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5001 Commits

Author SHA1 Message Date
Jeongnim Kim aec21e87c6 Add advanceWalker and advancePbyP. 
* advanceWalker(Walker_t& ) : move 3N, use drift
* advancePbyP(Walker_t& ) : move by particle, use drift


git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5616 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2012-11-06 15:35:36 +00:00
Jeremy McMinis 5fa5a1ab5e enable rpa ZVZB estimators 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5613 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2012-11-02 20:37:25 +00:00
Jeongnim Kim 9eb0fbb540 Change offset type from uint_type to int. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5612 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2012-10-29 20:06:25 +00:00
Jeremy McMinis 6f6c44c4f9 re-enable multi-rmc driver for debugging 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5610 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2012-10-28 00:03:47 +00:00
Jeongnim Kim e704101d4a Fix twist indices. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5609 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2012-10-19 17:39:00 +00:00
Jeongnim Kim 07b2076096 Missing bcast. Need to make it cleaner. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5606 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2012-10-16 19:15:00 +00:00
Jeongnim Kim e05cac8711 Missing functions for mixed precision cals. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5605 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2012-10-12 19:47:00 +00:00
Jeongnim Kim 8f43aab3d7 Template versino of readbands to handle mixed precision. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5604 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2012-10-12 18:26:54 +00:00
Jeongnim Kim e2f50ea337 Bugfix for R2R.. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5603 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2012-10-12 18:24:58 +00:00
Luke Shulenburger 433742a869 fix argument mismatch with solve_periodic_interp_1d_d 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5602 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2012-10-08 17:41:55 +00:00
Raymond Clay be48a4c94a Added a toolchain for building on Taub Campus Cluster at UIUC 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5601 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2012-10-03 17:11:39 +00:00
Jeremy McMinis d94114a7f4 adding dynamic structure factor (density(0)density(tau)) hamiltonian element 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5600 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2012-10-03 16:46:00 +00:00
Jeongnim Kim 12b5a6541f Missing copy function. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5599 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2012-09-21 19:44:18 +00:00
Jeongnim Kim f121195e8a Add SplineAdoptor classes and BsplineSet<SplineAdoptor> 
SplineAdoptor class provides functions to evaluate value-only, vgl, and vgh at
a given position in the Cartesian coordinate.

Currently these adoptors are implemented 
* SplineC2RAdoptor<ST,TT,D> : real wavefunction using complex einspline, tiling
* SplineC2CAdoptor<ST,TT,D> : complex wavefunction using complex einspline, tiling
* SplineR2RAdoptor<ST,TT,D> : real wavefunction using real einspline, a single twist

One-to-one map to EinsplineSetExtended<Storage>::evaluate function

They are introduced to handle of mixed precision and to facilitate
optimizations on the type of supercells and boundary conditions.
Only basic methods are implemented and debugged.



git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5598 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2012-09-21 18:47:56 +00:00
Jeongnim Kim d4969d93dd Update interfaces to handle mixed precision. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5597 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2012-09-21 18:22:24 +00:00
Jeongnim Kim bbe02cb906 Add set functions to handle mixed precision. 
* set_multi_UBspline_3d_s_d : spline on double and convert to float
* set_multi_UBspline_3d_c_z : spline on complex<double> and convert to complex<float>



git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5596 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2012-09-21 18:06:39 +00:00
Jeongnim Kim 49b232c494 Prepare for mixed precision for bspline SPOs 
einspline_helper.hpp
* ReadGvectors_ESHDF moved to EinsplineSetBuilderReadBands_ESHDF.cpp
* Rename fix_phase_rotate as fix_phase_rotate_c2r and fix_phase_rotate_c2c
** Conversion from double precision to single precision will be done by these functions.

EinsplineSet.h
* Add typedef for BCType in MultiOrbitalTraits
* Add allocate function to create spline
* Add resizeStorage function to resize internal storage

EinsplineSetBuilder.h
* Add template functions to process ESHDF (not used yet)
  template<typename SPE>  void ReadBands_ESHDF_Complex(int spin, SPE* orbitalSet);
  template<typename SPE>  void ReadBands_ESHDF_Real(int spin, SPE* orbitalSet);
* Add setTiling function to initialize tiling property

