Authentication realm: <https://svn.pnl.gov:443> nwchem
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r24252 | d3y133 | 2013-05-17 18:30:06 -0700 (Fri, 17 May 2013) | 2 lines
Changed paths:
   M /branches/release-6-3-patches/contrib/distro-tools/build_nwchem_src_distro

HvD: Sigh...

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r24250 | d3y133 | 2013-05-17 18:20:34 -0700 (Fri, 17 May 2013) | 3 lines
Changed paths:
   M /branches/release-6-3-patches/contrib/distro-tools/build_nwchem_src_distro

HvD: Apparently you have to do a "make nwchem_config" before a
"make realclean" otherwise the realclean fails...

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r24249 | d3y133 | 2013-05-17 18:01:25 -0700 (Fri, 17 May 2013) | 2 lines
Changed paths:
   M /branches/release-6-3-patches/contrib/distro-tools/build_nwchem_src_distro

HvD: Fixed ga location.

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r24247 | edo | 2013-05-17 15:41:49 -0700 (Fri, 17 May 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/src/tools/GNUmakefile

added OFA ARMCI_NETWORK
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r24246 | d3y133 | 2013-05-17 12:55:03 -0700 (Fri, 17 May 2013) | 2 lines
Changed paths:
   M /branches/release-6-3-patches/QA/doqmtests.mpi

HvD: Suppressed h2o_zts which always takes for ever.

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r24245 | d3y133 | 2013-05-17 12:52:20 -0700 (Fri, 17 May 2013) | 3 lines
Changed paths:
   M /branches/release-6-3-patches/contrib/distro-tools/build_nwchem

HvD: Removed the -j1 flag from the make line so that parallel build 
capabilities are not suppressed.

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r24244 | d3y133 | 2013-05-17 12:49:11 -0700 (Fri, 17 May 2013) | 3 lines
Changed paths:
   M /branches/release-6-3-patches/src/driver/lbfgs-b.F

HvD: The dpmeps thing causes the code to hang. So switched to dlamch which does
a better job.

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r24243 | d3y133 | 2013-05-17 12:04:39 -0700 (Fri, 17 May 2013) | 2 lines
Changed paths:
   M /branches/release-6-3-patches/src/tce/ccsd_t/ccsd_t_gpu.F

HvD: Minor fixes in the output.

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r24242 | bylaska | 2013-05-17 10:59:10 -0700 (Fri, 17 May 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/QA/tests/pspw_stress/pspw_stress.out
   A /branches/release-6-3-patches/QA/tests/pspw_stress/pspw_stress.out.pre63

...EJB
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r24240 | bylaska | 2013-05-17 10:54:06 -0700 (Fri, 17 May 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/QA/tests/pspw_SiC/pspw_SiC.out
   A /branches/release-6-3-patches/QA/tests/pspw_SiC/pspw_SiC.out.pre63

...EJB
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r24238 | bhas990 | 2013-05-17 10:00:35 -0700 (Fri, 17 May 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/QA/tests/tce_mrcc_bwcc_subgroups/tce_mrcc_bwcc_subgroups.nw
   M /branches/release-6-3-patches/QA/tests/tce_mrcc_bwcc_subgroups/tce_mrcc_bwcc_subgroups.out

subgroups to subgroupsize
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r24237 | bhas990 | 2013-05-17 09:58:44 -0700 (Fri, 17 May 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/src/tce/mrcc/tce_mrcc_diis_new.F
   M /branches/release-6-3-patches/src/tce/mrcc/tce_mrcc_energy.F
   M /branches/release-6-3-patches/src/tce/mrcc/tce_mrcc_input.F

subgroups to subgroupsize
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r24236 | bhas990 | 2013-05-17 08:51:17 -0700 (Fri, 17 May 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/src/tce/ccsd_t/ccsd_t_gpu.F

minor change
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r24235 | bylaska | 2013-05-16 19:13:02 -0700 (Thu, 16 May 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/src/optim/string/string.F
   M /branches/release-6-3-patches/src/optim/string/string_input.F

...EJB
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r24229 | klopata | 2013-05-16 16:34:18 -0700 (Thu, 16 May 2013) | 2 lines
Changed paths:
   A /branches/release-6-3-patches/contrib/parsers
   A /branches/release-6-3-patches/contrib/parsers/nw_rtparse.py
   A /branches/release-6-3-patches/contrib/parsers/nw_spectrum.py

added linear response and real-time TDDFT python parsers

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r24228 | bhas990 | 2013-05-16 15:37:56 -0700 (Thu, 16 May 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/src/tce/tce_init.F

minor changes
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r24227 | bhas990 | 2013-05-16 15:24:33 -0700 (Thu, 16 May 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/src/tce/mrcc/tce_jacobi_sub_t1.F
   M /branches/release-6-3-patches/src/tce/mrcc/tce_jacobi_sub_t2.F
   M /branches/release-6-3-patches/src/tce/mrcc/tce_mrcc_energy.F
   M /branches/release-6-3-patches/src/tce/mrcc/tce_mrcc_jacobi_t1.F
   M /branches/release-6-3-patches/src/tce/mrcc/tce_mrcc_jacobi_t2.F
   M /branches/release-6-3-patches/src/tce/mrcc/tce_mrcc_readref.F

minor changes
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r24221 | d3y133 | 2013-05-15 13:46:56 -0700 (Wed, 15 May 2013) | 3 lines
Changed paths:
   M /branches/release-6-3-patches/QA/doalltests.mpi

HvD: Some machines have funny BSD finds so the requested permissions needed 
to be changed.

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r24220 | d3y133 | 2013-05-15 13:44:07 -0700 (Wed, 15 May 2013) | 3 lines
Changed paths:
   M /branches/release-6-3-patches/QA/runtests.mpi.unix

HvD: Added some quotes to ensure that a filename check will work even if the name 
is not set.

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r24219 | d3y133 | 2013-05-15 10:00:17 -0700 (Wed, 15 May 2013) | 2 lines
Changed paths:
   M /branches/release-6-3-patches/src/nwxc/nwxcP.fh
   M /branches/release-6-3-patches/src/nwxc/nwxc_add.F
   M /branches/release-6-3-patches/src/nwxc/nwxc_block.F
   M /branches/release-6-3-patches/src/nwxc/nwxc_nwchem.F

HvD: A few fixes for the functional definitions.

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r24218 | bylaska | 2013-05-14 23:34:07 -0700 (Tue, 14 May 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/src/optim/neb/neb_drv.F
   M /branches/release-6-3-patches/src/optim/neb/neb_utils.F

...EJB
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r24215 | bhas990 | 2013-05-14 15:25:23 -0700 (Tue, 14 May 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/src/tce/mrcc/tce_mrcc_create_cas1.F

initialize char s array
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r24206 | d3y133 | 2013-05-09 15:33:35 -0700 (Thu, 09 May 2013) | 6 lines
Changed paths:
   M /branches/release-6-3-patches/src/tools/GNUmakefile

HvD: Sorted out the logic around setting the right BLAS configure flags
based on the presence of either BLASOPT or BLAS_LIB. Particularly
important is that if no sensible BLAS libraries have been specified we
should tell GA not to do anything clever. Otherwise NWChem and GA may
diverge on their ideas of what BLAS they are using.

