#
# ChangeLog for pcp/src
#
# Generated by Trac 1.6
# Jun 5, 2025, 7:15:19 PM

Mon, 21 Apr 2008 14:19:25 GMT Frederik Heber <heber@…> [3c11d9]
	* pcp/src/init.c (modified)

	verbosity changes


Mon, 21 Apr 2008 14:19:25 GMT Frederik Heber <heber@…> [ef282f]
	* pcp/src/gramsch.c (modified)

	verbosity changed()


Mon, 21 Apr 2008 14:19:25 GMT Frederik Heber <heber@…> [2cab03a]
	* pcp/src/gramsch.c (modified)

	includes in order


Mon, 21 Apr 2008 14:19:25 GMT Frederik Heber <heber@…> [36e658]
	* pcp/src/grad.c (modified)

	CalculateConDir(): wrote Gamma calculation more compact


Mon, 21 Apr 2008 14:19:25 GMT Frederik Heber <heber@…> [d48972]
	* pcp/src/grad.c (modified)

	CalcAlphaForUpdateWaveAfterIonMove(): as even FixedIon moves (only ...


Mon, 21 Apr 2008 14:19:25 GMT Frederik Heber <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 <heber@…> [b76b97]
	* pcp/src/grad.c (modified)

	added overall commented-out lines


Mon, 21 Apr 2008 14:19:25 GMT Frederik Heber <heber@…> [7853f74]
	* pcp/src/excor.h (modified)

	declarations of CalcSE_GC() and DensityGradient() added


Mon, 21 Apr 2008 14:19:24 GMT Frederik Heber <heber@…> [f7754e]
	* pcp/src/excor.c (modified)

	CalculateXCPotentialNoRT(): lots of commented-out lines added


Mon, 21 Apr 2008 14:19:24 GMT Frederik Heber <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 <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 <heber@…> [f2ce71c]
	* pcp/src/excor.c (modified)

	CalcD2f(): 1. instead of 1


Mon, 21 Apr 2008 14:19:24 GMT Frederik Heber <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 <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 <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 ...


Mon, 21 Apr 2008 14:19:24 GMT Frederik Heber <heber@…> [b74e5e]
	* pcp/src/ions.c (modified)
	* pcp/src/ions.h (modified)

	InitThermostats() added and included in IonsInitRead()


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@…> [e00f47]
	* pcp/src/gramsch.c (modified)
	* pcp/src/gramsch.h (modified)

	GramSchNormalize() added


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


Mon, 21 Apr 2008 14:19:24 GMT Frederik Heber <heber@…> [32de28]
	* pcp/src/ions.c (modified)
	* pcp/src/ions.h (modified)

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


Mon, 21 Apr 2008 14:19:23 GMT Frederik Heber <heber@…> [9275a3]
	* pcp/src/helpers.c (modified)
	* pcp/src/helpers.h (modified)

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


Mon, 21 Apr 2008 14:19:23 GMT Frederik Heber <heber@…> [907086e]
	* pcp/src/data.h (modified)

	-ParallelSimulationData: comments upgraded
	-FileData: comments ...


Mon, 21 Apr 2008 14:19:23 GMT Frederik Heber <heber@…> [460e95]
	* pcp/src/defs.h (modified)
	* pcp/src/ions.c (modified)

	BOHRRADIUS changed to ANGSTROEMINBOHRRADIUS


Mon, 21 Apr 2008 14:19:23 GMT Frederik Heber <heber@…> [13d7f6]
	* pcp/src/ions.c (modified)

	ResetForces() added


Mon, 21 Apr 2008 14:19:23 GMT Frederik Heber <heber@…> [9b2f5d]
	* pcp/src/ions.h (modified)

	-ResetForces() declaration added
	-Ions:Thermostat and others added


Mon, 21 Apr 2008 14:19:23 GMT Frederik Heber <heber@…> [27a5bf]
	* pcp/src/run.c (modified)

	-StructOpt_...(): Huge changes (from newest svn version) ...


Mon, 21 Apr 2008 14:19:23 GMT Frederik Heber <heber@…> [2026d4]
	* pcp/src/run.c (modified)

	StructOpt_func() and CheckForChangedPositions() added


Mon, 21 Apr 2008 14:19:23 GMT Frederik Heber <heber@…> [963310a]
	* pcp/src/run.c (modified)

	CalculateForce(): commented-stuff thrown out after ...


Mon, 21 Apr 2008 14:19:23 GMT Frederik Heber <heber@…> [5712cb]
	* pcp/src/run.c (modified)

	CalculateForce(): added parsing of ForcesFile, dropped debug()s and ...


Mon, 21 Apr 2008 14:19:23 GMT Frederik Heber <heber@…> [5a538b]
	* pcp/src/run.c (modified)

	MinimiseOccupied(): OutputVisual if SuperStop


Mon, 21 Apr 2008 14:19:23 GMT Frederik Heber <heber@…> [487182]
	* pcp/src/run.c (modified)

	MinimiseOccupied(): memcpy'ing old psis is only necessary for DoBrent ...


Mon, 21 Apr 2008 14:19:23 GMT Frederik Heber <heber@…> [02ba60]
	* pcp/src/run.c (modified)

	CalculateMinimumStop(): we Stop if above ActualMaxMinStep


Mon, 21 Apr 2008 14:19:23 GMT Frederik Heber <heber@…> [8ea7f8]
	* pcp/src/run.c (modified)

	UpdateToNewWaves(): No extra calcs for UnOccupied or DoPerturbation


Mon, 21 Apr 2008 14:17:47 GMT Frederik Heber <heber@…> [3ff846]
	* pcp/src/run.c (modified)

	UpdateActualPsiNo(): git-amend because of false commit
 ...


Fri, 18 Apr 2008 13:31:52 GMT Frederik Heber <heber@…> [7b1792]
	* pcp/src/data.h (modified)

	pointer TemperatureFile added to FileData structure for thermostats


Fri, 18 Apr 2008 13:31:15 GMT Frederik Heber <heber@…> [094b41]
	* pcp/src/ions.h (modified)

	enum thermostats with all the thermostat names


Fri, 18 Apr 2008 13:31:02 GMT Frederik Heber <heber@…> [995ff3]
	* pcp/src/run.h (modified)

	declaration of Thermostats() and various variables needed in Run ...


Fri, 18 Apr 2008 13:30:19 GMT Frederik Heber <heber@…> [f915e1]
	* pcp/src/run.c (modified)

	function Thermostats() added


Fri, 18 Apr 2008 13:30:00 GMT Frederik Heber <heber@…> [719746]
	* pcp/src/defs.h (modified)

	Added various constants for switching between units


Fri, 18 Apr 2008 13:16:29 GMT Frederik Heber <heber@…> [4931e0]
	* pcp/src/run.c (modified)

	verbosity levels added to various fprintf


Fri, 18 Apr 2008 12:01:49 GMT Frederik Heber <heber@…> [65faa1]
	* pcp/src/run.h (modified)

	UseForcesFile states whether electronic forces are calculated or ...


Fri, 18 Apr 2008 11:57:06 GMT Frederik Heber <heber@…> [64ca279]
	* pcp/src/data.h (modified)

	CallOptions now has *ForcesFile to store name of a forces file to use ...


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 ...