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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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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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e4023b426e
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Fixed address sanitizer
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2023-03-31 19:20:25 +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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Otto Kohulak
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84217bd3c1
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Add qmckl_extra pointer
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2022-11-24 15:21:32 +01:00 |
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368604633d
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Moved rescale factors in Jastrow, removed kappa from names
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2022-09-09 13:55:07 +02:00 |
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60ef0dc7a6
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Redesign walkers
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2022-08-07 15:28:00 +02:00 |
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1600041f6c
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Fix the qmckl_context test to pass in DEBUG mode
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2022-07-11 10:21:16 +02:00 |
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6fb261d635
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warnings
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2022-04-05 11:15:42 +02:00 |
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bac1eb33f0
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Fixed configure for Nvidian compilers
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2022-04-04 12:11:26 +02:00 |
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ff526a18cb
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Fix Clang build
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2022-02-25 13:57:13 +01:00 |
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1a5b76157b
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Updated documentation
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2022-02-24 19:06:19 +01:00 |
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c93e7828c5
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Added qmckl_context_touch for benchmarking
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2022-02-17 22:29:53 +01:00 |
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0c9a50a681
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Introduced points in electron
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2022-01-26 17:07:59 +01:00 |
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c4635e9296
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Added qmckl_point
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2022-01-20 01:50:54 +01:00 |
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v1j4y
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e2a9f9d7bb
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Fixed bug in mo_vgl where ao_vgl was not given as dependency. #41
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2021-10-25 18:45:06 +02:00 |
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v1j4y
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705af0b084
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Working on local energy. #41
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2021-10-11 16:06:23 +02:00 |
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v1j4y
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59d4c91edf
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Updated name change to header files. #41
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2021-10-04 17:03:12 +02:00 |
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v1j4y
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5e399a423e
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Added det struct to context. #41
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2021-10-04 16:52:13 +02:00 |
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v1j4y
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3fa60a3009
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Implemented MOs. Needs testing. #32
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2021-09-15 18:30:41 +02:00 |
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vijay gopal chilkuri
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7593bf7436
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Added jastrow header to context. #22
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2021-06-23 17:56:01 +05:30 |
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4bcb9b980c
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Implemented AO primitives
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2021-06-10 23:54:39 +02:00 |
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4ae5517641
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Working on AOs
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2021-06-10 00:10:19 +02:00 |
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8090edc771
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Fix AO tests
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2021-06-03 22:34:23 +02:00 |
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vijay gopal chilkuri
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ef51934c7c
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Added kappa (distance rescale factor) to electron and nucleus structs along with tests. #15
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2021-05-26 11:59:03 +05:30 |
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f2b109e14b
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Added nucleus
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2021-05-16 01:31:08 +02:00 |
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ee9e3c5b55
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Removed need for munit
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2021-05-11 16:47:22 +02:00 |
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d4711206f0
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Introduced qmckl.h in org files
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2021-05-11 13:57:23 +02:00 |
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c61556ef77
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Working on automake
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2021-05-11 11:45:49 +02:00 |
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