EinsplineSetBuilderReadBands_ESHDF.cpp
* changes due to einspline_helper.hpp



git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5595 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2012-09-18 21:19:07 +00:00
Raymond Clay fd7c25baf3 calculation of ion-ion force now made optional 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5594 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2012-09-16 19:43:14 +00:00
Raymond Clay 8e21f625bb Prefix and estimator parameters now specified in xml file instead of hardcoded. Ion-ion force also added to estimator by default. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5593 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2012-09-16 19:37:00 +00:00
Raymond Clay fcfd0fa65a Invoking 'put()' method in initialization of ForceCeperley and ForceBase 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5592 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2012-09-16 19:32:48 +00:00
Jeongnim Kim a79afc4cb9 Update on Kraken. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5591 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2012-09-06 13:04:14 +00:00
Jeremy McMinis ea67340519 2D fix for simd 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5590 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2012-09-06 12:28:47 +00:00
Jeongnim Kim be80c1cb92 Remove simd or vectorized math functions. They are implemented in simd. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5589 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2012-09-05 19:16:11 +00:00
Jeongnim Kim 8291fea44a Add handlers for multimoves. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5588 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2012-09-05 18:25:47 +00:00
Jeongnim Kim 7ceae848a4 Bugfix with the initialization of electrons. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5587 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2012-09-04 15:48:49 +00:00
Jeongnim Kim 31ccbdec38 Use jastrow/@name to handle multiple J1. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5586 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2012-08-24 17:59:39 +00:00
Jeongnim Kim 3681cc477c Disable cslinear on cuda. Use linear method. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5585 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2012-08-24 14:50:26 +00:00
Jeongnim Kim 23b18060b3 Update with gnu4.7. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5584 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2012-08-24 14:45:15 +00:00
Jeongnim Kim d8a3e6b8a4 Change default values so that CUDA objects are created. Use reduction with openmp. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5583 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2012-08-23 20:50:13 +00:00
Jeongnim Kim d5ce9a551b Add reference. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5582 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2012-08-23 15:24:07 +00:00
Jeongnim Kim 56f8929348 Update on jaguar/titan. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5581 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2012-08-21 23:35:30 +00:00
Jeongnim Kim 7af9db8679 Fix default. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5580 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2012-08-20 21:48:59 +00:00
Jeremy McMinis 85b6bea595 changing defualt lr_cutoff for long range ewald, etc. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5579 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2012-08-20 20:42:25 +00:00
Jeongnim Kim 8d607583f9 Bugfixes. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5577 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2012-08-16 23:58:34 +00:00
Jeremy McMinis f91d24f6ea cost function CUDA bugfix 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5576 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2012-08-16 19:37:35 +00:00
Jeongnim Kim 051c5f8392 RNG fixes for variance optimization. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5575 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2012-08-06 14:29:14 +00:00
Jeongnim Kim 752ee4cfed Minor fixes. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5574 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2012-08-06 12:38:40 +00:00
Jeongnim Kim 26ff41d526 Remove myWarmupSteps of DMC or VMC and add nWarmupSteps in QMCDriver. nSubSteps will be printed out as well. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5573 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2012-08-06 12:34:17 +00:00
Jeongnim Kim 35439058bf Cleanup header files. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5572 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2012-08-01 20:19:14 +00:00
Jeongnim Kim f414704b1e Toolchain file used on mcc. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5571 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2012-08-01 18:38:47 +00:00
Jeongnim Kim 578525b46b API for simd::sqrt, simd::inv. Use MKL or MASSV if available. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5570 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2012-08-01 18:15:36 +00:00
Jeongnim Kim d5823418a2 Class to handle distance tables for non-local PP. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5569 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2012-08-01 18:13:37 +00:00
Jeongnim Kim 753c5e6c58 Update keeneland with openmpi. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5568 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2012-07-26 13:34:36 +00:00
Jeremy McMinis d88c05669e two D fourier transform for jastrow u_k 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5567 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2012-07-24 17:38:59 +00:00
Jeongnim Kim 1eed9669cb Fix pow for GNU 4.7. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5566 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2012-07-24 14:38:57 +00:00
Jeremy McMinis 9a427dfa91 fixed normalization for g(r) 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5564 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2012-07-21 20:06:28 +00:00
Jeongnim Kim b091c6e5d8 Titan toolchain. Fully utilizing SSE. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5562 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2012-07-18 13:24:44 +00:00
Jeongnim Kim 7574fb54f2 Use default mvapich2. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5561 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2012-07-17 21:26:52 +00:00
Jeongnim Kim aa637229a5 Add toolchain for forge@ncsa. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5560 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2012-07-17 18:32:01 +00:00
Jeongnim Kim 70de03c953 Remove ansi-alias from generic Intel options. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5558 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2012-07-17 15:27:28 +00:00