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ADIOS
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New ADIOS tracer. Copies trace table into individual quantity arrays. Converts non-scalars to float.
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2014-08-15 13:25:58 +00:00 |
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AtomicHF
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Replace APPNAMESPACE by qmcplusplus.
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2013-05-20 09:43:03 +00:00 |
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CUDA
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Allowed for calculations for larger systems (>1500 particles) using GPUs
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2014-11-07 19:17:08 +00:00 |
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Estimators
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CS bug fix for measuring observables other than the energy.
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2015-12-17 19:47:24 +00:00 |
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GUI
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Added input of tiling matrix.
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2010-05-15 03:52:19 +00:00 |
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HDF
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code formatting
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2013-04-26 00:14:53 +00:00 |
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Lattice
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Fix the bug that optimization paramaters are invoked from the second iteration.
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2015-04-20 05:35:12 +00:00 |
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LongRange
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parallelized LongRange/LRBreakup.h QMCDrivers/CloneManager.cpp with OMP for fast initialization.
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2015-04-08 01:55:21 +00:00 |
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Message
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file resiliency tool for adios
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2014-06-11 16:53:45 +00:00 |
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Numerics
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merge a patch to work with LLVM on Mac using Intel compilers 16 from jnkim.
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2015-10-18 04:08:48 +00:00 |
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OOMPI
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code formatting
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2013-04-26 00:14:53 +00:00 |
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OhmmsApp
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Fix restart. Use boost::property_tree if available. Remove adios read/write for qmc state and random number generator.
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2013-12-04 16:42:14 +00:00 |
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OhmmsData
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enable reads of "large" (>10MB) gaussian wfs. restricts us to libxml 2.7+
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2015-01-21 19:55:45 +00:00 |
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OhmmsPETE
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traces and energy density\n this is a major revision\n changes have been tested against r5971 with the new validation tool
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2013-09-13 18:39:44 +00:00 |
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Optimize
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Modified VariableSet to allow turning on and off of variational parameters used in optimization
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2014-09-11 23:48:15 +00:00 |
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PETE
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Replace APPNAMESPACE by qmcplusplus.
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2013-05-20 09:43:03 +00:00 |
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Particle
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avoid the redundant calculation of the ion-ion distance table during cloning.
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2015-04-17 03:01:43 +00:00 |
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ParticleBase
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Replace APPNAMESPACE by qmcplusplus.
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2013-05-20 09:43:03 +00:00 |
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ParticleIO
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Add PCID (PrimitiveCellID) to map the atoms in a supercell to the atoms in a primitive cell.
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2014-03-24 18:26:19 +00:00 |
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Platforms
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Compile fix for revs. 6402 and 6399
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2014-11-19 18:28:35 +00:00 |
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PseudoGen
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code formatting
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2013-04-26 00:14:53 +00:00 |
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QMCApp
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Rename all tests with short- or long- prefix. Can now easily specific short tests via ctest -R short
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2015-10-20 21:34:18 +00:00 |
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QMCDrivers
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6647 e5b18d87-469d-4833-9cc0-8cdfa06e9491
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2015-12-17 19:49:11 +00:00 |
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QMCFactory
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code formatting
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2013-04-26 00:14:53 +00:00 |
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QMCHamiltonians
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merge a patch to work with LLVM on Mac using Intel compilers 16 from jnkim.
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2015-10-18 04:08:48 +00:00 |
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QMCTools
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Final Converters for FMO-QMC - with QMC ESP charges and Full VSVB
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2015-12-16 19:27:21 +00:00 |
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QMCWaveFunctions
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significantly reduced the memory usage of 3B-Jastrow by replacing two mapping tables with function calls.
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2015-11-14 06:16:19 +00:00 |
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SQD
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Add Charge to Psi.
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2013-07-01 19:09:54 +00:00 |
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SandBox
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einspline cleaned up in the branch but to be checked.
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2015-05-22 22:03:59 +00:00 |
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Utilities
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merge a patch to work with LLVM on Mac using Intel compilers 16 from jnkim.
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2015-10-18 04:08:48 +00:00 |
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benchmark
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code formatting
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2013-04-26 00:14:53 +00:00 |
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boost
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Add program options to libboost
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2010-01-24 19:23:01 +00:00 |
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config/stdlib
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code formatting
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2013-04-26 00:14:53 +00:00 |
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dataspork
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code formatting
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2013-04-26 00:14:53 +00:00 |
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einspline
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einspline cleaned up in the branch but to be checked.
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2015-05-22 22:03:59 +00:00 |
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fft
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code formatting
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2013-04-26 00:14:53 +00:00 |
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io
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Implement hyperslab read.
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2014-01-24 14:51:55 +00:00 |
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mpi
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Fix restart. Use boost::property_tree if available. Remove adios read/write for qmc state and random number generator.
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2013-12-04 16:42:14 +00:00 |
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simd
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evaluateHessian added to TrialWavefunction and OrbitalBase. Currently works with DiracDeterminant.
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2014-03-12 00:42:54 +00:00 |
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spline
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einspline cleaned up in the branch but to be checked.
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2015-05-22 22:03:59 +00:00 |
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tau
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Add Profile class to call profiler, Tau and Vampir.
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2013-12-03 19:51:54 +00:00 |
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type_traits
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Changes to how BasisSetBuilders and SPOSets are created and accessed. Also includes implementation of SHO (Spherical Harmonic Oscillator) in SPOSets and Hamiltonian. Unit conversion facilities are now available.
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2013-11-06 17:22:32 +00:00 |
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CMakeLists.txt
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Merging CMake_cleanup branch into trunk
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2015-09-25 18:06:38 +00:00 |
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CMakeLists.txt.ahf
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…
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Configuration.h
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code formatting
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2013-04-26 00:14:53 +00:00 |
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HDFVersion.h
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code formatting
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2013-04-26 00:14:53 +00:00 |
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Makefile.am
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…
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Makefile.in
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…
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ParticleTags.cpp
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code formatting
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2013-04-26 00:14:53 +00:00 |
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ParticleTags.h
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code formatting
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2013-04-26 00:14:53 +00:00 |
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config.h.cmake.in
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Get ready for AVX specialization.
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2013-03-19 14:56:42 +00:00 |
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config.h.in
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…
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oompi-config.h.cmake.in
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…
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qmc_common.cpp
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Add memory_allocated to QMCState. Large objects can add how much memory in byte is allocated.
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2014-03-24 21:45:19 +00:00 |
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qmc_common.h
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Add memory_allocated to QMCState. Large objects can add how much memory in byte is allocated.
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2014-03-24 21:45:19 +00:00 |
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