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ChangeLog
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------------------------------------------------------------------------
r272 | xavier | 2016-04-20 16:21:09 -0700 (Wed, 20 Apr 2016) | 2 lines
Removed some debugging output.
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r269 | xavier | 2016-04-12 21:14:14 -0700 (Tue, 12 Apr 2016) | 2 lines
Moved orbitals to a Spline object.
------------------------------------------------------------------------
r267 | xavier | 2016-04-12 20:47:55 -0700 (Tue, 12 Apr 2016) | 4 lines
* Renamed local_potential to local_potential_g_.
* Moved projectors to a Spline object.
------------------------------------------------------------------------
r266 | xavier | 2016-04-12 20:19:33 -0700 (Tue, 12 Apr 2016) | 5 lines
* Defined a class for splines.
* Renamed spline.h and spline.C to Spline.h and Spline.C.
* Use the Spline class for the local potential.
------------------------------------------------------------------------
r265 | xavier | 2016-04-12 20:18:26 -0700 (Tue, 12 Apr 2016) | 2 lines
Check for non-diagonal ONCV pseudos, that are not currently supported.
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r261 | xavier | 2016-04-11 22:50:22 -0700 (Mon, 11 Apr 2016) | 4 lines
* Corrected output.
* Added an assertion.
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r260 | xavier | 2016-04-11 22:47:50 -0700 (Mon, 11 Apr 2016) | 2 lines
Bugfix: correct calculation of indices.
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r259 | xavier | 2016-04-11 00:11:47 -0700 (Mon, 11 Apr 2016) | 3 lines
Use a separate array for the ONCV projectors.
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r258 | xavier | 2016-04-10 00:24:04 -0700 (Sun, 10 Apr 2016) | 2 lines
Bugfix: Fixed size of ONCV radial grid.
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r257 | xavier | 2016-04-10 00:00:55 -0700 (Sun, 10 Apr 2016) | 2 lines
Fixed initialization of ONCV projectors in Fourier space.
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r256 | xavier | 2016-04-09 23:04:11 -0700 (Sat, 09 Apr 2016) | 2 lines
ONCVs are always non-local.
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r255 | xavier | 2016-04-09 22:24:43 -0700 (Sat, 09 Apr 2016) | 4 lines
Connected the ONCV pseudos to the NonLocalPotential. The
implementation is in principle complete, but not tested.
------------------------------------------------------------------------
r254 | xavier | 2016-04-09 22:23:50 -0700 (Sat, 09 Apr 2016) | 4 lines
Do not hide the makedepend command, so it is easier to understand
errors.
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r253 | xavier | 2016-04-09 19:11:52 -0700 (Sat, 09 Apr 2016) | 3 lines
Added channels to the vnlg_ and vnlg_spl arrays.
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r252 | xavier | 2016-04-09 18:40:43 -0700 (Sat, 09 Apr 2016) | 3 lines
Use the vlnr_ array for all norm conserving pseudos.
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r251 | xavier | 2016-04-09 18:10:18 -0700 (Sat, 09 Apr 2016) | 2 lines
Added channels to the pseudopotential weights.
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r250 | xavier | 2016-04-08 18:39:09 -0700 (Fri, 08 Apr 2016) | 2 lines
A bit more of the ONCV implementation.
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r249 | xavier | 2016-04-03 22:41:57 -0700 (Sun, 03 Apr 2016) | 3 lines
More initialization of ONCV pseudos.
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r248 | xavier | 2016-04-03 22:14:20 -0700 (Sun, 03 Apr 2016) | 3 lines
Started to modify the Species initlization routine to handle ONCV
pseudos.
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r247 | xavier | 2016-04-03 11:29:25 -0700 (Sun, 03 Apr 2016) | 2 lines
Broadcast of ONCV components.
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r246 | xavier | 2016-04-03 09:59:26 -0700 (Sun, 03 Apr 2016) | 4 lines
* Rearranged all the ONCV-specific components of Species.
* Read the ONCV weights.
