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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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cfda515885
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Improved HPC jastrow fee
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2023-05-23 09:51:55 +02:00 |
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92705b7c87
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Debugging Jastrow
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2023-05-22 19:15:17 +02:00 |
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95b579dfc8
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More flexibility in setting Jastrow
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2023-05-19 16:35:05 +02:00 |
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7bec8b7984
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Improved HPC of jastrow deriv
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2023-04-11 19:16:14 +02:00 |
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b0bec3bc6c
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Improved HPC of jastrow deriv
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2023-04-11 18:51:05 +02:00 |
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5093b2c35c
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HPC version of qmckl_compute_jastrow_champ_factor_een_deriv_e
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2023-04-11 16:20:56 +02:00 |
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2153cfccf6
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Optimized Jasrow
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2023-03-31 19:58:30 +02:00 |
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e4023b426e
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Fixed address sanitizer
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2023-03-31 19:20:25 +02:00 |
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5ae8828684
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Jastrow OK
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2023-03-31 14:41:32 +02:00 |
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daddb57200
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Total jastrow value
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2023-03-31 13:37:35 +02:00 |
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0c35d11165
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Total value of the Jastrow
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2023-03-30 18:17:33 +02:00 |
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0c136ab950
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Renamed Jastrow into Jastrow_champ
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2023-03-30 17:07:11 +02:00 |
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