source: pcp/src@ e936b3

non_adaptive_molecuilder
Name Size Rev Age Author Last Change
../
wannier.h 2.2 KB ​ 4f1369   17 years FrederikHeber Wannier-file split up: ComputeMWLF() into smaller functions This …
wannier.c 93.5 KB ​ c510a7   17 years FrederikHeber char lengths of 255 and MAXDUMMYSTRING replaced with define …
test.c 13.4 KB ​ f5586e   17 years FrederikHeber RealBasisQ[] removed RealBasisQ[] is again replaced by …
run.h 9.8 KB ​ 995ff3   17 years FrederikHeber declaration of Thermostats() and various variables needed in Run structure
run.c 80.6 KB ​ cc9c36   17 years FrederikHeber CalculateChemicalShielding() renamed to CalculateMagneticMoment() and …
riemann.h 765 bytes ​ a0bcf1   17 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
riemann.c 21.3 KB ​ a0bcf1   17 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
pseudo.h 4.8 KB ​ a0bcf1   17 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
pseudo.c 52.6 KB ​ c510a7   17 years FrederikHeber char lengths of 255 and MAXDUMMYSTRING replaced with define …
perturbed.h 3.3 KB ​ 9bdd86   17 years FrederikHeber sawtooth() now takes array as second argument instead of double, index …
perturbed.c 222.7 KB ​ c510a7   17 years FrederikHeber char lengths of 255 and MAXDUMMYSTRING replaced with define …
pdbformat.h 589 bytes ​ a0bcf1   17 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
pdbformat.c 2.7 KB ​ a0bcf1   17 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
pcp.h 511 bytes ​ a0bcf1   17 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
pcp.c 43.8 KB ​ 64fa9e   17 years FrederikHeber Free(): now takes a debug string to know where free error occured
parsetest.c 5.4 KB ​ a0bcf1   17 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
output.h 3.9 KB ​ 1ce31f   17 years FrederikHeber OutputSrcPsiDensity(): now returns int instead of void 0 means …
output.c 91.0 KB ​ c510a7   17 years FrederikHeber char lengths of 255 and MAXDUMMYSTRING replaced with define …
opt.h 631 bytes ​ a0bcf1   17 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
opt.c 14.9 KB ​ c510a7   17 years FrederikHeber char lengths of 255 and MAXDUMMYSTRING replaced with define …
mymath.h 4.2 KB ​ 4bbde5   17 years FrederikHeber removed commented-out (and ill-placed) BOHRRADIUS definition
mymath.c 14.8 KB ​ 08a794b   17 years FrederikHeber Every possible function HAVE_INLINE'd if sensible
myfft.h 4.5 KB ​ a0bcf1   17 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
myfft.c 33.5 KB ​ 64fa9e   17 years FrederikHeber Free(): now takes a debug string to know where free error occured
mergesort2.h 918 bytes ​ a0bcf1   17 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
mergesort2.c 4.2 KB ​ a0bcf1   17 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
Makefile.in 49.4 KB ​ da83f8   17 years FrederikHeber added --enable-optimization, thrown -g -O specifics out of …
Makefile.am 525 bytes ​ da83f8   17 years FrederikHeber added --enable-optimization, thrown -g -O specifics out of …
ions.h 6.7 KB ​ 774ae8   17 years FrederikHeber WriteParameters() added OutputIonCoordinates() uses WriteParameters() …
ions.c 49.9 KB ​ c510a7   17 years FrederikHeber char lengths of 255 and MAXDUMMYSTRING replaced with define …
init.h 2.1 KB ​ 774ae8   17 years FrederikHeber WriteParameters() added OutputIonCoordinates() uses WriteParameters() …
init.c 97.4 KB ​ c510a7   17 years FrederikHeber char lengths of 255 and MAXDUMMYSTRING replaced with define …
helpers.h 2.5 KB ​ da83f8   17 years FrederikHeber added --enable-optimization, thrown -g -O specifics out of …
helpers.c 21.6 KB ​ c510a7   17 years FrederikHeber char lengths of 255 and MAXDUMMYSTRING replaced with define …
gramsch.h 1.7 KB ​ e00f47   17 years FrederikHeber GramSchNormalize() added
gramsch.c 47.7 KB ​ ef282f   17 years FrederikHeber verbosity changed()
grad.h 3.3 KB ​ a0bcf1   17 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
grad.c 58.8 KB ​ 36e658   17 years FrederikHeber CalculateConDir(): wrote Gamma calculation more compact
excor.h 3.0 KB ​ 7853f74   17 years FrederikHeber declarations of CalcSE_GC() and DensityGradient() added
excor.c 45.1 KB ​ f7754e   17 years FrederikHeber CalculateXCPotentialNoRT(): lots of commented-out lines added
errors.h 1.4 KB ​ e6a122   17 years FrederikHeber Error(): Idea and code taken from TREMOLO, now prints line number and …
errors.c 1.7 KB ​ e6a122   17 years FrederikHeber Error(): Idea and code taken from TREMOLO, now prints line number and …
energy.h 840 bytes ​ a0bcf1   17 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
energy.c 36.0 KB ​ 36f85c   17 years FrederikHeber added some comment-out fprintf lines to CalculateGapEnergy()
density.h 1.5 KB ​ a0bcf1   17 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
density.c 61.4 KB ​ a0bcf1   17 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
defs.h 2.3 KB ​ c510a7   17 years FrederikHeber char lengths of 255 and MAXDUMMYSTRING replaced with define …
data.h 40.8 KB ​ 88e890   17 years FrederikHeber RealBasisCenter[] is present and initialised. RealBasisCenter[] is …
  • Property mode set to 040000
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