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r245 | xavier | 2016-04-02 19:22:09 -0700 (Sat, 02 Apr 2016) | 2 lines
Read the ONCV projectos and potential from the file.
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r244 | xavier | 2016-04-02 17:16:40 -0700 (Sat, 02 Apr 2016) | 2 lines
Started implementation of ONCV pseudos.
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r243 | xavier | 2016-04-02 13:51:01 -0700 (Sat, 02 Apr 2016) | 2 lines
Improved error handling.
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r242 | xavier | 2016-04-02 12:01:31 -0700 (Sat, 02 Apr 2016) | 4 lines
Non-linear core corrections are read using the same code for
norm-conserving and ultra-soft.
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r241 | xavier | 2016-04-02 11:53:08 -0700 (Sat, 02 Apr 2016) | 2 lines
Read of the nlcc using the method.
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r239 | xavier | 2016-04-02 09:32:38 -0700 (Sat, 02 Apr 2016) | 3 lines
Read radial functions using the new approach.
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r238 | xavier | 2016-04-02 08:54:04 -0700 (Sat, 02 Apr 2016) | 4 lines
* Implemented a method to read a sequence of values from a tag.
* Use this method to read the radial potential.
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r237 | xavier | 2016-04-01 22:32:17 -0700 (Fri, 01 Apr 2016) | 4 lines
* Function to read attributes.
* Converted more code to use XMLFile.
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r236 | xavier | 2016-04-01 19:20:04 -0700 (Fri, 01 Apr 2016) | 2 lines
Implemented the XMLFile class.
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r235 | xavier | 2016-04-01 09:28:56 -0700 (Fri, 01 Apr 2016) | 4 lines
* Moved the Tag class into the XMLFile class.
* Fixed a compilation issue.
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r232 | xavier | 2016-04-01 08:00:27 -0700 (Fri, 01 Apr 2016) | 3 lines
Moved the Tag class to a separate file.
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r231 | xavier | 2016-03-31 21:03:59 -0700 (Thu, 31 Mar 2016) | 4 lines
More simplification of the xml pseudopotential parsing using the Tag
object.
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r230 | xavier | 2016-03-31 20:36:32 -0700 (Thu, 31 Mar 2016) | 2 lines
Defined a class to help parsing the XML pseudopotential files.
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r228 | xavier | 2016-03-09 14:37:11 -0800 (Wed, 09 Mar 2016) | 4 lines
When qb receives the input file as argument, it stops with an error if
there is an invalid command.
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r226 | xavier | 2016-03-09 10:43:48 -0800 (Wed, 09 Mar 2016) | 4 lines
Now the qb executable honors the -c argument, that prints
configuration information (for the moment mpi).
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r223 | xavier | 2016-03-08 18:07:18 -0800 (Tue, 08 Mar 2016) | 4 lines
Added an iteration count as attribute to etotal_int, to make the
output more readable.
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r221 | xavier | 2016-03-04 16:20:25 -0800 (Fri, 04 Mar 2016) | 5 lines
- Initial implementation of the qbdiff utility, that compares two qbox
output files. For the moment only the number of iterations and the
total energy for each iteration is compared.
------------------------------------------------------------------------
r220 | xavier | 2016-03-03 15:40:04 -0800 (Thu, 03 Mar 2016) | 3 lines
Ignore failure to remove directory with `make clean`.
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r215 | draeger | 2016-03-02 15:19:19 -0800 (Wed, 02 Mar 2016) | 4 lines
Added error checking for currently-unsupported DFT+U case where hubbard l = llocal.
------------------------------------------------------------------------
r213 | xavier | 2016-03-02 14:00:39 -0800 (Wed, 02 Mar 2016) | 3 lines
Bugfix: corrected the inteface for Csys2blacs_handle.
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r211 | draeger | 2016-03-02 11:40:21 -0800 (Wed, 02 Mar 2016) | 4 lines
SVN permissions test.
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r210 | draeger | 2016-02-26 14:35:20 -0800 (Fri, 26 Feb 2016) | 4 lines
Bug fix in HubbardPotential.C (hubbard occupations only computed up to 32 atoms).