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r24204 | edo | 2013-05-09 12:15:18 -0700 (Thu, 09 May 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/src/tce/mrcc/tce_mrcc_create_cas1.F

fix for memory leak
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r24201 | edo | 2013-05-08 17:59:44 -0700 (Wed, 08 May 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/src/config/makefile.h

trying to get the gcc4 detection right
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r24200 | bhas990 | 2013-05-07 15:49:37 -0700 (Tue, 07 May 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/src/tce/mrcc/tce_mrcc_energy.F

mrcc fix d_f1m
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r24199 | bhas990 | 2013-05-07 14:46:18 -0700 (Tue, 07 May 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/QA/doqmtests.mpi
   M /branches/release-6-3-patches/QA/tests/tce_mrcc_bwcc/tce_mrcc_bwcc.nw
   M /branches/release-6-3-patches/QA/tests/tce_mrcc_bwcc/tce_mrcc_bwcc.out

mrcc test modified
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r24198 | bhas990 | 2013-05-07 14:22:08 -0700 (Tue, 07 May 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/src/tce/tce_energy.F

cuda change
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r24197 | niri | 2013-05-05 08:37:18 -0700 (Sun, 05 May 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/src/property/hnd_efgmap_z4.F

indicate z4 efg is being calculated
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r24195 | edo | 2013-05-04 17:44:35 -0700 (Sat, 04 May 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/src/driver/lbfgs-b.F

fix for intel 2013
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r24194 | niri | 2013-05-04 13:26:35 -0700 (Sat, 04 May 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/QA/tests/o2_bnl/o2_bnl.nw
   M /branches/release-6-3-patches/QA/tests/o2_bnl/o2_bnl.out

updated tests
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r24193 | niri | 2013-05-04 13:20:57 -0700 (Sat, 04 May 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/QA/tests/h2o_bnl/h2o_bnl.out

update test case
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r24192 | niri | 2013-05-04 13:14:33 -0700 (Sat, 04 May 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/src/nwdft/xc/xc_bnl.F

merge in trunk fix into 6.3 release branch
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r24191 | niri | 2013-05-04 13:07:39 -0700 (Sat, 04 May 2013) | 1 line
Changed paths:
   A /branches/release-6-3-patches/QA/tests/ch3f_notrans_bq
   A /branches/release-6-3-patches/QA/tests/ch3f_notrans_bq/bq_charges
   A /branches/release-6-3-patches/QA/tests/ch3f_notrans_bq/ch3f_notrans_bq.nw
   A /branches/release-6-3-patches/QA/tests/ch3f_notrans_bq/ch3f_notrans_bq.out
   A /branches/release-6-3-patches/QA/tests/ch3f_trans_bq
   A /branches/release-6-3-patches/QA/tests/ch3f_trans_bq/bq_charges
   A /branches/release-6-3-patches/QA/tests/ch3f_trans_bq/ch3f_trans_bq.nw
   A /branches/release-6-3-patches/QA/tests/ch3f_trans_bq/ch3f_trans_bq.out

test cases combining efg calculations and bq block
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r24190 | niri | 2013-05-04 12:53:13 -0700 (Sat, 04 May 2013) | 1 line
Changed paths:
   A /branches/release-6-3-patches/QA/tests/ch3f_cosmo_efg_1
   A /branches/release-6-3-patches/QA/tests/ch3f_cosmo_efg_1/ch3f_cosmo_efg_1.nw
   A /branches/release-6-3-patches/QA/tests/ch3f_cosmo_efg_1/ch3f_cosmo_efg_1.out
   A /branches/release-6-3-patches/QA/tests/ch3f_cosmo_efg_2
   A /branches/release-6-3-patches/QA/tests/ch3f_cosmo_efg_2/ch3f_cosmo_efg_2.nw
   A /branches/release-6-3-patches/QA/tests/ch3f_cosmo_efg_2/ch3f_cosmo_efg_2.out

new test cases combining efg, efgz4 and cosmo
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r24189 | niri | 2013-05-04 12:42:27 -0700 (Sat, 04 May 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/src/property/hnd_efgmap.F
   M /branches/release-6-3-patches/src/property/hnd_efgmap_z4.F

fixes bug when efg calculations are performed with cosmo
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r24187 | edo | 2013-05-04 00:30:51 -0700 (Sat, 04 May 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/src/nwpw/paw/paw_utils/GNUmakefile

dbl_mb loop wackiness better use no optimization .. see ifort and gfortran 4.8
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r24185 | edo | 2013-05-04 00:14:39 -0700 (Sat, 04 May 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/src/config/makefile.h

avoid wacko behavior when gfortran is not there
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r24183 | edo | 2013-05-03 16:47:08 -0700 (Fri, 03 May 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/src/tce/ccd/ccd_e.F
   M /branches/release-6-3-patches/src/tce/ccd/ccd_t2.F
   M /branches/release-6-3-patches/src/tce/ccsd_alpha/alpha_1_1.F
   M /branches/release-6-3-patches/src/tce/ccsd_alpha/alpha_1_1_1.F
   M /branches/release-6-3-patches/src/tce/ccsd_alpha/alpha_1_1_2.F
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   M /branches/release-6-3-patches/src/tce/ccsd_alpha/alpha_1_1_3_2.F
   M /branches/release-6-3-patches/src/tce/ccsd_alpha/alpha_1_1_4.F
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nxtval replaced by nxtask
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r24179 | kowalski | 2013-05-03 15:05:53 -0700 (Fri, 03 May 2013) | 1 line
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   M /branches/release-6-3-patches/src/tce/tce_init.F

back to pre-rodft era
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r24178 | kowalski | 2013-05-03 15:05:45 -0700 (Fri, 03 May 2013) | 1 line
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back to pre-rodft era
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r24177 | d3y133 | 2013-05-03 13:42:30 -0700 (Fri, 03 May 2013) | 3 lines
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   M /branches/release-6-3-patches/src/dplot/dplot.F

HvD: Moved a large GA allocation to a spot where it does not cause
any problems.

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r24169 | edo | 2013-05-02 19:03:06 -0700 (Thu, 02 May 2013) | 1 line
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trying to overcome gcc48 loop craziness
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r24166 | niri | 2013-05-02 09:48:27 -0700 (Thu, 02 May 2013) | 1 line
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update test case. suppress some debug prints
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r24165 | niri | 2013-05-02 09:43:59 -0700 (Thu, 02 May 2013) | 1 line
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   M /branches/release-6-3-patches/QA/tests/ch2_props4_bp/ch2_props4_bp.out

update test case
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r24163 | edo | 2013-05-02 09:05:46 -0700 (Thu, 02 May 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/src/config/makefile.h

fixing the gcc46/48 mods
------------------------------------------------------------------------
r24161 | niri | 2013-05-02 07:39:24 -0700 (Thu, 02 May 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/src/property/hnd_giaox_zora.F
   M /branches/release-6-3-patches/src/property/hnd_gshift_zora.F

suppress some debug printing
------------------------------------------------------------------------
r24160 | niri | 2013-05-02 07:16:48 -0700 (Thu, 02 May 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/QA/tests/ch3f_notrans_cosmo/ch3f_notrans_cosmo.out

update test case
------------------------------------------------------------------------
r24159 | niri | 2013-05-02 07:16:28 -0700 (Thu, 02 May 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/QA/tests/ch3f_trans_cosmo/ch3f_trans_cosmo.out

update test case
------------------------------------------------------------------------
r24155 | edo | 2013-05-02 00:13:19 -0700 (Thu, 02 May 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/src/hessian/analytic/GNUmakefile

bogus include def.
------------------------------------------------------------------------
r24153 | edo | 2013-05-01 23:57:03 -0700 (Wed, 01 May 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/src/config/makefile.h

gcc48 changes: fno-aggressive-loop-optimizations is needed to avoid problems in texas and any place where int_mb or dbl_mn are used in loops
------------------------------------------------------------------------
r24151 | edo | 2013-05-01 18:03:46 -0700 (Wed, 01 May 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/src/nwdft/scf_dft/dft_densm.F

fix
------------------------------------------------------------------------
r24148 | edo | 2013-05-01 17:52:39 -0700 (Wed, 01 May 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/src/config/makefile.h
   M /branches/release-6-3-patches/src/config/makelib.h

gcc48 is ou, changed gcc46 detecttion
------------------------------------------------------------------------
r24141 | bylaska | 2013-05-01 13:50:08 -0700 (Wed, 01 May 2013) | 1 line
Changed paths:
   A /branches/release-6-3-patches/QA/tests/pspw_md/pspw_md.out.pre63

...EJB
------------------------------------------------------------------------
r24140 | bylaska | 2013-05-01 13:49:41 -0700 (Wed, 01 May 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/QA/tests/pspw_md/pspw_md.out

...EJB
------------------------------------------------------------------------
r24137 | bert | 2013-05-01 10:15:46 -0700 (Wed, 01 May 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/src/vib/vib_wrtfreq.F

Fix to allow linear molecules to be studied properly. Didn't write the vib:linear needed by vscf
------------------------------------------------------------------------
r24136 | d3y133 | 2013-04-30 12:00:00 -0700 (Tue, 30 Apr 2013) | 3 lines
Changed paths:
   M /branches/release-6-3-patches/QA/tests/nwxc_nwdft_3he/nwxc_nwdft_3he.nw

HvD: Fixed a typo in the functional names. M11-hx and m11-so do not
exist but m08-hx and m08-so do.

