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74ae9acd1a
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Fixed Huckel guess
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2020-10-26 13:35:06 +01:00 |
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2a7a586c92
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Added a test for Hartree-Fock
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2020-10-26 11:52:24 +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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04d9e14470
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Added Hartree_Fock
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2020-10-18 01:58:22 +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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c8ab27d4fe
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Merge branch 'dev' of https://gitlab.com/scemama/qcaml into dev
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2020-10-12 08:57:23 +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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20a054719b
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Removed str
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2020-10-11 22:43:12 +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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357bb0289a
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Exposing modules
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2020-10-09 15:56:50 +02:00 |
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074cc40f80
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Merge branch 'dev' of gitlab.com:scemama/QCaml into dev
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2020-10-09 13:58:08 +02:00 |
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31f4270b35
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Exposing modules
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2020-10-09 13:54:57 +02:00 |
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084417669f
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Fixed exception
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2020-10-09 10:05:43 +02:00 |
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7e26b5833a
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Added qcaml module
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2020-10-09 10:02:18 +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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b9fb5e7903
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Renamed ao_basis to ao
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2020-10-09 09:38:52 +02:00 |
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e4c04af617
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Added qcaml module
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2020-10-08 12:56:47 +02:00 |
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c1433be7f8
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Pretty printers for basis
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2020-10-08 11:42:33 +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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c36f356bf8
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Added conventions
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2020-10-03 15:46:21 +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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fe7cd2c550
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to_bigarray_inplace
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2020-10-03 15:27:48 +02:00 |
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2881d69bb6
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Added AO basis tests
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2020-10-03 00:54:17 +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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c8b1170270
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Added multipole integrals in run_integrals
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2020-09-25 16:17:43 +02:00 |
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1ff2505f03
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Removed Schwartz screening
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2020-09-25 16:00:20 +02:00 |
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df59f1c07e
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Simplified Localization
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2020-07-12 02:38:46 +02:00 |
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db658c2d9d
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Fixed variance /(n-1)
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2020-07-10 01:16:36 +02:00 |
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152ffee402
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Cleaning
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2020-07-10 01:11:41 +02:00 |
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c4729da2a3
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Optimization and cleaning
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2020-07-10 01:07:38 +02:00 |
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5456852b0e
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Less allocations in localization
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2020-07-10 00:20:30 +02:00 |
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158d149036
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Optimizations in localization
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2020-07-09 23:25:38 +02:00 |
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16658180f3
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factorization in multipoles
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2020-07-09 23:06:24 +02:00 |
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0f86ece4f3
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Merge branch 'master' of gitlab.com:scemama/QCaml
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2020-07-09 22:56:34 +02:00 |
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Anthony Scemama
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9df479a02f
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Merge branch 'master' into 'master'
Localization
See merge request scemama/QCaml!1
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2020-07-08 09:45:25 +00:00 |
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44d459b96d
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Merge branch 'master' of https://gitlab.com/zetalpha321/QCaml
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2020-07-08 11:40:06 +02:00 |
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666fd04369
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merge localization
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2020-07-08 11:37:43 +02:00 |
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a5c4851814
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Added tikz files
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2020-07-01 09:29:09 +02:00 |
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6ec018b89c
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f12 test file
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2020-06-29 11:48:40 +02:00 |
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a1dbed34ed
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Merge branch 'master' of gitlab.com:scemama/QCaml
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2020-05-20 23:51:20 +02:00 |
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e163b9aefb
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Huckel is the default in run_hartree_fock
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2020-05-20 23:51:05 +02:00 |
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096e5fd454
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Charge and multiplicity in run_integrals
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2020-05-19 22:41:25 +02:00 |
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