513b213a7e
more work on LCAO section
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6838 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-03-11 23:54:12 +00:00
2d38c23d79
cmake: fixed intel 16 update 2 deprecation warning
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discussed changes with P. R. Kent
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6836 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-03-09 23:49:26 +00:00
dc51f69309
nexus: add gofr "source", default Pressure
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6834 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-03-09 21:42:35 +00:00
653670a7f1
nexus: add CCSD(T) energy to energy component
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6833 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-03-09 21:42:07 +00:00
71ab1c07c4
Fixed PDF. Do not commit PDF if first page is broken, please
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6832 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-03-09 21:01:35 +00:00
8a4741c1f8
Fixing introduced bug...
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6815 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-03-08 01:19:26 +00:00
533ea838b2
Fixing introduced bug on PPconvert
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6814 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-03-05 02:04:04 +00:00
d18be3b579
Unintentional change to CMakelists.txt. Revert to prior version
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6813 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-03-05 00:45:31 +00:00
195a97ac07
Enable use of nonlocal pseudopotentials WITHOUT buffer during optimization
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6812 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-03-05 00:37:51 +00:00
492afa113c
Fix hang in converting charged systems.
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The set of lone charges (loneQ) is collected atom-by-atom.
In a positively charged system, not all of them will actually be present.
Change the while loop to terminate if all the electrons have been assigned.
Add a test case and a 30 second timeout to the converter tests.
(Failing example came from Paul Yang)
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6810 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-03-04 19:02:02 +00:00
d6a1a527ec
connect BGQ automated tests to CDash.
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6809 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-03-04 18:50:36 +00:00
c0506f4552
again..
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6808 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-03-03 21:44:42 +00:00
467c5ce88f
sorry for the break
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6807 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-03-03 21:43:57 +00:00
2d85019772
reverting to working version
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6806 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-03-03 21:35:13 +00:00
301ef366e7
Minor change: Finished the restart example (reused Norm's example) and added small details
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6805 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-03-03 20:01:23 +00:00
9a1f243eeb
Minor change: Finished the restart example (reused Norm's example) and added small details
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6804 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-03-03 19:59:41 +00:00
5593e3cfc8
Tweaks, typos in installation section
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6803 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-03-02 16:32:16 +00:00
2ed41ec26e
Fix complex build.
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6802 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-03-02 06:50:51 +00:00
80b3855075
Run wf test over set of walkers.
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Put failure output in separate file (wf_fail.dat) to keep the stdout cleaner.
Also test subcomponents of the wavefunction (to help pinpoint problems).
Still to do is to detect and adjust the delta and tolerance settings for
single precision splines.
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6801 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-03-01 21:11:37 +00:00
fd7d7c05f3
added file
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6800 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-03-01 19:46:44 +00:00
263ca35e0a
nexus: allow "isize" and "esize" for jastrow3, remove specializations on Taub
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6799 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-03-01 15:39:52 +00:00
fcf50b1de3
working on manual
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6798 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-02-29 23:33:45 +00:00
dbb5151c8e
manual: fix multiply defined label
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6797 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-02-29 14:55:33 +00:00
1b91456f8b
Start of Jastrow section
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6796 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-02-26 23:29:29 +00:00
82c6e7711b
Use Richardson extrapolation to compute finite difference derivatives.
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This lessens the dependence on the choice of delta, and should make it
more reliable to compare with the analytic derivative.
Remove the test using a sequence of delta values, as it is not needed.
Move a number of the routines related to finite differences to a separate class.
What did not seem to work:
- Using a higher order formula for the derivatives. It had lower error for large
delta, but ran into numerical problems sooner. The problem of choosing the
correct value for delta remained.
- Computing higher order derivatives to estimate the rough size of the error term
in the finite difference formula and to provide a guide for the right tolerance
for comparison. Unfortunately, these are even more sensitive to the right
choice of delta.
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6795 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-02-26 04:41:07 +00:00
5211fb8359
Split numerical derivative code into pieces.
