturbed.c (modified)

	MinimisePerturbed(): LevSNo replaced by LevelS->LevelNo


Tue, 22 Apr 2008 09:17:10 GMT Frederik Heber <heber@…> [b0aa9c]
	* pcp/src/perturbed.c (modified)

	MinimisePerturbed(): verbosity changed, some comments


Tue, 22 Apr 2008 09:14:25 GMT Frederik Heber <heber@…> [6edeca]
	* pcp/src/perturbed.c (modified)

	Moved "testing" DoBrent minimisation of perturbed psis to end of file ...


Tue, 22 Apr 2008 08:43:24 GMT Frederik Heber <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 14:19:24 GMT Frederik Heber <heber@…> [961b75]
	* pcp/src/init.c (modified)
	* pcp/src/init.h (modified)
	* pcp/src/ions.c (modified)
	* pcp/src/ions.h (modified)
	* pcp/src/output.c (modified)
	* pcp/src/perturbed.c (modified)
	* pcp/src/pseudo.c (modified)
	* pcp/src/wannier.c (modified)

	ParseForParameter() has new parameter repetition, which reads the ...


Mon, 21 Apr 2008 14:19:24 GMT Frederik Heber <heber@…> [64fa9e]
	* pcp/src/grad.c (modified)
	* pcp/src/gramsch.c (modified)
	* pcp/src/init.c (modified)
	* pcp/src/myfft.c (modified)
	* pcp/src/opt.c (modified)
	* pcp/src/output.c (modified)
	* pcp/src/pcp.c (modified)
	* pcp/src/perturbed.c (modified)
	* pcp/src/pseudo.c (modified)
	* pcp/src/wannier.c (modified)