------------------------------------------------------------------------
r24134 | d3y133 | 2013-04-29 10:57:19 -0700 (Mon, 29 Apr 2013) | 2 lines
Changed paths:
   A /branches/release-6-3-patches/QA/tests/hess_cr2
   A /branches/release-6-3-patches/QA/tests/hess_cr2/hess_cr2.nw
   A /branches/release-6-3-patches/QA/tests/hess_cr2/hess_cr2.out

HvD: A tricky open shell hessian test case.

------------------------------------------------------------------------
r24132 | d3y133 | 2013-04-29 10:54:50 -0700 (Mon, 29 Apr 2013) | 4 lines
Changed paths:
   M /branches/release-6-3-patches/src/nwxc/nwxc_c_pbe.F
   M /branches/release-6-3-patches/src/nwxc/nwxc_c_pw91lda.F

HvD: Fixes for the 2nd derivatives of the PBE and PW91LDA functional.
These issues caused problems in the open-shell singlet case of
Cr2 (see hess_cr2 in the QA).

------------------------------------------------------------------------
r24131 | d3y133 | 2013-04-29 10:46:10 -0700 (Mon, 29 Apr 2013) | 4 lines
Changed paths:
   M /branches/release-6-3-patches/src/nwdft/xc/xc_pbe96.F

HvD: Merged fixes to this functional from the development branch.
These fixes address the problems with the open-shell singlet 
state of Cr2.

------------------------------------------------------------------------
r24120 | edo | 2013-04-24 18:14:31 -0700 (Wed, 24 Apr 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/src/config/makefile.h
   M /branches/release-6-3-patches/src/nwpw/pspw/lcao/lcao_new_dn.F
   M /branches/release-6-3-patches/src/nwpw/pspw/lcao/lcao_write_psi.F

more BGQ
------------------------------------------------------------------------
r24119 | d3y133 | 2013-04-24 10:57:42 -0700 (Wed, 24 Apr 2013) | 4 lines
Changed paths:
   M /branches/release-6-3-patches/src/nwdft/xc/xc_pw91lda.F

HvD: Fixed a test on whether zeta is close to one or
minus one. In the previous version of this test the
sign was wrong causing problems with the results.

------------------------------------------------------------------------
r24113 | edo | 2013-04-22 14:44:22 -0700 (Mon, 22 Apr 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/src/config/makefile.h

gfortran default by using the _FC hack
------------------------------------------------------------------------
r24109 | edo | 2013-04-19 23:49:42 -0700 (Fri, 19 Apr 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/src/config/makefile.h

LINUX generic gfortran 
------------------------------------------------------------------------
r24107 | edo | 2013-04-19 17:18:44 -0700 (Fri, 19 Apr 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/src/config/makefile.h

gfortran default for LINUX
------------------------------------------------------------------------
r24105 | edo | 2013-04-19 12:36:19 -0700 (Fri, 19 Apr 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/src/util/util_file_name.F

gfortran 4.7.2 on i386 want 0d0 for doubles
------------------------------------------------------------------------
r24102 | edo | 2013-04-19 11:31:09 -0700 (Fri, 19 Apr 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/src/config/makefile.h

FC=gfortran for LINUX
------------------------------------------------------------------------
r24100 | edo | 2013-04-19 10:46:42 -0700 (Fri, 19 Apr 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/src/config/makefile.h

cleanup
------------------------------------------------------------------------
r24098 | edo | 2013-04-18 13:18:30 -0700 (Thu, 18 Apr 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/src/config/makefile.h

gcc46 and 47 detection added for LINUX
------------------------------------------------------------------------
r24097 | bhas990 | 2013-04-18 11:35:50 -0700 (Thu, 18 Apr 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/src/tce/mrcc/tce_mrcc_create_cas1.F

minor change
------------------------------------------------------------------------
r24095 | d3y133 | 2013-04-18 10:09:07 -0700 (Thu, 18 Apr 2013) | 7 lines
Changed paths:
   M /branches/release-6-3-patches/src/ddscf/ao_fock_2e.F
   M /branches/release-6-3-patches/src/ddscf/ao_replicated.F

HvD: The code checks whether it has enough memory to use the ao_replicated
routine for the Fock matrix construction. If there is not enough memory the code
fails over to the distributed Fock build. However, the memory test was out of
sync with the actual memory usage causing the code to attempt the replicated
data algorithm when it did not have enough memory to do it. This discrepancy
has been fixed.

------------------------------------------------------------------------
r24093 | kowalski | 2013-04-17 10:51:15 -0700 (Wed, 17 Apr 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/src/tce/tce_init.F

rodft fix
------------------------------------------------------------------------
r24092 | kowalski | 2013-04-17 10:51:07 -0700 (Wed, 17 Apr 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/src/tce/tce_input.F

rodft fix
------------------------------------------------------------------------
r24091 | bert | 2013-04-17 10:22:55 -0700 (Wed, 17 Apr 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/src/nwdft/lr_tddft/tddft_analysis.F
   M /branches/release-6-3-patches/src/nwdft/lr_tddft/tddft_patch.F

changed ga_create to align two arrays for special ga routines in tddft_patch. Also added comments and warning on use of tddft_patch to header
------------------------------------------------------------------------
r24088 | edo | 2013-04-16 18:01:05 -0700 (Tue, 16 Apr 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/src/nwpw/pspw/kbpp/integrate_d_stress.F
   M /branches/release-6-3-patches/src/nwpw/pspw/kbpp/integrate_kbppv3d.f
   M /branches/release-6-3-patches/src/nwpw/pspw/lib/coulomb/coulomb.F

fpe fixes
------------------------------------------------------------------------
r24086 | edo | 2013-04-16 17:23:45 -0700 (Tue, 16 Apr 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/src/nwpw/pspw/cpsd/cpmdv5.F

force O0 for ifort to avoid fpes
------------------------------------------------------------------------
r24081 | bhas990 | 2013-04-16 09:18:17 -0700 (Tue, 16 Apr 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/src/ddscf/scf_get_info.F

removed minor typo#
------------------------------------------------------------------------
r24079 | edo | 2013-04-15 22:07:07 -0700 (Mon, 15 Apr 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/src/config/makefile.h

BGQ changes: lowered compiler options
------------------------------------------------------------------------
r24077 | edo | 2013-04-15 22:02:03 -0700 (Mon, 15 Apr 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/src/ddscf/scf_get_info.F

direct scf on by default for BG
------------------------------------------------------------------------
r24076 | niri | 2013-04-15 09:00:42 -0700 (Mon, 15 Apr 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/src/nwdft/lr_tddft/tddft_davidson.F

g_residuals_2 is not created with TDA and hence needs to be initialized only for full TDDFT
------------------------------------------------------------------------
r24069 | edo | 2013-04-12 17:14:25 -0700 (Fri, 12 Apr 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/src/nwdft/lr_tddft/tddft_davidson.F

fpe fix: g_residuals were not initialized
------------------------------------------------------------------------
r24067 | d3y133 | 2013-04-12 15:33:14 -0700 (Fri, 12 Apr 2013) | 4 lines
Changed paths:
   M /branches/release-6-3-patches/src/util/util_legal.F

HvD: Oops, an error in the termination condition meant we lost the last
contributor. This was due to the unused remainder of the string being
considered as part of the last token.

------------------------------------------------------------------------
r24065 | d3y133 | 2013-04-12 12:38:26 -0700 (Fri, 12 Apr 2013) | 3 lines
Changed paths:
   M /branches/release-6-3-patches/src/util/util_legal.F

HvD: The Authors and contributors list is now automatically partitioned
into lines. This makes adding names a lot less tedious.

