2d9bfd51f4
labs: update to dimer script for basics lab
...
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6904 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-05-16 18:39:10 +00:00
fd1818c6cc
Add a little bit of text about running QMCPACK.
...
Document the -debug command line option.
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6903 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-05-16 17:08:18 +00:00
90a3820da6
Silence ReportEngine output by default, except for errors and warnings.
...
The command line switch '-debug' can be used to enable it.
Also change the warning and error output to not use XML.
Structured output (XML) would be fine going to an auxilliary file, but not to stdout.
This change should not affect nexus.
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6901 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-05-16 16:01:41 +00:00
910a5569d4
deleted unexpected invisible char.
...
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6900 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-05-14 00:01:12 +00:00
7df6a4c5a2
update the plot scripts in lab1
...
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6899 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-05-13 23:30:18 +00:00
f863e9e30b
Parameters in scripts are adjusted to recent version of the NEXUS libraries.
...
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6898 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-05-13 18:15:47 +00:00
adeaaadd13
nexus: fix for querying optimization status of twist averaged runs
...
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6897 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-05-13 17:05:23 +00:00
2052ebdc45
labs: jobrun_vesta now works properly for pw, pw2qmcpack, and qmcpack
...
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6896 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-05-13 16:25:34 +00:00
a2cf384e5c
labs: original opt input file was somehow missed
...
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6894 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-05-13 13:30:43 +00:00
5c47711ce6
manual: partial update to basics lab
...
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6893 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-05-13 13:24:50 +00:00
60c3294a67
nexus: protect twist averaged runs from cusp correction check
...
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6891 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-05-12 17:10:34 +00:00
401895f1d0
Updating ctest script for billmp1
...
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6890 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-05-12 16:58:44 +00:00
46e26cc897
Temporary workaround for compile errors until some sode cleanup
...
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6889 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-05-12 16:54:53 +00:00
b75a4fa3a1
Fixing some compile errors for C++11
...
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6888 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-05-11 18:27:35 +00:00
9a14dbd335
Fixing bug with conj for scalar types when compiling wit c++11 support
...
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6887 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-05-11 16:52:08 +00:00
47c35d55f2
add example submission for pw.x and pw2qmcpack.x
...
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6886 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-05-10 15:44:32 +00:00
befffa17be
labs: general purpose submission script (jobrun_vesta)
...
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6885 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-05-10 15:43:16 +00:00
d49cb4944c
fixed a bug in LCOrbitalSetWithCorrection when using temporary LCOrbitalSet objects.
...
In LCOrbitalSet, algorithm "legacy" is renamed as "legacy_gemv" suggested by P.Kent.
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6884 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-05-09 23:18:59 +00:00
b6b6c1bfd8
manual: actually add molecules lab text
...
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6883 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-05-09 20:02:21 +00:00
0ba22a7a14
add spline SPO manual.
...
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6882 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-05-09 20:00:22 +00:00
20905e7318
manual: add extracted figures to qmc statistics lab
...
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6881 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-05-09 17:23:02 +00:00
3b88c005c7
recreate advanced molecules lab
...
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6880 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-05-09 16:29:26 +00:00
acb7fea85d
cut down file set for the labs (still large)
...
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6879 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-05-05 20:24:55 +00:00
06ab04e4b6
Converter tests are working, revert r6869 and r6864.
...
Remove the printing of the diagnostic information.
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6878 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-05-02 19:14:35 +00:00
bbec4f6bb3
LD_LIBRARY_PATH fix for oxygen scripts
...
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6873 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-04-27 17:13:55 +00:00
fe7c617cda
Add flux estimator method for CUDA.
...
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6871 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-04-26 22:23:04 +00:00
649b40512b
Module usage and PATH fixes to allow OpenMPI GCC to work
...
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6870 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-04-26 18:42:53 +00:00
0d16a51cd6
Try launching 'mpirun' for converter tests through the shell.
...
Another attempt to understand why the converter tests are failing
on oxygen. If there is setup for open mpi in the shell startup files,
this might make a difference.
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6869 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-04-26 17:01:37 +00:00
85220375ea
Optimize the molecular orbital calculation by using one BLAS3 call when coefficients are applied on the basis set.
...
Achieve 2X on large systems. Never slowdown on small systems.
