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d53c0e6ea3
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Added Landmark profiler
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2023-06-30 12:22:26 +02:00 |
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d5a71707c8
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Improved parallel integrals
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2023-06-17 02:07:35 +02:00 |
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01ef77bd8c
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Improved parallel efficiency
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2023-06-17 01:06:39 +02:00 |
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3f0dbfc928
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Parallelized ERI with Domainslib
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2023-06-16 18:27:23 +02:00 |
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2e835550b7
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Added trexio write for nuclei
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2023-04-24 14:13:36 +02:00 |
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919a8cbdd5
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Changed streams to seq
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2023-04-24 13:05:01 +02:00 |
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98ca250ed3
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Summary
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2021-10-19 16:57:22 +02:00 |
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8502befb65
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Update documentation
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2021-01-28 00:34:26 +01:00 |
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d0f61750da
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Add Gaussian.Atomic_shell_pair
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2021-01-20 23:55:34 +01:00 |
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08bd5303d9
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Added HTML documentation
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2021-01-01 17:05:25 +01:00 |
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73a5cf6ca2
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MP2 OK
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2021-01-01 16:39:33 +01:00 |
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65d04a76f2
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Cleaned readme for auto-generation
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2020-12-28 12:23:39 +01:00 |
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718d39924f
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Provided example
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2020-10-19 18:33:02 +02:00 |
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a907572217
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Merge branch 'dev' of gitlab.com:scemama/QCaml into dev
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2020-10-18 01:59:47 +02:00 |
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16adf48234
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Introduced infix operators for Vector and Matrices
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2020-10-17 19:02:37 +02:00 |
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fa3a407253
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Add Multipole.to_file
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2020-10-12 08:57:00 +02:00 |
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62eacf4146
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Renamed Gaussian_basis into Gaussian
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2020-10-10 10:59:09 +02:00 |
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6217dc5a0a
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Removed Qcaml_ prefixes
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2020-10-09 09:47:57 +02:00 |
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39e1363a00
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Added simulation
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2020-10-07 17:54:15 +02:00 |
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6d37fe69bd
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Commented non-inplace
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2020-10-03 15:40:06 +02:00 |
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7de85e6a44
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Added AO basis
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2020-10-02 23:35:56 +02:00 |
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79f3b5ef10
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Added phantom types to matrices
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2020-10-02 18:55:19 +02:00 |
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6122bf79d8
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Added tests for vector
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2020-10-02 15:49:09 +02:00 |
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13b791e321
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Added phantom types to Vectors
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2020-10-02 14:44:09 +02:00 |
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99a78616fd
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Added RS operators
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2020-09-28 00:24:36 +02:00 |
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8cb1d58a27
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Added operators
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2020-09-27 23:55:42 +02:00 |
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70fe4145f3
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Added RR
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2020-09-26 16:45:52 +02:00 |
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58d4c2695a
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Initial new repo
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2020-09-26 12:02:53 +02:00 |
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