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r209 | draeger | 2016-02-26 14:10:12 -0800 (Fri, 26 Feb 2016) | 1 line
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r208 | draeger | 2016-02-26 14:09:16 -0800 (Fri, 26 Feb 2016) | 3 lines
Removed some debugging code and disabled some ultrasoft debugging print statements.
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r207 | draeger | 2015-06-18 08:50:02 -0700 (Thu, 18 Jun 2015) | 3 lines
Added Cray make files, used to build code on Cielito with both Cray and Intel compilers.
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r206 | draeger | 2015-05-26 13:06:21 -0700 (Tue, 26 May 2015) | 1 line
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r205 | draeger | 2015-05-26 13:06:02 -0700 (Tue, 26 May 2015) | 3 lines
Updated FourierTransform with latest code from Davis version 1.61.0, which includes support for FFTW3. Tested ESM code with water molecule and different FFT libraries and got identical results.
------------------------------------------------------------------------
r204 | draeger | 2015-05-22 16:02:41 -0700 (Fri, 22 May 2015) | 3 lines
Added constant-mu ESM code.
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r203 | draeger | 2015-05-22 15:01:10 -0700 (Fri, 22 May 2015) | 1 line
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r202 | draeger | 2015-04-10 10:30:41 -0700 (Fri, 10 Apr 2015) | 4 lines
Modified testMatrix to include transpose arguments.
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r200 | draeger | 2015-04-07 09:54:18 -0700 (Tue, 07 Apr 2015) | 4 lines
Replaced a few more norm() calls w. manual calculations to get better performance.
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r199 | draeger | 2015-04-01 09:58:56 -0700 (Wed, 01 Apr 2015) | 4 lines
Added summary_start/stop calls to limit MPI profiling to HPM region.
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r189 | draeger | 2015-02-26 16:41:23 -0800 (Thu, 26 Feb 2015) | 4 lines
Wrote test code to measure performance of row broadcasts (task mapping makes a BIG difference on BG/Q, as it turns out).
------------------------------------------------------------------------
r188 | draeger | 2015-02-26 16:40:43 -0800 (Thu, 26 Feb 2015) | 4 lines
Added BG/Q torus information to qb.C.
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r183 | draeger | 2014-10-08 14:24:11 -0700 (Wed, 08 Oct 2014) | 4 lines
Bug fix for ESM code, provided by Minoru Otani.
------------------------------------------------------------------------
r182 | draeger | 2014-09-10 15:27:06 -0700 (Wed, 10 Sep 2014) | 4 lines
Added extra calculations to sync up positions and velocities in MD save when savefreq variable used.
------------------------------------------------------------------------
r181 | draeger | 2014-08-27 13:04:05 -0700 (Wed, 27 Aug 2014) | 4 lines
Fixed bugs in ESM implementation.
------------------------------------------------------------------------
r180 | draeger | 2014-08-22 16:50:48 -0700 (Fri, 22 Aug 2014) | 4 lines
Fixed bug in SavedenCmd.C, where every task was trying to open the file. This caused a hang on vulcan.
------------------------------------------------------------------------
r179 | draeger | 2014-08-07 15:07:21 -0700 (Thu, 07 Aug 2014) | 4 lines
Added Minoru Otani's ESM implementation to qb@ll, already tested in Davis Qbox 1.60.0.
------------------------------------------------------------------------
r178 | draeger | 2014-05-21 14:24:07 -0700 (Wed, 21 May 2014) | 4 lines
Fixed bug in Wavefunction.diag where eigenvalues were not being correctly updated in SlaterDet when kpoint = gamma.
------------------------------------------------------------------------
r174 | draeger | 2014-04-24 14:34:42 -0700 (Thu, 24 Apr 2014) | 4 lines
Modified save -casino to improve performance when many k-points are used.
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r173 | draeger | 2014-04-23 11:09:26 -0700 (Wed, 23 Apr 2014) | 4 lines
Avoid allocating dtwnl arrays when stress variable not defined.
