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64to32blas
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zgesvd wrapper
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2016-02-02 03:06:29 +00:00 |
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analyz
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include waters in the xyz trajectory
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2015-01-28 20:29:35 +00:00 |
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argos
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atomscf
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finish deprecating SGITFP
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2015-02-19 06:23:09 +00:00 |
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basis
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bse refresh
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2015-09-22 19:41:03 +00:00 |
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blas
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tired of having system lapack and blas used by linkers ... renamed liblapack.a to libnwclapack.a and libblas.a to libnwcblas.a
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2015-09-25 20:54:15 +00:00 |
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bq
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cafe
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cca
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ccca
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cckohn
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ccsd
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fix for h2 6-31gstar case http://www.nwchem-sw.org/index.php/Special:AWCforum/st/id1747
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2015-07-17 20:13:53 +00:00 |
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chelp
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config
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moved _FC and _CC path stripping before TARGET specific bit, same as r28484 for trunk
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2016-08-24 21:16:11 +00:00 |
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cons
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cphf
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HvD: Multiple changes to the COSMO stuff:
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2014-10-16 20:43:31 +00:00 |
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dangchang
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data
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ddscf
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fix quadrupole atomic integral matrix formation
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2016-01-29 06:04:32 +00:00 |
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develop
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diana
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dntmc
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dplot
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tol_rho was not set therefore values lt 1d-99 were messing up the cube format
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2016-01-22 19:41:29 +00:00 |
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drdy
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HvD: The previous checkin missed out a change to one GEOM_AUTO_SYM
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2014-10-07 21:56:30 +00:00 |
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driver
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backing off changeset r26345 since it was breaking pleanty of geom. optimization and was NOT the correct fix for the case described in the #%% svn log
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2016-01-28 21:26:35 +00:00 |
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esp
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created hnd_elfcon_schw since schwarz screening can mess up hnd_elfcon calls when schwarz is already active (e.g. cosmo). Added nxtask to hnd_elfconf
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2015-04-23 23:53:00 +00:00 |
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etrans
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fft
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geninterface
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geom
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missed one blas file
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2015-10-22 05:25:47 +00:00 |
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gradients
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several nwxc_ functions can be called now as subroutines. This simplifies module dependencies
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2015-09-09 18:03:21 +00:00 |
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hessian
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increased threshold between distributed data and mirrored data from 500 nbf to 3000 since it gives a massive speedup on tddft cases (e.g. Martjin TDDFT case). Uploaded patch as http://www.nwchem-sw.org/images/Shellfock_repl.patch.gz
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2015-10-30 21:29:43 +00:00 |
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include
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inp
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finish deprecating SGITFP
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2015-02-19 06:23:09 +00:00 |
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input
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support F03 intrinsics for argument capture
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2015-05-19 19:01:58 +00:00 |
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java
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lapack
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tired of having system lapack and blas used by linkers ... renamed liblapack.a to libnwclapack.a and libblas.a to libnwcblas.a
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2015-09-25 20:54:15 +00:00 |
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leps
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lucia
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Modifications for two consecutive LUCIA calls
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2015-07-15 03:13:14 +00:00 |
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mcscf
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mm
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code cleanup bfore new development
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2015-06-09 20:14:04 +00:00 |
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moints
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mxrlen fix
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2015-09-15 01:18:23 +00:00 |
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mp2_grad
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protection against case where a single electron is present ... correl. energy=0
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2015-08-12 23:45:12 +00:00 |
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mrpt/fci
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nbo
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ncc
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hyphens break vim syntax highlighting
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2014-12-03 21:18:43 +00:00 |
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nwdft
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yet another bug to fix. See Forum entry http://www.nwchem-sw.org/index.php/Special:AWCforum/st/id2173/B3LYP-D3%28BJ%29_support_for_X_atoms.html. Same as r28692 in trunk
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2016-10-18 17:22:15 +00:00 |
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NWints
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gcc6 fix: common/logic4/nfu(1), when size of nfu.gt.1 generates wrong code
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2016-07-19 02:21:08 +00:00 |
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nwmd
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nwpw
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removed debug printing...EJB
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2015-11-03 17:00:31 +00:00 |
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nwxc
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fixes for maxima engine. same as r27682 for trunk
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2015-10-09 22:35:58 +00:00 |
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optim
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...EJB
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2015-02-25 17:42:20 +00:00 |
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peigs
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ppc64le/xlf changes from ORNL crest machine. BG archs might be broken
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2015-09-17 01:33:57 +00:00 |
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perfm
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prepar
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property
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fixed input for reading first mode
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2016-02-04 00:47:13 +00:00 |
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pstat
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python
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make compiler happy
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2015-09-01 18:12:25 +00:00 |
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qhop
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qmd
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added reference and fixed instability if temperature set to zero
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2015-09-22 22:05:52 +00:00 |
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qmmm
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rimp2
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finish deprecating SGITFP
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2015-02-19 06:23:09 +00:00 |
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rimp2_grad
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rism
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2015-10-19 21:28:24 +00:00 |
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rtdb
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HvD: David Binderman pointed out that in the termination condition of a for-loop
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2015-04-25 22:56:41 +00:00 |
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selci
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finish deprecating CRAY-T3E (and T3D)
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2015-02-19 06:24:59 +00:00 |
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smd
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solvation
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return value of push_get was NEVER checked plus COSMO_YK definition from cosmo header fiel was not there
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2015-12-02 02:48:08 +00:00 |
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space
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stepper
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symmetry
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missing abelian groups
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2015-12-07 22:45:47 +00:00 |
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task
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rism flag
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2015-10-19 18:06:22 +00:00 |
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tce
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fix quadrupole matrix element formation in TCE
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2016-01-29 06:07:10 +00:00 |
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tools
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bgq fix
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2015-10-23 01:42:58 +00:00 |
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uccsdt
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hyphens break vim syntax highlighting
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2014-12-03 21:18:51 +00:00 |
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util
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need C-style GA_Nodeid instead of f77 ga_nodeid_
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2016-02-15 18:14:23 +00:00 |
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vib
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...EJB
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2015-09-17 18:56:37 +00:00 |
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vscf
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32_to_64
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empty.nw
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GNUmakefile
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old armci make..h gone
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2015-09-26 01:47:28 +00:00 |
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HOWtoTAG
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MakeFile
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nwchem.dsp
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nwchem.dsw
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nwchem.F
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6.6 bits
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2015-09-02 22:32:10 +00:00 |
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nwchem.nw
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stubs_win32.F
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