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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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7b9bb6aca6
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F12 with modifiable parameters
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2020-05-08 01:16:55 +02:00 |
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6b6dc3af24
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mu_erf propagated from input
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2020-05-08 01:12:31 +02:00 |
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7fe02354f2
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Added range_separation and f12 to Basis
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2020-05-08 00:40:13 +02:00 |
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29eb18bc19
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Renamed mu_erf into range_separation
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2020-05-08 00:33:43 +02:00 |
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712115fdcc
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Merge branch 'master' of gitlab.com:scemama/QCaml
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2020-05-05 00:29:06 +02:00 |
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520e4fc1c4
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Merlin
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2020-05-05 00:29:00 +02:00 |
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f283fd33f8
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functions ao<->mo
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2020-04-30 10:11:10 +02:00 |
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0094b36c86
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Changed sign of exchange matrix
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2020-04-20 02:06:49 +02:00 |
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d7be3ac86e
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Fixed multipoles
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2020-04-19 23:24:52 +02:00 |
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28e6241346
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Working n multipole integrals
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2020-04-19 18:38:14 +02:00 |
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eb2cd547fa
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Added AOBasis.values
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2020-04-19 16:54:26 +02:00 |
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0b1c375fe0
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Added values of ContractedShell
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2020-04-17 00:36:50 +02:00 |
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a7a07bd1d9
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Merge branch 'master' of gitlab.com:scemama/QCaml
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2020-04-16 19:57:22 +02:00 |
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