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r172 | draeger | 2014-04-15 17:37:15 -0700 (Tue, 15 Apr 2014) | 4 lines
Bug fix to square context copy code when nkpts > 1.
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r171 | draeger | 2014-04-15 15:47:58 -0700 (Tue, 15 Apr 2014) | 4 lines
Added code to copy square matrix data in place to a square context containing only the processes in the upper square of the rectangular process grid, to speed up Cholesky decomposition and eigensolve for large, very rectangular contexts. Not extensively tested, but so far works in all tests and can produce a significant speedup.
------------------------------------------------------------------------
r170 | draeger | 2014-03-28 16:37:14 -0700 (Fri, 28 Mar 2014) | 4 lines
Added reset_vcm command to qb.C (it was in src directory, just not added within code) and updated qbLink.C to have same variables and commands as qb.C.
------------------------------------------------------------------------
r169 | draeger | 2014-03-22 15:38:52 -0700 (Sat, 22 Mar 2014) | 4 lines
Bug fix in NetCharge -- don't update_occ until SlaterDets are created.
------------------------------------------------------------------------
r168 | draeger | 2014-03-21 11:16:39 -0700 (Fri, 21 Mar 2014) | 4 lines
Enabled net_charge variable.
------------------------------------------------------------------------
r167 | draeger | 2014-03-21 11:14:36 -0700 (Fri, 21 Mar 2014) | 4 lines
Added option to copy data in place to separate square contexts to speed up square matrix operations (eigensolve and Cholesky decomposition). Currently disabled.
------------------------------------------------------------------------
r166 | draeger | 2014-03-17 09:48:49 -0700 (Mon, 17 Mar 2014) | 4 lines
Bug fix: removed extra argument from runtime() in ParallelOptimizer.C.
------------------------------------------------------------------------
r165 | draeger | 2014-03-17 09:45:21 -0700 (Mon, 17 Mar 2014) | 4 lines
Removed context reshaping option. Instead, we'll do an in-place copy from rectangular context to square context.
------------------------------------------------------------------------
r158 | draeger1 | 2014-01-16 13:59:17 -0800 (Thu, 16 Jan 2014) | 4 lines
Added dj3 term to NonLocalPotential.C, allowing users to use semilocal potentials with nonlocal l=3 channels.
------------------------------------------------------------------------
r156 | draeger1 | 2013-12-20 11:37:48 -0800 (Fri, 20 Dec 2013) | 4 lines
Fixed bug with load -states when checkpoint files are not found and nstloc = 0 on some tasks.
------------------------------------------------------------------------
r153 | draeger1 | 2013-12-02 13:13:35 -0800 (Mon, 02 Dec 2013) | 4 lines
Added missing WfExtrap.h file to repo. WfExtrap.h adds variable to choose wf extrapolation method for MD.
------------------------------------------------------------------------
r152 | draeger1 | 2013-12-02 13:05:54 -0800 (Mon, 02 Dec 2013) | 4 lines
Added xml .mk for vulcan.
------------------------------------------------------------------------
r149 | draeger1 | 2013-11-05 10:37:53 -0800 (Tue, 05 Nov 2013) | 4 lines
Fixed bug in load -states when loading states into block-cyclic distribution (e.g. set with matrix_loc or pblock variables).
------------------------------------------------------------------------
r148 | draeger1 | 2013-11-04 12:52:11 -0800 (Mon, 04 Nov 2013) | 4 lines
Fixed bug where wf_extrap value of ASP was not picked up by BOSampleStepper.
------------------------------------------------------------------------
r147 | draeger1 | 2013-10-31 10:39:08 -0700 (Thu, 31 Oct 2013) | 4 lines
Updated savesys command to print out lock commands for locked atoms.
------------------------------------------------------------------------
r146 | draeger1 | 2013-10-23 11:05:36 -0700 (Wed, 23 Oct 2013) | 4 lines
Updated promote_occ command to allow optional argument to set spin channels independently. If nspin > 1 and no additional spin argument is provided, promote_occ will promote both spin channels.
