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24bd5c0de9
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Error message fixed
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2020-10-14 17:13:13 +02:00 |
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3d4383d2b3
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Linux
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2020-10-14 17:09:07 +02:00 |
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7af5a35157
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bug in makefile debug
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2020-10-14 16:02:09 +02:00 |
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96254cd22d
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remove examples dir
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2020-10-14 15:07:35 +02:00 |
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bad6a5a51f
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merge eDFT in QuAcK
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2020-10-14 09:44:03 +02:00 |
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cb2f4bc24b
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remove old dft grid
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2020-10-14 09:27:42 +02:00 |
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60c55aa94a
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dfac
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2020-10-14 08:41:01 +02:00 |
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a65817ce3f
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fix make_ninja
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2020-10-14 08:31:37 +02:00 |
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5b62486bf7
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fix ninja
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2020-10-14 08:22:48 +02:00 |
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1b93413299
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dfac
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2020-10-13 21:22:56 +02:00 |
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7562686ea3
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mol
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2020-10-13 21:10:49 +02:00 |
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92ba237c47
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rm xcinfo
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2020-10-13 20:59:41 +02:00 |
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a415a301d4
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int directory
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2020-10-13 20:59:03 +02:00 |
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e05ac0a1e8
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makefile
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2020-10-13 13:49:04 +02:00 |
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77fde3560c
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makefile
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2020-10-13 13:47:13 +02:00 |
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a5bd9c218b
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ninja
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2020-10-13 13:44:24 +02:00 |
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cd4f187c9b
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xyz files
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2020-10-12 14:30:00 +02:00 |
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2b95251386
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install libxc
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2020-10-12 14:25:30 +02:00 |
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9707f6829f
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GoDuck qcaml
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2020-10-12 13:06:41 +02:00 |
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c68ff7c18d
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Add multipole integrals in qcaml-tools
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2020-10-12 09:00:18 +02:00 |
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ba958ff550
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Better CLI
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2020-10-11 22:26:37 +02:00 |
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ade70d4062
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Finished quack_input
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2020-10-11 21:54:30 +02:00 |
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3658c4d597
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Added quack_integrals
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2020-10-11 21:24:26 +02:00 |
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b3d89ac0f2
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qcaml makefile
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2020-10-10 11:36:02 +02:00 |
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530f85c7a8
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QCaml basis set OK
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2020-10-10 11:30:40 +02:00 |
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85fd543d1b
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clean up pCCD
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2020-10-08 17:19:48 +02:00 |
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1c50739c98
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Add quack-input.ml
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2020-10-08 11:52:49 +02:00 |
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44e2b80a69
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Setup QCaml
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2020-10-08 10:12:14 +02:00 |
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1abe13c86d
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Done with UACFDT
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2020-10-07 22:51:30 +02:00 |
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efbe27068e
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unrestricted ACFDT
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2020-10-07 18:26:24 +02:00 |
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3a6142a70b
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bug fix in sf-BSE-dyn
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2020-10-06 16:53:14 +02:00 |
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dbd15c2dae
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bug fix in sf-BSE-dyn
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2020-10-06 16:15:47 +02:00 |
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9212d69aa2
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fix bug for zero electrons
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2020-10-06 15:24:24 +02:00 |
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e203b3c711
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clean up
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2020-10-06 14:28:52 +02:00 |
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27663d2146
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clean up
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2020-10-06 14:26:37 +02:00 |
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3433e3f99e
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sf-BSE
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2020-10-06 14:24:54 +02:00 |
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73e6c58852
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S^2 spin flip almost OK
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2020-10-05 23:00:56 +02:00 |
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3d2ca7529f
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spin flip for CIS and TDHF almost done
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2020-10-05 16:58:19 +02:00 |
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75ece830a6
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clean up oscillator strength
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2020-10-04 14:22:38 +02:00 |
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8879a6c14e
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RPA -> LR
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2020-10-04 13:58:55 +02:00 |
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563aff8286
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dipole UHF OK
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2020-10-04 12:40:44 +02:00 |
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5a3c224513
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dipole RHF OK
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2020-10-04 09:36:03 +02:00 |
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ac6b92d169
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S^2 for ground state OK
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2020-10-03 22:16:38 +02:00 |
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c15ea00351
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CIS(D) sligntly faster
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2020-10-02 13:42:21 +02:00 |
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69a0b5193d
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slow CIS(D) correction (in spinorbital basis)
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2020-10-01 23:05:23 +02:00 |
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ac66ae8ea2
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corrected bug in spin flip
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2020-09-30 15:02:48 +02:00 |
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680f4cb0e2
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debugging sf
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2020-09-30 09:59:18 +02:00 |
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11f0ded287
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UBSE dynamic OK for spin-conserving transitions
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2020-09-30 00:13:47 +02:00 |
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30cc8afea8
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IntPak in tgz
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2020-09-30 00:11:45 +02:00 |
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2a498658b3
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major modification for makefiles
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2020-09-30 00:10:57 +02:00 |
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