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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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d1a0145826
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Atomic shell pair couple org
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2021-01-07 09:21:06 +01:00 |
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934d3de77a
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Atomic shell in org
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2021-01-06 09:03:26 +01:00 |
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475635cf6c
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Better doc
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2021-01-04 23:52:36 +01:00 |
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d2b4928352
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Added gaussian basis
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2021-01-04 23:38:02 +01:00 |
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d28be0df9f
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Added basis org
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2021-01-04 09:19:35 +01:00 |
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f55454899a
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Added logo
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2021-01-01 18:52:29 +01:00 |
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5f3c514c79
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Improved documentation
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2021-01-01 18:35:37 +01:00 |
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fccf76180e
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Improved Makefile
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2021-01-01 18:07:06 +01:00 |
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2c02daf70c
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Added HTML documentation
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2021-01-01 17:06:41 +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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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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