------------------------------------------------------------------------
r145 | draeger1 | 2013-10-22 16:47:52 -0700 (Tue, 22 Oct 2013) | 4 lines
Added scf_ef timer to BOSampleStepper to capture more complete timing profile of work within scfloop.
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r144 | draeger1 | 2013-09-27 11:47:19 -0700 (Fri, 27 Sep 2013) | 4 lines
Added savewffreq variable to save all/one state every X MD iterations.
------------------------------------------------------------------------
r143 | draeger1 | 2013-09-18 10:59:17 -0700 (Wed, 18 Sep 2013) | 4 lines
Added second argument to savedenfreq to allow user to specify base filename and path for density snapshots.
------------------------------------------------------------------------
r142 | draeger1 | 2013-08-29 12:06:38 -0700 (Thu, 29 Aug 2013) | 4 lines
Fixed bug in EmpiricalPotentialCmd where arguments were being passed to EmpiricalPotential in wrong order.
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r141 | draeger1 | 2013-08-28 13:20:52 -0700 (Wed, 28 Aug 2013) | 4 lines
Added support for atoms_dyn IMPULSIVE (constant velocities) with BOSampleStepper.
------------------------------------------------------------------------
r140 | draeger1 | 2013-08-26 15:05:04 -0700 (Mon, 26 Aug 2013) | 4 lines
Added if statements to avoid hangs/crashes with very large nrowmax values, where the number of G-vectors in the basis is on the order of nrowmax. Fixed paropt command, tested successfully with mgo480 and 8k-32k MPI tasks on vulcan.
------------------------------------------------------------------------
r139 | draeger1 | 2013-08-23 17:09:49 -0700 (Fri, 23 Aug 2013) | 4 lines
Implemented nspin > 1 for save -casino.
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r138 | draeger1 | 2013-08-23 12:22:07 -0700 (Fri, 23 Aug 2013) | 4 lines
Updated HPC_BENCHMARK readme file to give more explicit details for CORAL and Trinity benchmarks.
------------------------------------------------------------------------
r137 | draeger1 | 2013-08-21 10:15:29 -0700 (Wed, 21 Aug 2013) | 4 lines
Added barriers after Alltoallv calls in FourierTransform to prevent them from causing performance bottleneck for some grids and nrowmax values.
------------------------------------------------------------------------
r136 | draeger1 | 2013-08-20 10:11:12 -0700 (Tue, 20 Aug 2013) | 4 lines
After extensive testing, reimplemented change to col_ctxt creation: it should just reduce memory costs associated with creating new BLACS contexts repeatedly vs. simply passing references.
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r135 | draeger1 | 2013-07-30 11:26:39 -0700 (Tue, 30 Jul 2013) | 4 lines
Fixed bug in saveesp command.
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r134 | draeger1 | 2013-07-29 13:15:31 -0700 (Mon, 29 Jul 2013) | 4 lines
Updated saveesp command to include VMD, molmol and gopenmol support and added extra if block for all save commands to avoid calling dsend and isend on data from tasks where np012loc == 0.
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r133 | draeger1 | 2013-07-24 11:38:03 -0700 (Wed, 24 Jul 2013) | 4 lines
Bug fix in r128 didn't actually fix the underlying bug, which was the nlcc density not being broadcast to other tasks by SpeciesReader for norm-conserving pseudopotentials. Fixed in this revision.
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r132 | draeger1 | 2013-07-23 10:30:13 -0700 (Tue, 23 Jul 2013) | 4 lines
Added wf_extrapolation variable to let user choose extrapolation method during MD (allowed values: ASP, NTC, SIMPLE, OFF).
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r131 | draeger1 | 2013-07-17 11:42:30 -0700 (Wed, 17 Jul 2013) | 4 lines
Fixed bug where ultrasoft runs with a single atom of a given species can crash when nrowmax != npes.
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r130 | draeger1 | 2013-07-17 11:29:25 -0700 (Wed, 17 Jul 2013) | 4 lines
Don't initialize hamil_wf unless ctrl.tddft_involved is true, causes crash with ultrasoft.