------------------------------------------------------------------------
r24063 | niri | 2013-04-12 12:14:55 -0700 (Fri, 12 Apr 2013) | 1 line
Changed paths:
   D /branches/release-6-3-patches/QA/tests/h2_bnl2007
   D /branches/release-6-3-patches/QA/tests/h2o_bnl2007_tddft
   D /branches/release-6-3-patches/QA/tests/o2_bnl2007

removed redundant tests
------------------------------------------------------------------------
r24062 | niri | 2013-04-12 12:12:19 -0700 (Fri, 12 Apr 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/QA/tests/o2_bnl/o2_bnl.nw
   M /branches/release-6-3-patches/QA/tests/o2_bnl/o2_bnl.out

updated baseline
------------------------------------------------------------------------
r24061 | niri | 2013-04-12 12:10:45 -0700 (Fri, 12 Apr 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/QA/tests/h2o_bnl/h2o_bnl.out

updated baseline
------------------------------------------------------------------------
r24060 | niri | 2013-04-12 12:07:57 -0700 (Fri, 12 Apr 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/QA/tests/h2o_bnl/h2o_bnl.out

updated baseline
------------------------------------------------------------------------
r24056 | edo | 2013-04-12 11:51:28 -0700 (Fri, 12 Apr 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/src/config/makefile.h

traceback
------------------------------------------------------------------------
r24052 | edo | 2013-04-12 10:56:53 -0700 (Fri, 12 Apr 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/src/util/GNUmakefile

disabled mirroring when armci_network=dmapp
------------------------------------------------------------------------
r24051 | bhas990 | 2013-04-12 10:55:40 -0700 (Fri, 12 Apr 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/src/input/input_parse.F

commented out warning for MRCC_METHODS
------------------------------------------------------------------------
r24048 | edo | 2013-04-12 10:27:55 -0700 (Fri, 12 Apr 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/src/config/makefile.h

more aggressive options for Intel 2013
------------------------------------------------------------------------
r24045 | edo | 2013-04-11 16:57:47 -0700 (Thu, 11 Apr 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/src/config/makefile.h

setting FC= no longer need for LINUX64/x86_64
------------------------------------------------------------------------
r24043 | bhas990 | 2013-04-11 15:17:41 -0700 (Thu, 11 Apr 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/src/tce/cis/cis_xdiagon.F
   M /branches/release-6-3-patches/src/tce/tce_eom_ydiagon.F

tce_dgeev to util_dgeev
------------------------------------------------------------------------
r24042 | edo | 2013-04-11 15:17:15 -0700 (Thu, 11 Apr 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/src/NWints/deriv/hfdkei.F

brought back old version
------------------------------------------------------------------------
r24041 | bhas990 | 2013-04-11 15:09:27 -0700 (Thu, 11 Apr 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/src/tce/mrcc/tce_mrcc_energy.F
   M /branches/release-6-3-patches/src/tce/mrcc/tce_mrcc_heff.F
   M /branches/release-6-3-patches/src/tce/mrcc/tce_mrcc_uhf.F

dgeev to util_dgeev and other minor changes
------------------------------------------------------------------------
r24039 | d3y133 | 2013-04-11 15:04:29 -0700 (Thu, 11 Apr 2013) | 9 lines
Changed paths:
   M /branches/release-6-3-patches/src/property/cosmo.F

HvD: Fixed the ROHF cosmo charge calculation. The routine that constructs
the density matrix takes as arguments nclosed, nopen and occ. For the
closed shell part of the density matrix the value of nclosed was used and the
occupation was assumed to be 2.0. For the open shell density matrix terms
the occupation numbers from occ were used instead. However, occ was never 
initialized for the RHF wavefunction. Thus we were losing electrons in the
density matrix construction. This problem is fixed now by always initializing
occ.

------------------------------------------------------------------------
r24037 | bert | 2013-04-11 14:10:58 -0700 (Thu, 11 Apr 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/src/nwdft/lr_tddft/GNUmakefile
   M /branches/release-6-3-patches/src/nwdft/lr_tddft/tddft_analysis.F
   M /branches/release-6-3-patches/src/nwdft/lr_tddft/tddft_davidson.F
   M /branches/release-6-3-patches/src/nwdft/lr_tddft/tddft_fold.F
   A /branches/release-6-3-patches/src/nwdft/lr_tddft/tddft_patch.F
   M /branches/release-6-3-patches/src/nwdft/lr_tddft/tddft_residual.F

speed up of tddft using local patch info
------------------------------------------------------------------------
r24035 | edo | 2013-04-11 13:23:10 -0700 (Thu, 11 Apr 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/src/tce/tce_eom_xdiagon.F

tddft_sort becomes util_nwsort
------------------------------------------------------------------------
r24034 | edo | 2013-04-11 13:21:26 -0700 (Thu, 11 Apr 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/src/tce/gradients/cis_xdiagon.F
   M /branches/release-6-3-patches/src/tce/gradients/tce_eom_xdiagon_grad.F

util_nwsort
------------------------------------------------------------------------
r24033 | edo | 2013-04-11 13:17:58 -0700 (Thu, 11 Apr 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/src/util/GNUmakefile

util_nwsort
------------------------------------------------------------------------
r24032 | edo | 2013-04-11 13:17:38 -0700 (Thu, 11 Apr 2013) | 1 line
Changed paths:
   A /branches/release-6-3-patches/src/util/util_nwsort.F

moved from tddft_sort
------------------------------------------------------------------------
r24031 | edo | 2013-04-11 11:24:00 -0700 (Thu, 11 Apr 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/src/nwdft/lr_tddft/GNUmakefile
   M /branches/release-6-3-patches/src/nwdft/lr_tddft/tddft_diagon.F
   D /branches/release-6-3-patches/src/nwdft/lr_tddft/tddft_sort.F

tddft_sort gone
------------------------------------------------------------------------
r24027 | bhas990 | 2013-04-11 09:38:39 -0700 (Thu, 11 Apr 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/src/tce/gradients/cis_xdiagon.F

tddft_dgeev replaced by util_dgeev
------------------------------------------------------------------------
r24026 | edo | 2013-04-11 09:37:40 -0700 (Thu, 11 Apr 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/src/nwdft/lr_tddft/GNUmakefile
   D /branches/release-6-3-patches/src/nwdft/lr_tddft/tddft_dgeev.F

tddft_dgeev gone
------------------------------------------------------------------------
r24025 | bhas990 | 2013-04-11 08:33:00 -0700 (Thu, 11 Apr 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/src/tce/gradients/tce_eom_xdiagon_grad.F

tddft_dgeev replaced by util_dgeev
------------------------------------------------------------------------
r24023 | edo | 2013-04-10 17:36:50 -0700 (Wed, 10 Apr 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/src/tce/tce_eom_xdiagon.F

tddft_dgeev replaced by util_dgeev
------------------------------------------------------------------------
r24021 | edo | 2013-04-10 17:24:52 -0700 (Wed, 10 Apr 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/src/nwdft/lr_tddft/tddft_diagon.F

tddft_dgeev replaced by util_dgeev
------------------------------------------------------------------------
r24019 | edo | 2013-04-10 17:22:57 -0700 (Wed, 10 Apr 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/src/nwdft/grid/grid_ssw.F

fixes to improve tddft numerical stability
------------------------------------------------------------------------
r24016 | edo | 2013-04-10 17:14:21 -0700 (Wed, 10 Apr 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/src/util/GNUmakefile
   A /branches/release-6-3-patches/src/util/util_dgeev.F

added util_dgeev wrapper to dgeevx to fix ESSL woes
------------------------------------------------------------------------
r24014 | edo | 2013-04-10 17:09:32 -0700 (Wed, 10 Apr 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/src/lapack/GNUmakefile
   A /branches/release-6-3-patches/src/lapack/double/dlaqtr.f
   A /branches/release-6-3-patches/src/lapack/double/dtrsna.f

dgeevx
------------------------------------------------------------------------
r24011 | edo | 2013-04-10 17:05:38 -0700 (Wed, 10 Apr 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/src/64to32blas/ygeevx.F

fix
------------------------------------------------------------------------
r24009 | edo | 2013-04-10 17:04:10 -0700 (Wed, 10 Apr 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/src/config/makefile.h

wrong i4 definition for gfortran
------------------------------------------------------------------------
r24008 | kowalski | 2013-04-10 16:03:42 -0700 (Wed, 10 Apr 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/src/tce/ccsd/icsd_t2.F

nxtask calls fixed in icsd_t2
------------------------------------------------------------------------
r24007 | kowalski | 2013-04-10 16:03:36 -0700 (Wed, 10 Apr 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/src/tce/ccsd/icsd_t1.F

nxtask calls fixed in icsd_t1
------------------------------------------------------------------------
r24006 | d3y133 | 2013-04-10 15:25:40 -0700 (Wed, 10 Apr 2013) | 3 lines
Changed paths:
   M /branches/release-6-3-patches/QA/doqmtests.mpi

HvD: Added test cases for the new functionals in the nwpw code and 
the subgroups in the MRCC code.