The old code path is kept and can be access by
input sample: <coefficient size="57" id="updetC" algorithm="legacy">
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6868 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-04-25 22:51:54 +00:00
a0834ad342
nexus: block subsequent runs if qmcpack optimization fails
...
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6867 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-04-19 18:22:05 +00:00
a4c4391f36
Add input parameters for finite difference wavefunction checks.
...
The finite difference step size (delta) can be adjusted,
as can the relative tolerance used for the pass/fail decision.
Example:
<qmc method="wftest">
<delta>0.01</delta>
<tolerance>0.1</tolerance>
</qmc>
Especially for single precision splines, the delta may need to be lowered
from the default value (0.0001).
The relative error as a function of the step size is not output by default,
but can be enabled using the "delta_output" element.
Example:
<qmc method="wftest">
<delta_output>
<file>delta2.dat</file>
<particle_index>1</particle_index>
<gradient_index>0</gradient_index>
</delta_output>
</qmc>
The "file", "particle_index", and "gradient_index" parameters are all optional.
The default file name is "delta.dat", the default particle index is 0, and default
gradient component index is 0.
The graph is best visualized using a log-log scale.
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6866 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-04-19 17:31:41 +00:00
bacbbf6c10
Fix finite differences for sub-orbitals of complex wavefunctions.
...
Get the phase value from the correct place.
Also fix the relative error print out for the gradients.
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6865 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-04-18 22:37:38 +00:00
879117e533
Add some messages to help diagnose the converter failure in the nightly test.
...
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6864 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-04-18 21:22:43 +00:00
36596353af
jastrow manual update
...
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6861 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-04-14 12:35:43 +00:00
48d8bdad13
nexus: strictly prevent jastrow cutoffs from exceeding the simulation cell inscribing radius
...
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6857 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-04-07 21:34:38 +00:00
5d4535ca0e
Simple reminder of running, configuration
...
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6855 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-04-05 20:46:50 +00:00
fcc223c551
Label manual as a preview
...
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6854 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-04-04 18:32:07 +00:00
80609060c1
nexus: replace warning with error in generate_jastrow and correct the error trap
...
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6851 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-03-30 19:55:54 +00:00
bdc12fc954
Empty directory for downloads
...
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6850 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-03-30 18:56:17 +00:00
5ec2fae035
kepler-specific tuning and template-specializing one of the phase_factor_kernel CUDA kernels on the makeTwoCopies vector's contents (lighter version of prior to launching the vector is guaranteed to be all zeroes prior to launching on the device).
...
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6849 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-03-30 15:51:42 +00:00
32a6ccc4ae
nexus: when user provides unknown qmcpack keywords, exit instead of warn
...
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6848 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-03-24 14:53:50 +00:00
6855090624
Add flux estimator - missed previously.
...
This input file needs a complex build. The flux estimator fails,
but I'm not sure why.
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6847 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-03-23 19:53:53 +00:00
b73caddae9
enable init keyword for jastrow generation
...
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6846 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-03-22 16:43:58 +00:00
0858802a1b
Add flux estimator to list of check_scalars.py options.
...
This should finally enable the flux tests to run.
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6845 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-03-22 15:04:12 +00:00
c9bc41d097
Make check_scalars.py compatible with Python 2 and 3.
...
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6844 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-03-22 14:48:33 +00:00
cd67a8eefe
remove cmake3 from titan build script, gpu code now compiles successfully
...
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6843 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-03-21 16:37:00 +00:00
0ba44b83fe
update the path to libxml2 in BGQ toolchain.
...
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6842 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-03-20 13:22:29 +00:00
fb43f14e6f
Add flux estimator check to long-running tests.
...
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6841 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-03-18 03:57:02 +00:00
e5c712c604
The use of omp_get_thread_num should be a function call.
...
Fix a warning raised by clang.
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6840 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-03-16 17:23:51 +00:00
1f6514df15
Add the 'flux' estimator to the short tests.
...
The estimator compares the integral of the square of the gradient with
the Laplacian. It should be zero if the sampling is correct and
there are no discontinuities in the wavefunction.
It is defined in ConservedEnergy.h.
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6839 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-03-16 14:54:46 +00:00
Jaron Krogel