41ba1b44c9
Fix cg optimization.
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6162 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-01-14 14:27:40 +00:00
5a85e17b48
updates for job bundling, qmcpack input file (sposet_builder, preserve input order), jellium physical system, and a fix for general tiling and k-points
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6161 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-01-13 21:04:58 +00:00
f5ffcab86f
update HEG for sposet_builder compatibility
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6160 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-01-13 20:55:24 +00:00
c239ef67bb
change adios trace file names
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6159 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-01-13 19:52:55 +00:00
7d4948c0bb
Add determinant attributes to utilize sposet and group in addition to the existing one.
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- id = name of the determinant
- sposet = name of the sposet associated with the determinant
- group = electron group name, u or d
Deprecated attributes
- spin : replaced by group
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6158 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-01-13 18:39:43 +00:00
d5dbf191da
change adios file name
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6157 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-01-13 18:37:14 +00:00
681179a31c
change adios file name
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6156 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-01-13 18:36:47 +00:00
bb2ef1c721
change file name
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6155 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-01-13 18:36:22 +00:00
c1d54c18ba
fix checkpoint verification
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6154 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-01-09 17:38:15 +00:00
e05b31387e
fix checkpoint
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6153 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-01-09 17:24:34 +00:00
130ee2a7fa
fix checkpoint
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6152 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-01-09 17:24:06 +00:00
8bc5f117ef
fix format
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6151 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-01-08 17:55:10 +00:00
c733b76b49
fix format
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6150 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-01-08 17:54:57 +00:00
3ffcb3c061
fix link error
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6149 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-01-08 17:53:21 +00:00
56daec9372
upgrade to adios 1.6
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6148 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-01-08 17:51:48 +00:00
52707086b7
upgrade w/ adios 1.6 on Sith
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6146 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-01-07 21:08:42 +00:00
ca3b88bfca
upgrade w/ adios 1.6
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6145 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-01-07 21:08:05 +00:00
4680620f8b
Change due to the update in adios from 1.5 to 1.6
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6144 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-01-07 18:19:13 +00:00
d9defdd509
update adios to 1.6 on psi
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6143 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-01-07 18:13:16 +00:00
c994dffb93
Fix the step overwrite.
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6142 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-01-07 15:22:11 +00:00
11f7411e72
htf: use 4 digits for filenames
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6138 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-01-06 14:34:05 +00:00
8b05f8e751
new tool (htf) to transfer files to hpss
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6137 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-01-03 18:40:59 +00:00
47afdb2749
kpoint folding for arbitrary tile matrices
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6136 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2013-12-19 20:52:40 +00:00
50fd3ef6b7
opium specialization
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6135 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2013-12-19 17:53:52 +00:00
d5851e25c8
class skeletons for gamess and opium
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6134 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2013-12-19 17:44:05 +00:00
db80988cdf
Change MACRO for consistency
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6133 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2013-12-19 15:13:30 +00:00
0c423e4d18
cmake toolchain file for Psi GNU with ADIOS
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6132 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2013-12-18 15:06:41 +00:00
5847f344ad
Commit doxy files.
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6131 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2013-12-18 01:04:52 +00:00
9c7fb4d06f
Add dot files for UML and other diagrams.
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6130 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2013-12-18 00:57:53 +00:00
232f20c5ec
new toolchain file for psi gnu
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6129 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2013-12-17 22:19:00 +00:00
f0d9fdcd2f
Create bin/qmcpack.settings to record the build settings, e.g., compiler flags, system info etc.
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6128 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2013-12-17 20:00:01 +00:00
89d24b9f6e
Use the installed cmake file.
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6127 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2013-12-17 19:58:33 +00:00
4abf12196e
update for pp read, species, and tilematrix defaults
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6126 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2013-12-17 19:08:35 +00:00
8abeaea5bc
Fix adios_profile flags.
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6125 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2013-12-17 18:41:33 +00:00
00b8a3d3e1
Remove itself in the includes.
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6124 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2013-12-17 14:35:05 +00:00
fce5754158
Remove temporary tex files.
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6123 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2013-12-17 14:33:35 +00:00
60f4941630
Update dev dox.
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6122 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2013-12-16 20:28:43 +00:00
456d2adaeb
added Hubbard_J to pwscf_input
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6121 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2013-12-16 15:45:53 +00:00
924e867493
added check for JOB DONE in pw2qmcpack.py
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6120 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2013-12-16 14:41:17 +00:00
957bfc006e
change local variable from stack to heap
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6119 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2013-12-11 15:56:30 +00:00
701244fd67
Update tutorials.
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6118 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2013-12-11 13:49:07 +00:00
fede02337e
Add Luke's tutorial.
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6117 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2013-12-10 14:04:13 +00:00
14b7ce75f9
Update figures.
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6116 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2013-12-10 14:03:54 +00:00
3e012c08c7
Missing makefile.
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6115 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2013-12-10 02:46:57 +00:00
2b3b2203f3
Main doxygen configuration file and latex style file.
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6114 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2013-12-10 02:44:20 +00:00
ca6187c8bb
Update ug/dev/tutorials and Makefile.
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6113 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2013-12-10 02:40:39 +00:00
ce81ebc441
change xml label
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6112 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2013-12-09 16:24:16 +00:00
c42b8a737b
change xml
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6111 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2013-12-09 16:23:30 +00:00
b4677a74c0
Update dev.
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6110 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2013-12-08 18:07:31 +00:00
cc9eb17d3d
Configuration files, tag files and more.
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6109 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2013-12-08 14:09:09 +00:00
Jeongnim Kim