------------------------------------------------------------------------
r24005 | d3y133 | 2013-04-10 15:21:19 -0700 (Wed, 10 Apr 2013) | 3 lines
Changed paths:
   M /branches/release-6-3-patches/QA/tests/tce_mrcc_bwcc_subgroups/tce_mrcc_bwcc_subgroups.nw

HvD: Now we have 2 processors per subgroup. That way this test can run on 4
or 8 cores.

------------------------------------------------------------------------
r24004 | d3y133 | 2013-04-10 15:16:15 -0700 (Wed, 10 Apr 2013) | 3 lines
Changed paths:
   M /branches/release-6-3-patches/QA/tests/tce_mrcc_bwcc_subgroups/tce_mrcc_bwcc_subgroups.nw
   M /branches/release-6-3-patches/QA/tests/tce_mrcc_bwcc_subgroups/tce_mrcc_bwcc_subgroups.out

HvD: Updated the subgroups test case such that we now really use
subgroups.

------------------------------------------------------------------------
r24003 | bhas990 | 2013-04-10 14:17:25 -0700 (Wed, 10 Apr 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/src/tce/mrcc/tce_mrcc_energy.F

changed subgroups to older style for now
------------------------------------------------------------------------
r24002 | bhas990 | 2013-04-10 12:15:35 -0700 (Wed, 10 Apr 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/src/tce/mrcc/GNUmakefile
   M /branches/release-6-3-patches/src/tce/mrcc/ccsd/GNUmakefile
   M /branches/release-6-3-patches/src/tce/mrcc/ccsd_sub/GNUmakefile
   M /branches/release-6-3-patches/src/tce/mrcc/tce_mrcc_input.F

roottooverlap and other minor changes
------------------------------------------------------------------------
r24001 | edo | 2013-04-10 11:48:10 -0700 (Wed, 10 Apr 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/src/64to32blas/ygeevx.F

int args fixes
------------------------------------------------------------------------
r24000 | edo | 2013-04-10 11:33:53 -0700 (Wed, 10 Apr 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/src/64to32blas/GNUmakefile
   A /branches/release-6-3-patches/src/64to32blas/ygeevx.F
   M /branches/release-6-3-patches/src/config/data.64_to_32
   A /branches/release-6-3-patches/src/lapack/double/dgeevx.f

added dgeevx
------------------------------------------------------------------------
r23999 | d3y133 | 2013-04-10 11:23:02 -0700 (Wed, 10 Apr 2013) | 2 lines
Changed paths:
   M /branches/release-6-3-patches/src/nwdft/scf_dft_cg/dft_roks_fock.F
   M /branches/release-6-3-patches/src/nwdft/scf_dft_cg/dft_uks_energy.F
   M /branches/release-6-3-patches/src/nwdft/scf_dft_cg/dft_uks_step_energy.F

HvD: Implemented separate evaluation of Bq-electron interaction.

------------------------------------------------------------------------
r23995 | d3y133 | 2013-04-09 11:01:02 -0700 (Tue, 09 Apr 2013) | 4 lines
Changed paths:
   M /branches/release-6-3-patches/QA/tests/tce_mrcc_bwcc/tce_mrcc_bwcc.nw
   M /branches/release-6-3-patches/QA/tests/tce_mrcc_bwcc/tce_mrcc_bwcc.out
   M /branches/release-6-3-patches/QA/tests/tce_mrcc_mkcc/tce_mrcc_mkcc.nw
   M /branches/release-6-3-patches/QA/tests/tce_mrcc_mkcc/tce_mrcc_mkcc.out

HvD: Updated the test cases to match the tests that Kiran used
throughout the development of the code. So we know that these
numbers are accurate to 10 decimal places.

------------------------------------------------------------------------
r23992 | d3y133 | 2013-04-08 17:51:52 -0700 (Mon, 08 Apr 2013) | 2 lines
Changed paths:
   M /branches/release-6-3-patches/QA/nwparse.pl

HvD: Added the extraction of the MRCC energies.

------------------------------------------------------------------------
r23990 | d3y133 | 2013-04-08 16:20:24 -0700 (Mon, 08 Apr 2013) | 2 lines
Changed paths:
   M /branches/release-6-3-patches/QA/doqmtests.mpi

HvD: Added a test case for CGMIN + DISP.

------------------------------------------------------------------------
r23988 | d3y133 | 2013-04-08 16:06:52 -0700 (Mon, 08 Apr 2013) | 3 lines
Changed paths:
   A /branches/release-6-3-patches/QA/tests/disp_dimer_ch4_cgmin
   A /branches/release-6-3-patches/QA/tests/disp_dimer_ch4_cgmin/disp_dimer_ch4_cgmin.nw
   A /branches/release-6-3-patches/QA/tests/disp_dimer_ch4_cgmin/disp_dimer_ch4_cgmin.out
   M /branches/release-6-3-patches/src/nwdft/scf_dft/dft_scf.F

HvD: Added a test case for the disp + cgmin combination. Also fixed a minor
issue correcting the addition of the dispersion correction.

------------------------------------------------------------------------
r23986 | bhas990 | 2013-04-08 14:58:01 -0700 (Mon, 08 Apr 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/src/tce/mrcc/tce_jacobi_sub_t1.F
   M /branches/release-6-3-patches/src/tce/mrcc/tce_mrcc_jacobi_t2.F
   M /branches/release-6-3-patches/src/tce/mrcc/tce_mrcc_tile.F

missing files from last commit
------------------------------------------------------------------------
r23985 | bhas990 | 2013-04-08 14:24:54 -0700 (Mon, 08 Apr 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/src/tce/mrcc/tce_jacobi_sub_t2.F
   M /branches/release-6-3-patches/src/tce/mrcc/tce_mrcc_energy.F
   M /branches/release-6-3-patches/src/tce/mrcc/tce_mrcc_jacobi_t1.F
   M /branches/release-6-3-patches/src/tce/tce_init.F
   M /branches/release-6-3-patches/src/tce/tce_input.F

mkccsd_ext to mkccsd and other minor changes
------------------------------------------------------------------------
r23984 | bhas990 | 2013-04-08 10:42:47 -0700 (Mon, 08 Apr 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/src/tce/mrcc/ccsd_t/tce_mrcc_ccsdpt.F
   M /branches/release-6-3-patches/src/tce/mrcc/ccsd_t/tce_mrcc_ccsdpt_subg.F
   M /branches/release-6-3-patches/src/tce/mrcc/tce_mrcc_create_cas1.F
   M /branches/release-6-3-patches/src/tce/mrcc/tce_mrcc_energy.F

minor changes
------------------------------------------------------------------------
r23981 | d3y133 | 2013-04-07 02:22:57 -0700 (Sun, 07 Apr 2013) | 2 lines
Changed paths:
   M /branches/release-6-3-patches/src/nwdft/scf_dft/dft_scf.F
   M /branches/release-6-3-patches/src/nwdft/scf_dft_cg/dft_cg_solve.F
   M /branches/release-6-3-patches/src/nwdft/scf_dft_cg/dft_roks_energy.F
   M /branches/release-6-3-patches/src/nwdft/scf_dft_cg/dft_roks_fock.F
   M /branches/release-6-3-patches/src/nwdft/scf_dft_cg/dft_roks_nr_solve.F
   M /branches/release-6-3-patches/src/nwdft/scf_dft_cg/dft_roks_step_energy.F
   M /branches/release-6-3-patches/src/nwdft/scf_dft_cg/dft_uks_energy.F
   M /branches/release-6-3-patches/src/nwdft/scf_dft_cg/dft_uks_nr_solve.F
   M /branches/release-6-3-patches/src/nwdft/scf_dft_cg/dft_uks_step_energy.F
   M /branches/release-6-3-patches/src/nwdft/xc/xc_vdw_main.F

HvD: Adding dispersion corrections to the cgmin solver.

