source: pcp/src@ 807e8a

Name Size Rev Age Author Last Change
../
data.h 41.2 KB ​ 08e223   17 years FrederikHeber ChangeWannierCentres can now be called from outside ComputeMLWF() …
defs.h 2.3 KB ​ c510a7   18 years FrederikHeber char lengths of 255 and MAXDUMMYSTRING replaced with define …
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 48.5 KB ​ 35051f   17 years FrederikHeber corrected re-orthogonalization. Re-Ortho would never stop, as the …
gramsch.h 1.7 KB ​ e00f47   18 years FrederikHeber GramSchNormalize() added
helpers.c 21.6 KB ​ c510a7   18 years FrederikHeber char lengths of 255 and MAXDUMMYSTRING replaced with define …
helpers.h 2.5 KB ​ da83f8   18 years FrederikHeber added --enable-optimization, thrown -g -O specifics out of …
init.c 97.4 KB ​ d6f7f3   17 years FrederikHeber CallOptions#ReadSrcFile is now enumerated ParseSrcDensities This is …
init.h 2.1 KB ​ 774ae8   18 years FrederikHeber WriteParameters() added OutputIonCoordinates() uses WriteParameters() …
ions.c 49.9 KB ​ c510a7   18 years FrederikHeber char lengths of 255 and MAXDUMMYSTRING replaced with define …
ions.h 6.7 KB ​ 774ae8   18 years FrederikHeber WriteParameters() added OutputIonCoordinates() uses WriteParameters() …
Makefile.am 467 bytes ​ bdba3c   17 years FrederikHeber AM_CFLAGS thrown out as warnings are added to CFLAGS in …
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 ​ cd028d   17 years FrederikHeber There wer two tpow declarations, this one removed.
opt.c 14.9 KB ​ d6f7f3   17 years FrederikHeber CallOptions#ReadSrcFile is now enumerated ParseSrcDensities This is …
opt.h 631 bytes ​ a0bcf1   18 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
output.c 91.1 KB ​ d6f7f3   17 years FrederikHeber CallOptions#ReadSrcFile is now enumerated ParseSrcDensities This is …
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 223.1 KB ​ 807e8a   17 years FrederikHeber libblas needed for libgsl is now found via AC_SEARCH_LIB and list blas …
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 ​ c510a7   18 years FrederikHeber char lengths of 255 and MAXDUMMYSTRING replaced with define …
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 81.2 KB ​ ae0078   17 years FrederikHeber CalculateMD(): extra CalculateForce() only done in DoPerturbation case
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 99.1 KB ​ 724819   17 years FrederikHeber incount in MPI_Pack_size() is not unsigned int as stated in the …
wannier.h 2.3 KB ​ 08e223   17 years FrederikHeber ChangeWannierCentres can now be called from outside ComputeMLWF() …
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