source: pcp/src@ 201832

Name Size Rev Age Author Last Change
../
data.h 40.8 KB ​ 88e890   18 years FrederikHeber RealBasisCenter[] is present and initialised. RealBasisCenter[] is …
defs.h 2.3 KB ​ 460e95   18 years FrederikHeber BOHRRADIUS changed to ANGSTROEMINBOHRRADIUS
density.c 61.4 KB ​ a0bcf1   18 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
density.h 1.5 KB ​ a0bcf1   18 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
energy.c 36.0 KB ​ 36f85c   18 years FrederikHeber added some comment-out fprintf lines to CalculateGapEnergy()
energy.h 840 bytes ​ a0bcf1   18 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
errors.c 1.7 KB ​ e6a122   18 years FrederikHeber Error(): Idea and code taken from TREMOLO, now prints line number and …
errors.h 1.4 KB ​ e6a122   18 years FrederikHeber Error(): Idea and code taken from TREMOLO, now prints line number and …
excor.c 45.1 KB ​ f7754e   18 years FrederikHeber CalculateXCPotentialNoRT(): lots of commented-out lines added
excor.h 3.0 KB ​ 7853f74   18 years FrederikHeber declarations of CalcSE_GC() and DensityGradient() added
grad.c 58.8 KB ​ 36e658   18 years FrederikHeber CalculateConDir(): wrote Gamma calculation more compact
grad.h 3.3 KB ​ a0bcf1   18 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
gramsch.c 47.7 KB ​ ef282f   18 years FrederikHeber verbosity changed()
gramsch.h 1.7 KB ​ e00f47   18 years FrederikHeber GramSchNormalize() added
helpers.c 21.6 KB ​ 90c027   18 years FrederikHeber forgot to Free(OutVisStep) array OutVisStep is now an integer array …
helpers.h 2.5 KB ​ da83f8   18 years FrederikHeber added --enable-optimization, thrown -g -O specifics out of …
init.c 97.4 KB ​ 88e890   18 years FrederikHeber RealBasisCenter[] is present and initialised. RealBasisCenter[] is …
init.h 2.1 KB ​ 774ae8   18 years FrederikHeber WriteParameters() added OutputIonCoordinates() uses WriteParameters() …
ions.c 49.9 KB ​ 05fec0   18 years FrederikHeber UpdateIonsU(): included contraint motion
ions.h 6.7 KB ​ 774ae8   18 years FrederikHeber WriteParameters() added OutputIonCoordinates() uses WriteParameters() …
Makefile.am 525 bytes ​ da83f8   18 years FrederikHeber added --enable-optimization, thrown -g -O specifics out of …
Makefile.in 49.4 KB ​ da83f8   18 years FrederikHeber added --enable-optimization, thrown -g -O specifics out of …
mergesort2.c 4.2 KB ​ a0bcf1   18 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
mergesort2.h 918 bytes ​ a0bcf1   18 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
myfft.c 33.5 KB ​ 64fa9e   18 years FrederikHeber Free(): now takes a debug string to know where free error occured
myfft.h 4.5 KB ​ a0bcf1   18 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
mymath.c 14.8 KB ​ 08a794b   18 years FrederikHeber Every possible function HAVE_INLINE'd if sensible
mymath.h 4.2 KB ​ 4bbde5   18 years FrederikHeber removed commented-out (and ill-placed) BOHRRADIUS definition
opt.c 14.9 KB ​ c13d72   18 years FrederikHeber GetOptions(): ForcesFile initialisation from command line
opt.h 631 bytes ​ a0bcf1   18 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
output.c 90.8 KB ​ 41d75d   18 years FrederikHeber OpenFile..(): Nor even error output is suppressed if verbose==0 E.g. …
output.h 3.9 KB ​ 1ce31f   18 years FrederikHeber OutputSrcPsiDensity(): now returns int instead of void 0 means …
parsetest.c 5.4 KB ​ a0bcf1   18 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
pcp.c 43.8 KB ​ 64fa9e   18 years FrederikHeber Free(): now takes a debug string to know where free error occured
pcp.h 511 bytes ​ a0bcf1   18 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
pdbformat.c 2.7 KB ​ a0bcf1   18 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
pdbformat.h 589 bytes ​ a0bcf1   18 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
perturbed.c 221.7 KB ​ c9b32a   18 years FrederikHeber CalculateMagneticSusceptibility(): small fix in header to align column …
perturbed.h 3.3 KB ​ 9bdd86   18 years FrederikHeber sawtooth() now takes array as second argument instead of double, index …
pseudo.c 52.6 KB ​ d3482a   18 years FrederikHeber various suffix...[255] or filename[255] were changed from arrays to …
pseudo.h 4.8 KB ​ a0bcf1   18 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
riemann.c 21.3 KB ​ a0bcf1   18 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
riemann.h 765 bytes ​ a0bcf1   18 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
run.c 80.6 KB ​ cc9c36   18 years FrederikHeber CalculateChemicalShielding() renamed to CalculateMagneticMoment() and …
run.h 9.8 KB ​ 995ff3   18 years FrederikHeber declaration of Thermostats() and various variables needed in Run structure
test.c 13.4 KB ​ f5586e   18 years FrederikHeber RealBasisQ[] removed RealBasisQ[] is again replaced by …
wannier.c 93.5 KB ​ 58ab18   18 years FrederikHeber ParseWannierFile(): BUGFIX - tagname could have been used …
wannier.h 2.2 KB ​ 4f1369   18 years FrederikHeber Wannier-file split up: ComputeMWLF() into smaller functions This …
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