------------------------------------------------------------------------
r23980 | d3y133 | 2013-04-07 02:21:54 -0700 (Sun, 07 Apr 2013) | 3 lines
Changed paths:
   M /branches/release-6-3-patches/src/nwdft/rt_tddft/input/rt_tddft_input.F
   M /branches/release-6-3-patches/src/nwdft/rt_tddft/input/rt_tddft_input_put_defaults.F

HvD: Some integer constants had values that were too large if the code
is compiled with 32-bit integers.

------------------------------------------------------------------------
r23976 | d3y133 | 2013-04-05 15:20:46 -0700 (Fri, 05 Apr 2013) | 3 lines
Changed paths:
   M /branches/release-6-3-patches/contrib/distro-tools/build_nwchem

HvD: Added detection of conflicting NWCHEM_MODULES and MRCC_METHODS selection.
This avoids struggling with builds that mysteriously fail to compile correctly.

------------------------------------------------------------------------
r23975 | d3y133 | 2013-04-05 00:02:43 -0700 (Fri, 05 Apr 2013) | 2 lines
Changed paths:
   M /branches/release-6-3-patches/QA/tests/tce_mrcc_mkcc/tce_mrcc_mkcc.nw
   M /branches/release-6-3-patches/QA/tests/tce_mrcc_mkcc/tce_mrcc_mkcc.out

HvD: MRCC test case for MkCC.

------------------------------------------------------------------------
r23974 | d3y133 | 2013-04-04 23:46:02 -0700 (Thu, 04 Apr 2013) | 2 lines
Changed paths:
   M /branches/release-6-3-patches/QA/tests/tce_mrcc_bwcc/tce_mrcc_bwcc.nw
   M /branches/release-6-3-patches/QA/tests/tce_mrcc_bwcc/tce_mrcc_bwcc.out

HvD: MRCC test case.

------------------------------------------------------------------------
r23973 | d3y133 | 2013-04-04 15:02:11 -0700 (Thu, 04 Apr 2013) | 4 lines
Changed paths:
   M /branches/release-6-3-patches/QA/tests/tce_cuda/tce_cuda.out

HvD: Output from an actual CUDA calculation. The previous output obviously
contained the same results but was not run with the CUDA code. This led to
slight variations in the output but nothing numerically significant.

------------------------------------------------------------------------
r23972 | edo | 2013-04-04 14:50:13 -0700 (Thu, 04 Apr 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/src/nwdft/lr_tddft/tddft_subspace.F

two ga_accs replaced by dgops
------------------------------------------------------------------------
r23969 | d3y133 | 2013-04-03 23:17:40 -0700 (Wed, 03 Apr 2013) | 3 lines
Changed paths:
   M /branches/release-6-3-patches/contrib/distro-tools/build_nwchem

HvD: Fixed a few tests on the CUDA variables. Now, if defined, the CUDA settings
are printed properly.

------------------------------------------------------------------------
r23968 | d3y133 | 2013-04-03 21:55:46 -0700 (Wed, 03 Apr 2013) | 3 lines
Changed paths:
   M /branches/release-6-3-patches/src/tools/get-tools

HvD: The anonymous account is rather restrictive in which GA branches can be
accessed. Therefore I am using the nwchem account again.

------------------------------------------------------------------------
r23965 | d3y133 | 2013-04-03 21:19:11 -0700 (Wed, 03 Apr 2013) | 3 lines
Changed paths:
   M /branches/release-6-3-patches/src/tools/get-tools

HvD: The script get-tools now uses the anonymous svn checkout facility
provided for the GA.

------------------------------------------------------------------------
r23963 | edo | 2013-04-03 18:19:20 -0700 (Wed, 03 Apr 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/src/NWints/deriv/hfdkei.F

brought back older version
------------------------------------------------------------------------
r23962 | edo | 2013-04-03 17:46:17 -0700 (Wed, 03 Apr 2013) | 1 line
Changed paths:
   D /branches/release-6-3-patches/src/NWints/deriv/hfdkei.f

fix for xlf 14
------------------------------------------------------------------------
r23961 | edo | 2013-04-03 17:45:23 -0700 (Wed, 03 Apr 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/src/NWints/deriv/GNUmakefile
   A /branches/release-6-3-patches/src/NWints/deriv/hfdkei.F

fix for xlf 14
------------------------------------------------------------------------
r23960 | niri | 2013-04-03 16:38:06 -0700 (Wed, 03 Apr 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/QA/tests/co_core/co_core.out

updated baseline. format changes
------------------------------------------------------------------------
r23958 | d3y133 | 2013-04-03 15:51:29 -0700 (Wed, 03 Apr 2013) | 2 lines
Changed paths:
   M /branches/release-6-3-patches/QA/tests/tce_cuda/tce_cuda.nw
   M /branches/release-6-3-patches/QA/tests/tce_cuda/tce_cuda.out

HvD: Added CUDA test case.

------------------------------------------------------------------------
r23957 | d3y133 | 2013-04-03 15:47:24 -0700 (Wed, 03 Apr 2013) | 2 lines
Changed paths:
   M /branches/release-6-3-patches/contrib/distro-tools/build_nwchem

HvD: Polishing up the detection of the CUDA stuff.

------------------------------------------------------------------------
r23955 | d3y133 | 2013-04-03 13:59:13 -0700 (Wed, 03 Apr 2013) | 2 lines
Changed paths:
   M /branches/release-6-3-patches/src/tce/mrcc/tce_mrcc_c2_offset.F
   M /branches/release-6-3-patches/src/tce/mrcc/tce_mrcc_heff.F

HvD: Keeping compilers happy about the initialization of variables.

------------------------------------------------------------------------
r23954 | d3y133 | 2013-04-03 12:40:09 -0700 (Wed, 03 Apr 2013) | 2 lines
Changed paths:
   M /branches/release-6-3-patches/contrib/distro-tools/build_nwchem

HvD: Added some cuda detection stuff.

------------------------------------------------------------------------
r23950 | d3y133 | 2013-04-02 12:27:24 -0700 (Tue, 02 Apr 2013) | 3 lines
Changed paths:
   M /branches/release-6-3-patches/contrib/validate/validate

HvD: Added some more print statements so one can see if the validation has
finished or not, and if not where you are.

------------------------------------------------------------------------
r23946 | edo | 2013-04-01 17:12:47 -0700 (Mon, 01 Apr 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/src/nwdft/rt_tddft/headers/rt_tddft.fh
   M /branches/release-6-3-patches/src/nwdft/rt_tddft/init/rt_tddft_init_geoms.F
   M /branches/release-6-3-patches/src/nwdft/rt_tddft/rt_tddft.F

fixes for xlf
------------------------------------------------------------------------
r23944 | edo | 2013-04-01 14:53:39 -0700 (Mon, 01 Apr 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/src/tools/GNUmakefile

