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28e6fda242
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Added frozen_core
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2021-01-01 12:52:50 +01:00 |
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92c23f042f
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Added simulation
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2021-01-01 11:52:08 +01:00 |
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f45423a9ba
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Added nuclei.org
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2020-12-29 18:16:16 +01:00 |
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a4582ffb67
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Zmatrix example
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2020-12-29 02:38:12 +01:00 |
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81fdc05a5c
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Added zmatrix
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2020-12-29 02:29:43 +01:00 |
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aa40a995b2
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Cleaned examples
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2020-12-29 01:19:48 +01:00 |
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f23fbe8006
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Install printers
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2020-12-29 00:42:45 +01:00 |
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56d151ea36
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Fixed Qcaml module
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2020-12-29 00:03:01 +01:00 |
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68d022987e
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Elements org
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2020-12-28 23:27:33 +01:00 |
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79f1b581f9
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Electrons org-mode
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2020-12-28 12:43:32 +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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ceca635621
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Added bin/tangle.sh
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2020-12-28 01:57:09 +01:00 |
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d2e7848de2
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Finished common in org-mode
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2020-12-28 01:24:15 +01:00 |
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36e7dbc7bd
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Shorter documentation
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2020-12-27 23:15:14 +01:00 |
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e7c9abd0d3
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Put description after type
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2020-12-27 17:38:12 +01:00 |
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c6b48bed35
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Coordinate org
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2020-12-27 17:25:04 +01:00 |
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8efb05beb9
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Added constants.org
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2020-12-27 16:55:53 +01:00 |
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0838da5bcc
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Added build_doc
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2020-12-27 16:36:25 +01:00 |
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5244b2dba8
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Command-line org
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2020-12-27 15:46:11 +01:00 |
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b08079c09d
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Added Charge.org
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2020-12-27 13:43:55 +01:00 |
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dfadaf14c1
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permtutations -> permutations
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2020-12-26 01:54:39 +01:00 |
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ebd753d48e
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Added org-mode files in common
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2020-12-26 01:47:55 +01:00 |
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4146264c2e
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Added exponential of matrix
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2020-12-17 19:52:09 +01:00 |
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3c27ec0c10
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Added exponential of matrix
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2020-12-17 12:55:11 +01:00 |
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b7add6b2b6
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Added transpose
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2020-12-16 12:03:20 +01:00 |
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51b1d0d002
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Better tests
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2020-12-07 14:12:35 +01:00 |
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59980ed51c
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Add MP2
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2020-12-07 13:52:56 +01:00 |
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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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