Emiel Slootman
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95c0da0d41
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Merge branch 'master' of https://github.com/EmielSlootman/qmckl
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2024-12-12 11:31:30 +01:00 |
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Emiel Slootman
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7a74b657cf
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working version
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2024-12-12 11:31:21 +01:00 |
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77c4eb9702
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Debug flags OK
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2024-12-12 10:23:58 +01:00 |
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efc73f838d
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SImplified Fortran in Jastrow
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2024-12-12 00:21:56 +01:00 |
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d45241badb
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Gradient only in all-e Jastrow
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2024-12-11 23:45:30 +01:00 |
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9e03e49beb
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Fixed missing providers
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2024-12-11 16:43:07 +01:00 |
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Emiel Slootman
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373e3a71b9
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Merge branch 'master' of https://github.com/EmielSlootman/qmckl
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2024-12-11 14:17:54 +01:00 |
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Emiel Slootman
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6a33fbe901
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2-body force done
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2024-12-11 14:17:33 +01:00 |
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1264a00c7f
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Cleaning
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2024-12-11 13:05:28 +01:00 |
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Emiel Slootman
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2abe007fff
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first commit
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2024-11-18 16:11:28 +01:00 |
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2820978da6
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Fixed bug in Jastrow
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2024-11-04 16:44:28 +01:00 |
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574cde88e5
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Removed redundant iso_c_binding
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2024-02-24 00:58:11 +02:00 |
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83dea2b773
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Fix warnings with Cray ftn
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2024-02-23 11:56:28 +01:00 |
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21f40b3a13
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Fixed gradient of Jastrow in HPC version
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2024-02-21 16:33:49 +01:00 |
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e07b8bfa55
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Avoid memset in Jastrow
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2024-02-20 23:59:28 +01:00 |
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41615ba14b
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Avoid memset in Jastrow
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2024-02-20 23:38:34 +01:00 |
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2f0ca9f674
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Improved Jastrow
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2024-02-14 11:26:10 +01:00 |
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be2a7199c2
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simd
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2024-02-14 11:11:50 +01:00 |
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2228ab23c5
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Vectorization
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2024-02-14 10:59:31 +01:00 |
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48b80f68f1
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HPC implementation in Jastrow
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2024-02-14 09:31:06 +01:00 |
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24e3f8dd11
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OpenMP in Fortran function
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2024-02-13 17:21:53 +01:00 |
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949cfb6f82
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Accelerated Jastrow (OpenMP)
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2024-02-13 17:07:59 +01:00 |
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dd3db966b0
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Replace += by = ... + for better FMA
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2024-01-30 11:31:07 +01:00 |
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eaa44b45c4
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Fixed bug in Jastrow en HPC
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2023-09-27 22:12:26 +02:00 |
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c70b7b246b
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Fixed Jastrow GL for spin-independent Jastrow
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2023-09-27 15:56:37 +02:00 |
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89a4a57c32
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Added spin-independent Jastrow
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2023-09-26 17:32:51 +02:00 |
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ad378103a5
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Fixed cast
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2023-09-26 16:25:24 +02:00 |
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1dc1c0f192
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Fixed warning with Clang
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2023-09-26 16:10:37 +02:00 |
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233edeeae2
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Fixed warning with Clang
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2023-09-26 16:02:10 +02:00 |
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ab596fe408
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Fix CI
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2023-09-26 15:18:22 +02:00 |
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50fa3aa754
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Introduced qmckl_constants module
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2023-09-22 09:33:54 +02:00 |
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7a995a0f6b
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Simplify Fortran call
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2023-09-21 13:02:13 +02:00 |
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0d2327cae3
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Accelerated 1-body Jastrow
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2023-09-21 12:37:57 +02:00 |
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6939891ac3
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Bug in J_gl
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2023-09-14 17:41:45 +02:00 |
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d77dc26e52
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Fix bugs for Python and Jastrow
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2023-09-13 16:22:23 +02:00 |
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3db1765cdb
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Reduced OMP stack size
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2023-09-13 13:23:16 +02:00 |
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5303bf88b3
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Fixed bug in Jastrow gradient and Laplacian
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2023-09-12 17:50:13 +02:00 |
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4133a6ba0e
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Fixed bug in 3-body Jastrow. Tested in CHAMP->correct
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2023-09-12 16:41:26 +02:00 |
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cbc8b9bd58
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Fixes in Fortran interface
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2023-09-11 17:05:41 +02:00 |
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1f3a08fa30
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Avoid FPE in Jastrow GL
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2023-08-23 14:32:33 +02:00 |
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2a38543ba0
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Avoid FPE in Jastrow
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2023-08-23 13:58:51 +02:00 |
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71d271572e
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Check values of type_nucl in Jastrow
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2023-08-23 13:40:32 +02:00 |
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5228c287ad
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Fix #110
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2023-06-21 14:42:40 +02:00 |
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dee0054c34
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More compact error checking in Jastrow
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2023-05-26 09:51:15 +02:00 |
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e3f99d0030
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Jastrow ee and en OK in QMC=Chem
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2023-05-25 01:38:50 +02:00 |
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edbe33f40f
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Updated tests for Jastrow with kappa=0.6
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2023-05-25 01:12:05 +02:00 |
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5c019b06e3
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Fixed sign error in jastrow gradient
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2023-05-24 12:41:45 +02:00 |
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04d599649b
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Rewrote
qmckl_compute_jastrow_champ_factor_ee_gl_hpc
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2023-05-24 11:32:23 +02:00 |
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7987d6a18a
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Renamed deriv_e in to gl
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2023-05-24 11:12:15 +02:00 |
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19a0a4a675
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Rewrote Jastrow ee
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2023-05-23 13:49:26 +02:00 |
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