added ARMCI_NETWORK=ARMCI for external libarmci.a
------------------------------------------------------------------------
r23943 | d3y133 | 2013-04-01 14:25:15 -0700 (Mon, 01 Apr 2013) | 2 lines
Changed paths:
   A /branches/release-6-3-patches/QA/tests/nwxc_pspw_new_1ar
   A /branches/release-6-3-patches/QA/tests/nwxc_pspw_new_1ar/nwxc_pspw_new_1ar.nw
   A /branches/release-6-3-patches/QA/tests/nwxc_pspw_new_1ar/nwxc_pspw_new_1ar.out
   A /branches/release-6-3-patches/QA/tests/nwxc_pspw_new_1he
   A /branches/release-6-3-patches/QA/tests/nwxc_pspw_new_1he/nwxc_pspw_new_1he.nw
   A /branches/release-6-3-patches/QA/tests/nwxc_pspw_new_1he/nwxc_pspw_new_1he.out
   A /branches/release-6-3-patches/QA/tests/nwxc_pspw_new_1kr
   A /branches/release-6-3-patches/QA/tests/nwxc_pspw_new_1kr/nwxc_pspw_new_1kr.nw
   A /branches/release-6-3-patches/QA/tests/nwxc_pspw_new_1kr/nwxc_pspw_new_1kr.out
   A /branches/release-6-3-patches/QA/tests/nwxc_pspw_new_1ne
   A /branches/release-6-3-patches/QA/tests/nwxc_pspw_new_1ne/nwxc_pspw_new_1ne.nw
   A /branches/release-6-3-patches/QA/tests/nwxc_pspw_new_1ne/nwxc_pspw_new_1ne.out
   A /branches/release-6-3-patches/QA/tests/nwxc_pspw_new_1xe
   A /branches/release-6-3-patches/QA/tests/nwxc_pspw_new_1xe/nwxc_pspw_new_1xe.nw
   A /branches/release-6-3-patches/QA/tests/nwxc_pspw_new_1xe/nwxc_pspw_new_1xe.out
   A /branches/release-6-3-patches/QA/tests/nwxc_pspw_new_3he
   A /branches/release-6-3-patches/QA/tests/nwxc_pspw_new_3he/nwxc_pspw_new_3he.nw
   A /branches/release-6-3-patches/QA/tests/nwxc_pspw_new_3he/nwxc_pspw_new_3he.out
   A /branches/release-6-3-patches/QA/tests/nwxc_pspw_new_4as
   A /branches/release-6-3-patches/QA/tests/nwxc_pspw_new_4as/nwxc_pspw_new_4as.nw
   A /branches/release-6-3-patches/QA/tests/nwxc_pspw_new_4as/nwxc_pspw_new_4as.out
   A /branches/release-6-3-patches/QA/tests/nwxc_pspw_new_4n
   A /branches/release-6-3-patches/QA/tests/nwxc_pspw_new_4n/nwxc_pspw_new_4n.nw
   A /branches/release-6-3-patches/QA/tests/nwxc_pspw_new_4n/nwxc_pspw_new_4n.out
   A /branches/release-6-3-patches/QA/tests/nwxc_pspw_new_4p
   A /branches/release-6-3-patches/QA/tests/nwxc_pspw_new_4p/nwxc_pspw_new_4p.nw
   A /branches/release-6-3-patches/QA/tests/nwxc_pspw_new_4p/nwxc_pspw_new_4p.out
   A /branches/release-6-3-patches/QA/tests/nwxc_pspw_new_4sb
   A /branches/release-6-3-patches/QA/tests/nwxc_pspw_new_4sb/nwxc_pspw_new_4sb.nw
   A /branches/release-6-3-patches/QA/tests/nwxc_pspw_new_4sb/nwxc_pspw_new_4sb.out

HvD: PSPW test cases using the new implementation of the density functionals.

------------------------------------------------------------------------
r23942 | niri | 2013-04-01 12:39:24 -0700 (Mon, 01 Apr 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/QA/doqmtests.mpi

updated script
------------------------------------------------------------------------
r23938 | niri | 2013-03-30 11:47:30 -0700 (Sat, 30 Mar 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/src/nwdft/lr_tddft/tddft_analysis.F

fixed format to accomodate larger numbers
------------------------------------------------------------------------
r23935 | edo | 2013-03-29 17:31:53 -0700 (Fri, 29 Mar 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/src/tools/GNUmakefile

ARMCI_NETWORK=MPI-TS becomes the default
------------------------------------------------------------------------
r23933 | edo | 2013-03-29 17:28:01 -0700 (Fri, 29 Mar 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/src/nwpw/pspw/lcao/lcao_new_dn.F
   M /branches/release-6-3-patches/src/nwpw/pspw/lcao/lcao_write_psi.F

added nasty ga_sync to get ARMCI_NETWORK=MPI-TS to work when GA and MPI are working at the same time
------------------------------------------------------------------------
r23931 | edo | 2013-03-29 17:24:30 -0700 (Fri, 29 Mar 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/src/nwpw/pspw/cpsd/cpmdv5.F
   M /branches/release-6-3-patches/src/nwpw/pspw/lib/exchange-correlation/hsepbe.F

fpe fixes uncovered by Intel 2013
------------------------------------------------------------------------
r23929 | edo | 2013-03-29 17:22:52 -0700 (Fri, 29 Mar 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/src/nwpw/pspw/lib/ke/ke.F

Intel 2013 vect. fixes
------------------------------------------------------------------------
r23927 | edo | 2013-03-29 17:21:12 -0700 (Fri, 29 Mar 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/src/nwpw/nwpwlib/D3dB/D3dB-new.F
   M /branches/release-6-3-patches/src/nwpw/nwpwlib/ewald/ewald.F

Intel 2013 vect. fixes
------------------------------------------------------------------------
r23924 | edo | 2013-03-29 16:44:19 -0700 (Fri, 29 Mar 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/src/nwdft/xc/hse08fx.F

fixed potential fpe
------------------------------------------------------------------------
r23923 | edo | 2013-03-29 16:43:51 -0700 (Fri, 29 Mar 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/QA/doqmtests.mpi

added h2o-hse
------------------------------------------------------------------------
r23921 | edo | 2013-03-29 10:13:43 -0700 (Fri, 29 Mar 2013) | 1 line
Changed paths:
   D /branches/release-6-3-patches/src/nwpw/pspw/lib/ewald

unused
------------------------------------------------------------------------
r23917 | edo | 2013-03-28 18:10:49 -0700 (Thu, 28 Mar 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/src/nwpw/nwpwlib/D3dB/D3dB-new.F

fix for Intel 2013 excessive vectoriz.
------------------------------------------------------------------------
r23915 | edo | 2013-03-28 17:09:54 -0700 (Thu, 28 Mar 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/src/util/nxtask.F

read&increment becomes the default for nxtask
------------------------------------------------------------------------
r23913 | d3y133 | 2013-03-28 17:00:34 -0700 (Thu, 28 Mar 2013) | 3 lines
Changed paths:
   M /branches/release-6-3-patches/contrib/distro-tools/build_nwchem

HvD: Incorporated the trick with NWCHEM_TOP and the RELEASE number into the
build script.

------------------------------------------------------------------------
r23911 | edo | 2013-03-28 16:22:01 -0700 (Thu, 28 Mar 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/src/nwdft/scf_dft/GNUmakefile

check scalapack objects in ga only if USE_SCALAPACK=y
------------------------------------------------------------------------
r23910 | edo | 2013-03-28 10:53:07 -0700 (Thu, 28 Mar 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/src/tools/GNUmakefile

MPI-TS available in ga-5-2
------------------------------------------------------------------------
r23904 | niri | 2013-03-27 12:17:45 -0700 (Wed, 27 Mar 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/src/util/ga_lkain_2cpl3_ext.F

fixes for the h2o-response
------------------------------------------------------------------------
r23902 | niri | 2013-03-27 10:53:47 -0700 (Wed, 27 Mar 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/QA/doqmtests.mpi

remove i2_zora_so test as the small differences are flagged by our script
------------------------------------------------------------------------
r23900 | kowalski | 2013-03-26 20:15:45 -0700 (Tue, 26 Mar 2013) | 1 line
Changed paths:
   A /branches/release-6-3-patches/QA/tests/tce_ccsd2_t_cl2o
   A /branches/release-6-3-patches/QA/tests/tce_ccsd2_t_cl2o/tce_ccsd2_t_cl2o.nw
   A /branches/release-6-3-patches/QA/tests/tce_ccsd2_t_cl2o/tce_ccsd2_t_cl2o.out

ccsd_2_t test has been added
------------------------------------------------------------------------
r23899 | kowalski | 2013-03-26 20:13:06 -0700 (Tue, 26 Mar 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/src/tce/ccsd_lambda.F

dipole moments no longer calculated in lambda-ccsd-t corrections
------------------------------------------------------------------------
r23898 | kowalski | 2013-03-26 20:11:45 -0700 (Tue, 26 Mar 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/src/tce/ccsd_t/ccsd2_t.F

number of nxtask calls has been reduced
------------------------------------------------------------------------
r23897 | kowalski | 2013-03-26 20:10:41 -0700 (Tue, 26 Mar 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/src/tce/ccsd_t/ccsd2_t_left.F

ccsd2_t implementation has been intorbed
------------------------------------------------------------------------
r23895 | edo | 2013-03-26 18:14:52 -0700 (Tue, 26 Mar 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/src/nwdft/grid/grid_file.F
   M /branches/release-6-3-patches/src/nwdft/scf_dft_cg/dft_cg_solve.F

fix for atom case and cg
------------------------------------------------------------------------
r23893 | edo | 2013-03-26 18:10:38 -0700 (Tue, 26 Mar 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/src/vib/vib_wrtfreq.F

 fix for FPEs
------------------------------------------------------------------------
r23889 | niri | 2013-03-26 16:08:03 -0700 (Tue, 26 Mar 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/src/nwdft/scf_dft/dft_main0d.F

turn off grid nodisk, if requested, with zora
------------------------------------------------------------------------
r23882 | niri | 2013-03-22 11:47:49 -0700 (Fri, 22 Mar 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/src/nwdft/lr_tddft/tddft_analysis.F

clear g_smat memory in tddft_analysis.F
------------------------------------------------------------------------
r23875 | d3y133 | 2013-03-21 15:21:12 -0700 (Thu, 21 Mar 2013) | 2 lines
Changed paths:
   M /branches/release-6-3-patches/src/util/util_legal.F

HvD: Kiran prefers his name to be spelled with a hyphen.

