Activity for Gerald Carter
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Gerald Carter committed [r220]
sqrt(p) on conformations; bugfix for isotopologues
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bug fix for IC contributions. Isoprene fully wo...
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calc conformation probability
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br input: two conformations; five permutation g...
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example
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compiles and runs through; mode ir intensities ...
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check rot/trans
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small bugfixes; reduced output
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generating structure for TS
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patches from theo
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debugged parsing; reorganized normcoord.c ; com...
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beautifying and some debug functions
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ignores..
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memory bugfix: correct ftraj sizes; calculate t...
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internal contributions correctly normalized
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identity Perm.
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rmsd fit adopted from sergei
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implemented global and conformation local xyz v...
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extended steering of output
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bug fix for IC contributions. Isoprene fully wo...
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beautifying and some debug functions
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bugfix
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patches from theo
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memory bugfix: correct ftraj sizes; calculate t...
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sqrt(p) on conformations; bugfix for isotopologues
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identity Perm.
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ncrmsd
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zundel_highlight
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velocity vdos
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dummy check in to sync revision numbers between...
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spectrum of G-weighted internal coordinates
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bugfix for COMV
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typo
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ir spectra for individual trajectories; should ...
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Header, svn version ,compile date: files
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typo
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B271 bugfix for old style trajectory input
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calculate internal coordinate contributions as ...
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bugfix SQ order
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bugfix for linear molecules
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Version and header
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version number in header
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Stable branch for release
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patch r285
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correlation to external dipole; fixed width of ...
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zundle_highlight
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label all output files with JobPrefix
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convert nc hessian to projected turbomole hessian
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B270 compute correction energies and temperatur...
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patch r292
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Branch for a stable release
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bugfix read_cp2k dipole; global IR now normaliz...
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buxfixes; read probs for conformations
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write window update
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typo
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patch fixing IR deconvolution
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read CP2K Dipole files; remove COM velocity
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dipole rotcor
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nConstraints in xml input; fixed rotation/trans...
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B272 new normalization; read CPMD velocities
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write window
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fixed buffer overflow in writing xml
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print internal coordinates when no permutation ...
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changes from habil
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typos
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numerical rotation correction implemented
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vdos split works; dipole fit pending
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Header, svn version ,compile date
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proper massweighting for B matrix; xml writeout...
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bug fix for rmsdfit for multiple permutation gr...
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typo
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B274 bugfix for velocities
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cleaned file output; checks for dipole trajecto...
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rotation correction for RMSDtrans
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B273 fix for xsd
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writeout statistics file
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bugfix
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.
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patch r293
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bug fix for gram-schmidt orhtogonalization
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remaining patch 318; storage of trajectory skips
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fixed some warnings; bugfix ncxml.c
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reduced SVD fit is working; intensities ok; rec...
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spline interpolation by courtesy of Sebastian B...
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patch 284; bugfix isotopes; bugfix fileype
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crosscor functions to utils
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update of ncdiple; correct overtone intensities...
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bugfix
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blas function dsyr
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beautifying output; calc all FR..
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read in WANNIER XYZ files and calculate dipole ...
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bugfix isotopes; bugfix filetype
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