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r129 | draeger1 | 2013-07-16 12:29:05 -0700 (Tue, 16 Jul 2013) | 4 lines
Fixed bug in SpeciesReader where potentials whose local channel did not have a radial_function defined and where lloc < lmax were trying to skip ahead to the next radial_function and then crashing the loop.
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r128 | draeger1 | 2013-07-16 10:50:52 -0700 (Tue, 16 Jul 2013) | 4 lines
Rolled back col_ctxt change from r125 after user reported hang / anomalous results.
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r127 | draeger1 | 2013-07-15 14:07:01 -0700 (Mon, 15 Jul 2013) | 4 lines
Added set_velocity command.
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r126 | draeger1 | 2013-07-15 12:28:33 -0700 (Mon, 15 Jul 2013) | 4 lines
Fixed randomize_vel command to actually rescale the velocities to the target temperature.
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r125 | draeger1 | 2013-07-15 09:20:09 -0700 (Mon, 15 Jul 2013) | 4 lines
Added parsing for non-linear core corrections with norm-conserving pseudopotentials to SpeciesReader.C.
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r124 | draeger1 | 2013-07-12 17:17:11 -0700 (Fri, 12 Jul 2013) | 4 lines
Modified Wavefunction(const& Wavefunction) constructor so that new subcommunicators were not being created for single-column contexts each and every time it was called, instead calling the Context(const& Context) constructor. This should fix the "Out of communicators" error on BG/Q when npcol > 128.
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r123 | draeger1 | 2013-07-12 12:16:07 -0700 (Fri, 12 Jul 2013) | 4 lines
Fixed bug where mixed charge density was not loaded from checkpoint or between run statements.
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r122 | draeger1 | 2013-07-10 11:06:42 -0700 (Wed, 10 Jul 2013) | 4 lines
Added counter to Timer.h so total number of calls is printed along with timing.
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r121 | draeger1 | 2013-07-09 20:18:32 -0700 (Tue, 09 Jul 2013) | 4 lines
Fixed occasional hang bug when timings are printed, caused by NonLocalPotential having a tmap start/stop call inside an if (nstloc > 0) block for systems where nst/nb < npcol-1.
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r120 | draeger1 | 2013-07-05 18:24:10 -0700 (Fri, 05 Jul 2013) | 4 lines
Casino output bug fixes.
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r119 | draeger1 | 2013-07-03 13:13:51 -0700 (Wed, 03 Jul 2013) | 4 lines
Minor tweak to Makefile.
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r118 | draeger1 | 2013-07-03 12:41:16 -0700 (Wed, 03 Jul 2013) | 4 lines
Bug fix: load -xml was resizing wavefunction with nrowmax=npes to test parallel k-point and spin checkpointing. Removed this to deal with crashes on BG/Q, though that problem still needs to be solved.
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r117 | draeger1 | 2013-07-03 10:40:24 -0700 (Wed, 03 Jul 2013) | 3 lines
Removed omp pragmas from EnergyFunctional.C which caused incorrect results in some cases.
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r116 | draeger1 | 2013-07-01 09:41:20 -0700 (Mon, 01 Jul 2013) | 4 lines
Fixed bug in save -casino that prevented the Basis from being printed for k-points that weren't on pe 0.
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r115 | draeger1 | 2013-06-18 12:17:02 -0700 (Tue, 18 Jun 2013) | 4 lines
Fixed bug where an uninitialized s->hamil_wf was used in construction of hamil_cd in EnergyFunctional constructor if tddft was run without an explicit load command.
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r114 | draeger1 | 2013-06-13 09:42:55 -0700 (Thu, 13 Jun 2013) | 4 lines
Added function to compute ion-ion (Ewald) energy term for CASINO output.
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r113 | draeger1 | 2013-06-07 16:19:37 -0700 (Fri, 07 Jun 2013) | 4 lines
Updated save -casino command to print separate files for each k-point.
