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7628 Commits

Author SHA1 Message Date
Ye Luo 47e92172ea Simplify examples/molecules/He input files. 2017-10-03 18:04:16 -05:00
Ye Luo a63fa3e677 Fixed Pade for SoA. 2017-10-03 17:48:03 -05:00
Ye Luo 1014df682a Merge branch 'remove-ParticleBase' of xgitlab.cels.anl.gov:QMCPACK/qmcpack-dev into remove-ParticleBase 2017-10-03 17:12:45 -05:00
jnkim dba2c9bfe0 Use pointer for vector<ci_configuration2> and rename confgList as 
ciConfigList.
 2017-10-03 12:51:26 -07:00
Ye Luo 83483d4e1c Move temporal variables inside simd region. 2017-10-03 14:02:42 -05:00
jnkim 045ab6b03f Change int to size_t in ci_configuration2 2017-10-03 11:38:42 -07:00
jnkim 9a4cc4f241 Done with MultiFunctorAdapter use. 2017-10-03 08:16:11 -07:00
jnkim b8edebaee4 Merge branch 'remove-ParticleBase' of https://xgitlab.cels.anl.gov/QMCPACK/qmcpack-dev into remove-ParticleBase 2017-10-03 08:15:16 -07:00
jnkim 8f134eb1f9 Rename MultiFunctor1D as MultiFunctorAdapter 2017-10-03 08:13:56 -07:00
Ye Luo 97356367dc Complete Pade for SoA. Some tests still fail. 2017-10-03 09:37:14 -05:00
jnkim d7f48f6b9b STO now works. 2017-10-02 20:16:42 -07:00
jnkim 03e69ce13d Merge branch 'remove-ParticleBase' of https://xgitlab.cels.anl.gov/QMCPACK/qmcpack-dev into remove-ParticleBase 2017-10-02 19:39:43 -07:00
jnkim f4b11bafdd Remove unused builders. 2017-10-02 19:38:54 -07:00
jnkim 29946cd924 Add support for STO and GTO analytic function. 2017-10-02 19:38:24 -07:00
Ye Luo b2b7e9781d Compute DetID on the fly. 2017-10-02 21:04:42 -05:00
Ye Luo bfda26b666 Fixed CUDA build. 2017-10-02 21:04:23 -05:00
jnkim 93e69af61f Remove DetID and use iat<LastSpinUp to pick a determinant. 2017-10-02 10:01:04 -07:00
jnkim cc92aea812 Merge branch 'remove-ParticleBase' of https://xgitlab.cels.anl.gov/QMCPACK/qmcpack-dev into remove-ParticleBase 2017-10-01 09:38:51 -07:00
jnkim 6d4d0b33c3 Refactor lcao to be able to handle gto/sto 
Make build quicker: LCAOrbitalSet is concrete and member functions
are implemented in LCAOrbitalSet.cpp
LCAOrbitalBuilder.cpp is where new radial functors, harmonics (other
than cartesian and spherical, cusp conditions are implemented.
 2017-10-01 09:36:41 -07:00
Ye Luo f87b09606e Fix complex. 2017-09-30 18:29:07 -05:00
Ye Luo 06dd850b9d Fix GNU build. 2017-09-30 18:24:13 -05:00
Ye Luo 1e77448d9a Revert 'Mark the data members that should be converted to shared pointers.' 
This reverts commit 5581ec1f3f.
 2017-09-29 16:38:15 -05:00
Ye Luo af1b281528 Merge branch 'remove-ParticleBase' of xgitlab.cels.anl.gov:QMCPACK/qmcpack-dev into remove-ParticleBase 2017-09-29 16:14:14 -05:00
Ye Luo e1fbd9e5fc Fix complex and PlaneWave. 2017-09-29 16:12:13 -05:00
jnkim 5581ec1f3f Mark the data members that should be converted to shared pointers. 2017-09-29 13:49:25 -07:00
Ye Luo 8c90d31a3a Free examples H2O and He in SoA. 2017-09-29 13:31:47 -05:00
jnkim c20f1c9c1b Merge branch 'remove-ParticleBase' of https://xgitlab.cels.anl.gov/QMCPACK/qmcpack-dev into remove-ParticleBase 2017-09-29 09:31:06 -07:00
jnkim fcab547fe4 Convert SPOSetBase::C to pointer so that only one copy is used with 
makeClone.

Set IsCloned=true in makeClone implementations.
 2017-09-29 09:29:56 -07:00
Ye Luo cef573c604 Fix cmake error. 2017-09-28 18:20:35 -05:00
Ye Luo 027052942d Fix complex builds. Enable USE_MULTIQUINTIC. 2017-09-28 18:18:03 -05:00
jnkim e625846053 Done with debug and cleanup. 
Ready for testing.
 2017-09-28 14:27:27 -07:00
jnkim bd989f4afc Outrageous errors are fixed. 2017-09-28 10:18:47 -07:00
jnkim 097b16a1a2 Remove variable arrays and cleanup multi quintic. 2017-09-27 16:00:52 -07:00
jnkim e77437d09a Merge branch 'remove-ParticleBase' of https://xgitlab.cels.anl.gov/QMCPACK/qmcpack-dev into remove-ParticleBase 2017-09-27 08:47:46 -07:00
Ye Luo e00888d121 Always set default value in Vector. 2017-09-26 23:34:29 -05:00
Ye Luo cb9480f5c4 Fix #pragma simd warning. 2017-09-26 17:50:40 -05:00
Ye Luo 761ef54128 Fix build error and use aligned_allocator. 2017-09-26 15:27:38 -05:00
jnkim 61071f022a Starting the cusp-correction 2017-09-26 12:34:59 -07:00
jnkim 2de8dba820 Introduce USE_MULTIQUINTIC to use MultiQuinticSpline1D 
Prepare paper comparing AoS-MO, SoA-MO and SoA-MO+muti
 2017-09-25 19:04:27 -07:00
jnkim 7adbc2f413 MultiQuinticSpilne1D, similar to MultiBspline1D 2017-09-25 18:58:44 -07:00
jnkim 44474d414a Rename SoaSphericalBasisSet as SoaAtomicBasisSet 2017-09-23 19:38:04 -07:00
jnkim 6f780f6ef4 Rename SoaSphericalBasisSet to SoaAtomicBasisSet 2017-09-23 19:08:02 -07:00
jnkim a1b5a2388d Add SoaSphericalBasisSet::setRmax and cleanup. Ready. 2017-09-23 12:10:58 -07:00
Ye Luo 9c2cff7e3c Removed safeguard since LCAO is working with SoA. 2017-09-23 13:03:06 -05:00
jnkim 012513190e done with lcao debug 2017-09-23 10:20:14 -07:00
jnkim af30a0833c Debug with LiH: walker move OK; pbyp NO. 2017-09-22 16:06:21 -07:00
jnkim b2de302094 Input process is working. 2017-09-22 10:25:46 -07:00
jnkim bc20458dd5 Merge branch 'remove-ParticleBase' of https://xgitlab.cels.anl.gov/QMCPACK/qmcpack-dev into remove-ParticleBase 2017-09-22 09:18:28 -07:00
jnkim 3b853bb237 Debug SoaCartesianTensor and SoaSphericalTensor with diff_ylm 2017-09-22 09:17:21 -07:00
Ye Luo 20f9ce20a2 Reset psiM_temp dimension. 2017-09-21 23:18:21 -05:00