	Free(): now takes a debug string to know where free error occured


Fri, 18 Apr 2008 11:26:42 GMT Frederik Heber <heber@…> [a0bcf1]
	* AUTHORS (added)
	* COPYING (added)
	* ChangeLog (added)
	* Makefile.am (added)
	* NEWS (added)
	* README (added)
	* autogen.sh (added)
	* configure.ac (added)
	* molecuilder/AUTHORS (added)
	* molecuilder/ChangeLog (added)
	* molecuilder/Makefile.am (added)
	* molecuilder/NEWS (added)
	* molecuilder/README (added)
	* molecuilder/autogen.sh (added)
	* molecuilder/configure.ac (added)
	* molecuilder/doc/Doxyfile (added)
	* molecuilder/doc/Makefile.am (added)
	* molecuilder/m4/ac_doxygen.m4 (added)
	* molecuilder/src/Hbondangle.db (added)
	* molecuilder/src/Hbonddistance.db (added)
	* molecuilder/src/Makefile.am (added)
	* molecuilder/src/analyzer.cpp (added)
	* molecuilder/src/atom.cpp (added)
	* molecuilder/src/bond.cpp (added)
	* molecuilder/src/builder.cpp (added)
	* molecuilder/src/config.cpp (added)
	* molecuilder/src/datacreator.cpp (added)
	* molecuilder/src/datacreator.hpp (added)
	* molecuilder/src/defs.hpp (added)
	* molecuilder/src/element.cpp (added)
	* molecuilder/src/elements.db (added)
	* molecuilder/src/graph.cpp (added)
	* molecuilder/src/helpers.cpp (added)
	* molecuilder/src/helpers.hpp (added)
	* molecuilder/src/joiner.cpp (added)
	* molecuilder/src/moleculelist.cpp (added)
	* molecuilder/src/molecules.cpp (added)
	* molecuilder/src/molecules.hpp (added)
	* molecuilder/src/orbitals.db (added)
	* molecuilder/src/parser.cpp (added)
	* molecuilder/src/parser.hpp (added)
	* molecuilder/src/periodentafel.cpp (added)
	* molecuilder/src/valence.db (added)
	* molecuilder/src/vector.cpp (added)
	* molecuilder/src/verbose.cpp (added)
	* pcp/AUTHORS (added)
	* pcp/CHANGES (added)
	* pcp/ChangeLog (added)
	* pcp/Makefile.am (added)
	* pcp/NEWS (added)
	* pcp/README (added)
	* pcp/autogen.sh (added)
	* pcp/configure.ac (added)
	* pcp/doc/Doxyfile (added)
	* pcp/doc/Makefile.am (added)
	* pcp/m4/ac_doxygen.m4 (added)
	* pcp/m4/acx_mpi.m4 (added)
	* pcp/src/Makefile.am (added)
	* pcp/src/Makefile.in (added)
	* pcp/src/data.h (added)
	* pcp/src/defs.h (added)
	* pcp/src/density.c (added)
	* pcp/src/density.h (added)
	* pcp/src/energy.c (added)
	* pcp/src/energy.h (added)
	* pcp/src/errors.c (added)
	* pcp/src/errors.h (added)
	* pcp/src/excor.c (added)
	* pcp/src/excor.h (added)
	* pcp/src/grad.c (added)
	* pcp/src/grad.h (added)
	* pcp/src/gramsch.c (added)
	* pcp/src/gramsch.h (added)
	* pcp/src/helpers.c (added)
	* pcp/src/helpers.h (added)
	* pcp/src/init.c (added)
	* pcp/src/init.h (added)
	* pcp/src/ions.c (added)
	* pcp/src/ions.h (added)
	* pcp/src/mergesort2.c (added)
	* pcp/src/mergesort2.h (added)
	* pcp/src/myfft.c (added)
	* pcp/src/myfft.h (added)
	* pcp/src/mymath.c (added)
	* pcp/src/mymath.h (added)
	* pcp/src/opt.c (added)
	* pcp/src/opt.h (added)
	* pcp/src/output.c (added)
	* pcp/src/output.h (added)
	* pcp/src/parsetest.c (added)
	* pcp/src/pcp.c (added)
	* pcp/src/pcp.h (added)
	* pcp/src/pdbformat.c (added)
	* pcp/src/pdbformat.h (added)
	* pcp/src/perturbed.c (added)
	* pcp/src/perturbed.h (added)
	* pcp/src/pseudo.c (added)
	* pcp/src/pseudo.h (added)
	* pcp/src/riemann.c (added)
	* pcp/src/riemann.h (added)
	* pcp/src/run.c (added)
	* pcp/src/run.h (added)
	* pcp/src/test.c (added)
	* pcp/src/wannier.c (added)
	* pcp/src/wannier.h (added)
	* util/AUTHORS (added)
	* util/BOSSEvaluate.pl.in (added)
	* util/ChangeLog (added)
	* util/CreateFromXYZ.sh (added)
	* util/CreateGaAs.c (added)
	* util/CreateH2.c (added)
	* util/GetPdb.c (added)
	* util/Makefile.am (added)
	* util/NEWS (added)
	* util/NanoCreator.c (added)
	* util/NanoCreator.h (added)
	* util/Nanotubes.pl.in (added)
	* util/README (added)
	* util/ReSequenceDX.pl.in (added)
	* util/ReadSrcIon.c (added)
	* util/VibrAlyzer.c (added)
	* util/autogen.sh (added)
	* util/average.cpp (added)
	* util/average_result.sh (added)
	* util/compile (added)
	* util/config2xyz.sh (added)
	* util/configure.ac (added)
	* util/convert2old.sh (added)
	* util/convertpdb.sh (added)
	* util/depcomp (added)
	* util/doc/Doxyfile (added)
	* util/doc/Makefile.am (added)
	* util/gather_all_results.sh (added)
	* util/gather_averaged_results.sh (added)
	* util/gather_result.sh (added)
	* util/grep_shielding.sh (added)
	* util/install-sh (added)
	* util/m4/ac_doxygen.m4 (added)
	* util/meas2pdb.sh (added)
	* util/mergesort.c (added)
	* util/mergesort.h (added)
	* util/specvisual.cfg (added)
	* util/specvisual.net (added)
	* util/specvisualOnly.net (added)
	* util/stochastik.cpp (added)
	* util/suffix (added)
	* util/visual.cfg (added)
	* util/visual.net (added)
	* util/visualOnly.net (added)

	-initial commit
	-Minimum set of files needed from ESPACK SVN ...