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Create two separate functions - the first generates a set of points
at which to evaluate log psi. The second uses the evaluated points
to then compute the finite difference approximations.
The rationale is that it will be easier to reuse when comparing
derivatives for pieces of the wavefunction.
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6794 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-02-25 23:50:17 +00:00
a31ccf1ff1
correct the previous commit log. Recover the upf_pot support in ppconvert.
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6793 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-02-23 17:21:31 +00:00
eebece1275
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6792 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-02-23 17:18:18 +00:00
1e0143210d
Fix converter tests with MPI build.
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6791 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-02-22 20:01:53 +00:00
0fada64e34
nexus: fix interactive mode for supercomputers
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6790 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-02-19 20:58:13 +00:00
bb839d37af
Attempt to make 2-body bspline jastrow allow correlations of the type uu/dd/ud instead of only uu==dd/ud. Parameters for dd are somehow not updated in optimization, though they are used correctly in VMC.
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6789 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-02-18 22:00:27 +00:00
de203ec943
Add convert4qmc tests for GAMESS output.
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Run this subset with 'ctest -R converter'.
Some of these tests (Be_sto3g and C_sto3g) produce the 'L' primitive, which
is not yet handled, and the conversion is expected to fail.
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6788 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-02-18 18:43:14 +00:00
c910e8884e
manual: add dft section to basics lab
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6787 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-02-18 15:54:15 +00:00
ea770c5637
Return error in convert4qmc if primitive orbital component is not handled.
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In particular, the L type orbital from Gamess is not handled. Return an
error rather than silently generating an incorrect wavefunction file.
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6786 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-02-18 04:54:05 +00:00
8cbaa70d1f
Rollback change. Unloading libsci on eos causes CRAY_CPU_TARGET to be unset and even more warnings. NERSC does not work like this so there is an inconsistency with OLCF
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6785 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-02-17 21:14:24 +00:00
637be2735e
Module fix, should bypass libsci warnings on Cray builds with Intel compiler and MKL
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6784 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-02-17 20:56:07 +00:00
ef36671d7b
manual: add topics covered and directories/files sections to condensed matter lab
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6783 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-02-17 20:13:57 +00:00
82ae717af9
manual: comment out acknowledgements in labs, to include later at global manual level
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6782 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-02-17 16:49:03 +00:00
3522cf112d
manual: consistent use of listings for input, shaded for output and command line
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6781 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-02-17 16:47:00 +00:00
c1d04438aa
manual: attempt to tame listings. Text renders properly now, copy/paste from pdf still far from working.
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6780 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-02-17 16:29:05 +00:00
927bcc29b5
Fix executable name
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6779 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-02-17 02:50:52 +00:00
d0d0ff8590
manual: update environments and references to Nexus in the condensed matter lab
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6778 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-02-16 21:16:35 +00:00
a4e9f631db
manual: flatten section structure of statistics lab
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6777 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-02-16 21:04:57 +00:00
795fef6452
manual: flatten section structure of basics lab
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6776 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-02-16 20:44:59 +00:00
4a291a5e4f
manual: initial import of Lab 4: Condensed Matter
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6775 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-02-16 15:14:52 +00:00
c42c633770
manual: initial import of Lab 1: Monte Carlo Statistical Analysis (figures missing)
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6774 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-02-16 14:44:18 +00:00
030d9a653b
manual: shorten intro and pseudo sections of basics lab
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6773 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-02-15 21:37:42 +00:00
c5865c8471
manual: shorten intro and pseudo sections of basics lab
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6772 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-02-15 21:31:09 +00:00
d47bed9e9a
remove/hide some of the background sections in the basics lab. This information should be moved to or superseded by a new manual section dedicated to the mathematical formalism of QMC with additional notes about qmcpack implementation.
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6771 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-02-15 21:02:46 +00:00
2c0418d354
manual: input file overview moved from lab to just before discussion of simulationcell
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6770 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-02-15 19:47:45 +00:00
Miguel Morales