------------------------------------------------------------------------
r23874 | bhas990 | 2013-03-21 14:19:50 -0700 (Thu, 21 Mar 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/src/tce/mrcc/tce_mrcc_energy.F

tce mrcc isubsize update
------------------------------------------------------------------------
r23873 | d3y133 | 2013-03-21 13:25:58 -0700 (Thu, 21 Mar 2013) | 2 lines
Changed paths:
   M /branches/release-6-3-patches/QA/tests/cosmo_h2o_dft/cosmo_h2o_dft.out

HvD: Previously missed out default COSMO rsolv 0.5 updates.

------------------------------------------------------------------------
r23872 | bhas990 | 2013-03-21 11:06:25 -0700 (Thu, 21 Mar 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/src/tce/mrcc/pgcreatefile.F
   M /branches/release-6-3-patches/src/tce/mrcc/tce_mrcc_energy.F

tce mrcc removed isubsize from input and other minor changes
------------------------------------------------------------------------
r23870 | d3y133 | 2013-03-20 22:07:51 -0700 (Wed, 20 Mar 2013) | 3 lines
Changed paths:
   M /branches/release-6-3-patches/contrib/distro-tools/build_nwchem

HvD: Apparently with GA-5-2 ARMCI_NETWORK should be set to DMAPP for Cray 
machines with a GEMINI switch, according to Abhinav.

------------------------------------------------------------------------
r23869 | edo | 2013-03-20 17:27:56 -0700 (Wed, 20 Mar 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/src/tools/GNUmakefile

added DMAPP ARMCI_NETWORK for Gemini and Aries Cray networks
------------------------------------------------------------------------
r23868 | niri | 2013-03-20 15:34:06 -0700 (Wed, 20 Mar 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/QA/tests/sif_sodft/sif_sodft.out

updated baseline
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r23867 | niri | 2013-03-20 15:24:39 -0700 (Wed, 20 Mar 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/QA/tests/h2o2-prop-notrans/h2o2-prop-notrans.nw
   M /branches/release-6-3-patches/QA/tests/h2o2-prop-notrans/h2o2-prop-notrans.out

updated baselines
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r23866 | niri | 2013-03-20 15:22:08 -0700 (Wed, 20 Mar 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/QA/tests/ch3f_trans_cam_nmr/ch3f_trans_cam_nmr.out

updated baselines
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r23865 | niri | 2013-03-20 15:19:03 -0700 (Wed, 20 Mar 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/QA/tests/ch3f_notrans_cosmo/ch3f_notrans_cosmo.out

updated baseline
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r23864 | niri | 2013-03-20 15:08:43 -0700 (Wed, 20 Mar 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/QA/tests/ch3f_trans_cosmo/ch3f_trans_cosmo.out

updated baseline
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r23863 | niri | 2013-03-20 15:04:46 -0700 (Wed, 20 Mar 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/QA/tests/5h2o_core/5h2o_core.out

updated baseline
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r23862 | d3y133 | 2013-03-20 14:44:21 -0700 (Wed, 20 Mar 2013) | 4 lines
Changed paths:
   M /branches/release-6-3-patches/src/config/makefile.h

HvD: In GA-5-2 the ARMCI library has been separated from the GA library
so that alternative ARMCI implementations can be linked. To accomodate
this we now need to specify -lga and -larmci in the CORE_LIBS.

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r23861 | d3y133 | 2013-03-20 13:28:23 -0700 (Wed, 20 Mar 2013) | 3 lines
Changed paths:
   M /branches/release-6-3-patches/src/tools/GNUmakefile

HvD: Added the GA configure flag to get the MPI with progress rank
implementation of ARMCI.

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r23859 | edo | 2013-03-20 12:01:35 -0700 (Wed, 20 Mar 2013) | 1 line
Changed paths:
   M /branches/release-6-3-patches/src/tools/GNUmakefile
   M /branches/release-6-3-patches/src/tools/get-tools

ga 5-2 becomes the ga we use
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r23858 | d3y133 | 2013-03-20 12:00:28 -0700 (Wed, 20 Mar 2013) | 3 lines
Changed paths:
   M /branches/release-6-3-patches/QA/doqmtests.mpi

HvD: Added test cases for the new DFT functional implementations in
the Plane Wave code.

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r23857 | d3y133 | 2013-03-20 11:58:43 -0700 (Wed, 20 Mar 2013) | 4 lines
Changed paths:
   M /branches/release-6-3-patches/QA/tests/cosmo_h2cco2/cosmo_h2cco2.out
   M /branches/release-6-3-patches/QA/tests/cosmo_h2cco2mg/cosmo_h2cco2mg.out
   M /branches/release-6-3-patches/QA/tests/cosmo_h2cco2mg_ecp/cosmo_h2cco2mg_ecp.out
   M /branches/release-6-3-patches/QA/tests/cosmo_h2cco2na/cosmo_h2cco2na.out
   M /branches/release-6-3-patches/QA/tests/cosmo_h3co/cosmo_h3co.out
   M /branches/release-6-3-patches/QA/tests/cosmo_h3co_ecp/cosmo_h3co_ecp.out
   M /branches/release-6-3-patches/src/property/cosmo.F

HvD: If COSMO is given incorrect keywords it will now abort and I 
have also updated the baselines in line with using rsolv 0.5 as the
default.

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r23854 | d3y133 | 2013-03-19 14:32:36 -0700 (Tue, 19 Mar 2013) | 3 lines
Changed paths:
   M /branches/release-6-3-patches/LICENSE.TXT

HvD: Updated the license text with the right version number and
copyright dates.

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r23853 | d3y133 | 2013-03-19 13:45:29 -0700 (Tue, 19 Mar 2013) | 2 lines
Changed paths:
   M /branches/release-6-3-patches/src/config/makefile.h
   M /branches/release-6-3-patches/src/nwchem.F

HvD: Updated the version number.

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r23851 | d3y133 | 2013-03-19 11:43:54 -0700 (Tue, 19 Mar 2013) | 2 lines
Changed paths:
   A /branches/release-6-3-patches/contrib/validate
   A /branches/release-6-3-patches/contrib/validate/get_tests.bash
   A /branches/release-6-3-patches/contrib/validate/validate

HvD: Added validation helper scripts.

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r23850 | d3y133 | 2013-03-19 11:37:29 -0700 (Tue, 19 Mar 2013) | 3 lines
Changed paths:
   M /branches/release-6-3-patches/src/property/cosmo.F

HvD: Adjusted the default rsolv setting from 0.0 to 0.5 as this
helps particularly to avoid singularities in geometry optimizations.

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r23847 | d3y133 | 2013-03-18 23:33:34 -0700 (Mon, 18 Mar 2013) | 5 lines
Changed paths:
   A /branches/release-6-3-patches (from /trunk:23846)

HvD: Creating the NWChem-6-3 release candidate. The main outstanding 
modification we are still expecting is the GA-5-2 release with which this
NWChem version will be released. Otherwise the bug hunting season is hereby
opened.

------------------------------------------------------------------------
