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05b943f6ed
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Made Crtl-C Ctrl-C in trex.org ;-)
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2024-05-24 10:14:45 +02:00 |
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effc14cb7d
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Fix #156
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2024-05-23 17:58:41 +02:00 |
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Abdallah Ammar
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02abbfdf76
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Add oscillating orbitals
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2024-05-14 15:19:46 +02:00 |
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1117a5b407
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Added kpoint to MO group (#138)
* Added kpoint to MO group
* Added k-vector info
* Created json blocks
* Added k-point weights
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2024-05-13 17:06:18 +02:00 |
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3df234004b
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Fixed CI
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2024-03-20 15:02:18 +01:00 |
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3d00494a1b
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Typo
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2024-03-20 14:51:37 +01:00 |
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0d4a0cd353
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Added row- and column- major orderings in documentation
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2024-03-20 14:49:58 +01:00 |
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7fa481882b
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Fixed formulas for NAOs
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2024-03-13 14:25:02 +01:00 |
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Otto Kohulak
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0a488e16bc
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Fix errors in latex formating of equations in Numerical orbitals
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2024-03-13 13:59:57 +01:00 |
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dd7147e4e0
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Added 1e and 2e transition density matrices for GammCor
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2024-02-16 14:43:35 +01:00 |
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0ad057f77b
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Fixed string -> str in Jastrow
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2023-10-11 13:08:15 +02:00 |
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joguenzl
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1faa478025
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Rename numgrid -> nao_grid
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2023-06-05 16:59:20 +02:00 |
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joguenzl
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b2e16cea1c
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Merge branch 'TREX-CoE:master' into master
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2023-05-30 14:38:58 +02:00 |
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joguenzl
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e62dde53be
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Expand NAO documentation
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2023-05-30 10:24:58 +02:00 |
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joguenzl
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c5516b0afb
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Fix upper vs. lower case
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2023-05-25 13:01:24 +02:00 |
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joguenzl
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b7d9f32bfb
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Change NAO 'kinetic energy' fields to 'Laplacian'
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2023-05-16 14:13:45 +02:00 |
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efd7fab7ed
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state_id is an index+added energy
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2023-05-12 01:33:57 +02:00 |
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joguenzl
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fb97b44a5f
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Initial support for numerical atom-centered orbitals
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2023-03-31 13:01:51 +02:00 |
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1adaec0da0
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Update pseudo documentation
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2023-03-28 10:40:49 +02:00 |
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2465293581
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Fixed documentation
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2023-02-28 09:44:09 +01:00 |
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d63bc67892
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Fixed RDMs in documentation
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2023-02-27 15:47:52 +01:00 |
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d37f4d6610
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Improved documentation
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2023-02-17 17:41:36 +01:00 |
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87035ba5c8
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Removed RDM down-up which was redundant with up-down
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2023-02-14 15:27:25 +01:00 |
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9355609ced
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Rewrote HDF5 detection
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2023-01-13 15:47:23 +01:00 |
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e2d8cd1972
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Added reciprocal space vectors
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2023-01-10 18:48:30 +01:00 |
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0c9a9ffc4a
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Typo
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2023-01-08 12:09:42 +01:00 |
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0f401b0bf0
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Typo
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2023-01-07 13:07:17 +01:00 |
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f6184620f1
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Corrections on Jastrow mu
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2023-01-06 19:58:54 +01:00 |
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Abdallah Ammar
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664fcbbb95
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Jmu added
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2023-01-06 18:48:07 +01:00 |
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52a00468c0
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For Abdallah
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2023-01-04 18:26:03 +01:00 |
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52d45c1e51
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Fixed dim and better restructuration
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2023-01-03 19:28:00 +01:00 |
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484ef632e7
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Documentation
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2023-01-03 12:04:05 +01:00 |
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202fb0be1f
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Fix documentation
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2023-01-02 17:03:42 +01:00 |
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899d64d5bf
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Integrated amplitudes
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2023-01-02 16:16:13 +01:00 |
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cc27375b15
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Fix Typo
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2023-01-02 16:13:01 +01:00 |
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23b6c9008a
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Added Jastrow group and reorganize data
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2023-01-02 16:01:51 +01:00 |
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4ed30a3c7a
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Merge pull request #99 from TREX-CoE/add-grid
Add grid group
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2022-12-27 17:08:00 +01:00 |
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3b1b85f095
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revert 'periodic'
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2022-12-27 17:05:58 +01:00 |
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1451a94eaa
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Improved documentation
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2022-12-26 13:27:45 +01:00 |
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bab56408e1
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Added plane waves
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2022-12-26 13:15:16 +01:00 |
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d5b68b0460
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Merge branch 'slater'
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2022-12-05 14:51:21 +01:00 |
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0b0ec5e1c0
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Fixed dimensions
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2022-12-02 09:46:30 +01:00 |
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98bb2d6b4f
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Added Integrals and renamed functions
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2022-12-01 17:27:36 +01:00 |
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71604e1d16
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Added Cholesky-decomposed 2RDM
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2022-11-30 17:18:36 +01:00 |
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3b8a0d64e3
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Added r_power for Slater integrals
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2022-10-29 17:21:55 +02:00 |
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cb7956ef83
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Rename datatype buffer -> buffered
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2022-10-04 15:56:19 +02:00 |
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7b95a0195a
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Add current_label and file_name attributed to state group
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2022-10-04 15:50:33 +02:00 |
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99d0ef70bd
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Remove excited state switch for I/O and add state_id
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2022-09-28 10:22:56 +02:00 |
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6ba8c5ddc3
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Buffered floats v1: determinant tests pass
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2022-09-27 19:56:09 +02:00 |
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d060acdd8e
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Add grid group
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2022-09-20 14:40:31 +02:00 |
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