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r112 | draeger1 | 2013-05-30 15:12:44 -0700 (Thu, 30 May 2013) | 4 lines
Fixed testChargeDensity (default values for ctrl options not being set, since variables weren't included)
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r111 | draeger1 | 2013-05-30 14:44:06 -0700 (Thu, 30 May 2013) | 4 lines
Removed fastend option from BOSampleStepper.C for BG/Q, updated gold benchmark to choose better nrowmax and use run 0 1 5 by default, and added MgO example to examples directory.
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r110 | draeger1 | 2013-05-28 18:23:20 -0700 (Tue, 28 May 2013) | 4 lines
Changed how timing is printed out in BOSampleStepper.C.
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r109 | draeger1 | 2013-05-24 14:48:16 -0700 (Fri, 24 May 2013) | 4 lines
Use mditer+1 instead of mditer to determine savefreq, savedenfreq.
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r107 | draeger1 | 2013-05-24 13:02:09 -0700 (Fri, 24 May 2013) | 3 lines
Added savefreq and savedenfreq variables to allow saving every x MD iterations within an iteration loop.
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r106 | draeger1 | 2013-05-20 18:10:35 -0700 (Mon, 20 May 2013) | 4 lines
Updated make install option to update symlinks.
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r105 | draeger1 | 2013-05-20 17:14:28 -0700 (Mon, 20 May 2013) | 4 lines
Fixed bug in print_casino.
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r104 | draeger1 | 2013-05-16 10:58:25 -0700 (Thu, 16 May 2013) | 4 lines
Added ALIGN4 macro to force mb%4==0 when matrix_loc, pblock not defined.
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r103 | draeger1 | 2013-05-15 14:49:54 -0700 (Wed, 15 May 2013) | 4 lines
Added pblock variable, allowing user to select target number of local blocks in block-cyclic distribution.
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r102 | draeger1 | 2013-05-15 14:04:00 -0700 (Wed, 15 May 2013) | 4 lines
Tweaks to Makefile to allow more robust building of qblink with and without Xerces.
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r101 | draeger1 | 2013-05-13 10:32:21 -0700 (Mon, 13 May 2013) | 4 lines
Bug fix to allow matrix_loc variable to be used and correctly resize matrices immediately (ideally, set matrix_loc command should be at or near the top of the input file, definitely before randomize_wf or load commands).
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r100 | draeger1 | 2013-05-10 10:48:04 -0700 (Fri, 10 May 2013) | 4 lines
More edits to tweak local data sizes.
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r98 | draeger1 | 2013-05-08 16:54:56 -0700 (Wed, 08 May 2013) | 4 lines
Modified logic of SlaterDet.resize to enforce values of nb that distribute across all process columns, fixing hangs during print_timing at the end of BOSampleStepper.
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r97 | draeger1 | 2013-05-08 12:00:25 -0700 (Wed, 08 May 2013) | 4 lines
Added test codes to analyze timings of pgemm, eigensolve with different block sizes.
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r96 | draeger1 | 2013-05-08 11:45:32 -0700 (Wed, 08 May 2013) | 4 lines
Wrote Gram-Schmidt test code to time different terms in Gram-Schmidt orthogonalization with different local block sizes.
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r95 | draeger1 | 2013-05-07 16:38:19 -0700 (Tue, 07 May 2013) | 4 lines
Added -vmd option to saveden command. Added matrix_loc option to allow explicit manual definition of local block sizes used by SlaterDet::resize.
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r94 | draeger1 | 2013-05-07 16:36:05 -0700 (Tue, 07 May 2013) | 4 lines
Added promote_occ command, modified local block size options for 32-byte alignment on BG/Q.
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r92 | draeger1 | 2013-04-26 10:18:46 -0700 (Fri, 26 Apr 2013) | 4 lines
Added support for Xerces 3.1, which configures and compiles nicely on BG/Q. Changed macro used to trigger 32-byte aligned blocksizes from BGQ to ALIGN32 for finer control.
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r91 | draeger1 | 2013-04-25 09:34:42 -0700 (Thu, 25 Apr 2013) | 4 lines
Added promote_occ command to enable excited states in TDDFT calculations.
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r90 | draeger1 | 2013-04-22 14:38:37 -0700 (Mon, 22 Apr 2013) | 4 lines
Changed default value of mdsave to -states, fixed bug where mdsave -states was not using md.00* subdirectory.
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r89 | draeger1 | 2013-04-18 15:53:10 -0700 (Thu, 18 Apr 2013) | 4 lines
Fixed bug in load -states and load -fast with TDDFT where hamil_wf checkpoint files were missing (i.e. after converging ground state) and hamil_wf was set to s_.wf but then cleared, giving an incorrect energy after first iteration.
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r87 | draeger1 | 2013-04-18 14:08:34 -0700 (Thu, 18 Apr 2013) | 4 lines
Removed some unnecessary .mk include files.
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r85 | draeger1 | 2013-04-18 11:32:16 -0700 (Thu, 18 Apr 2013) | 3 lines
Updated source code with GPL header.
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r84 | draeger1 | 2013-04-18 09:45:59 -0700 (Thu, 18 Apr 2013) | 4 lines
Updated testPgemm code.
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r83 | draeger1 | 2013-04-16 14:09:53 -0700 (Tue, 16 Apr 2013) | 4 lines
Added info to set_nrowmax to check that value is a multiple of BG/Q torus dimensions when BG/Q and CTF are used.
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r82 | draeger1 | 2013-04-09 10:15:35 -0700 (Tue, 09 Apr 2013) | 4 lines
Removed unnecessary gram() call from EhrenSampleStepper.
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r81 | draeger1 | 2013-03-05 11:21:31 -0800 (Tue, 05 Mar 2013) | 3 lines
Fixed bug in load -states when nrowmax < npes and nempty > 0.
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r80 | draeger1 | 2013-03-01 17:06:50 -0800 (Fri, 01 Mar 2013) | 3 lines
Removed BGQ hack from rewritten save/load -states, as it is hopefully now unnecessary.
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r79 | draeger1 | 2013-03-01 17:04:40 -0800 (Fri, 01 Mar 2013) | 6 lines
Rewrote load/save -states commands to (hopefully) be faster and more
efficient. Loading from old states checkpoints won't work, one needs
to load/save -states-old to access that format.
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r78 | draeger1 | 2013-02-27 10:42:58 -0800 (Wed, 27 Feb 2013) | 4 lines
Updated Makefile.arch with better defaults.
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r76 | draeger1 | 2013-02-27 09:13:06 -0800 (Wed, 27 Feb 2013) | 4 lines
Moved ehrenfest branch to trunk.
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r74 | draeger1 | 2013-02-15 17:01:28 -0800 (Fri, 15 Feb 2013) | 4 lines
Bug fix for Harris-Foulkes convergence estimator.
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r73 | draeger1 | 2013-02-14 15:33:32 -0800 (Thu, 14 Feb 2013) | 4 lines
Changed scf_threshold to use etot_harris, not etotal_int, to detect convergence.
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r72 | draeger1 | 2013-02-14 15:29:43 -0800 (Thu, 14 Feb 2013) | 4 lines
Removed non-scf threshold.
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r71 | draeger1 | 2013-02-14 15:22:10 -0800 (Thu, 14 Feb 2013) | 4 lines
Fixed bug in load -states with ultrasoft (hopefully), and rewrote Harris-Foulkes energy calculation and output.
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r70 | draeger1 | 2013-02-13 21:02:49 -0800 (Wed, 13 Feb 2013) | 4 lines
Added Harris-Foulkes energy estimate for convergence detection.
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r69 | draeger1 | 2013-02-07 17:04:16 -0800 (Thu, 07 Feb 2013) | 4 lines
Threaded update loop in rs_mul_add, which signficantly improves performance on BG/Q.
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r68 | draeger1 | 2013-02-07 16:08:37 -0800 (Thu, 07 Feb 2013) | 4 lines
Threaded update loop in SlaterDet::compute_density, which was consuming the vast majority of the compute time on BG/Q.
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r67 | draeger1 | 2013-02-07 14:42:07 -0800 (Thu, 07 Feb 2013) | 4 lines
Bug fix for load -fast.