Emmanuel Giner
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316bc009c1
|
renaming done for dft
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2020-04-07 12:25:00 +02:00 |
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Emmanuel Giner
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1aab926b66
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beginning to reorganise stuffs
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2020-04-07 12:19:17 +02:00 |
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Emmanuel Giner
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87b4eab907
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added cas_based_on_top
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2020-04-07 11:42:29 +02:00 |
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Emmanuel Giner
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2fc294cd56
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properly added basis_correction
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2020-04-07 11:03:19 +02:00 |
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Emmanuel Giner
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51cf96a506
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added mu_of_r
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2020-04-07 11:01:24 +02:00 |
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Emmanuel Giner
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c4ded9dcfb
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added basis correction and test
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2020-04-06 15:06:16 +02:00 |
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Emmanuel Giner
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659d095a56
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Merge pull request #100 from QuantumPackage/dev
Dev
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2020-04-06 00:52:26 +02:00 |
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a0e55498da
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Fixed never stopping FCI
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2020-04-06 00:03:59 +02:00 |
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Emmanuel Giner LCT
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6db77c320b
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parallel sections for dft_utils_in_r
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2020-04-05 13:58:17 +02:00 |
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Emmanuel Giner
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408af98512
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renaming in functionals/sr_pbe.irp.f
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2020-04-02 16:24:33 +02:00 |
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Emmanuel Giner
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25102d79a3
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fixed a bug in two_rdm, added the possibility to Write/Read the all_states active 2 rdm
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2020-04-02 14:22:01 +02:00 |
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Emmanuel Giner LCT
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7ea6226a47
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Merge branch 'dev' into cleaning_dft
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2020-03-31 19:03:41 +02:00 |
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Emmanuel Giner LCT
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a659174451
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cleaned some dirty non ascii character
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2020-03-31 18:40:20 +02:00 |
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Emmanuel Giner
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b85f60627f
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cleaning in functionals
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2020-03-31 14:25:01 +02:00 |
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Emmanuel Giner
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506f1cb094
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modified pbe.irp.f
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2020-03-31 14:13:49 +02:00 |
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Emmanuel Giner
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7bd7b6294c
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removed small bug
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2020-03-30 19:30:29 +02:00 |
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Emmanuel Giner
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063720a6b7
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Merge remote-tracking branch 'origin/dev' into cleaning_dft
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2020-03-30 18:34:03 +02:00 |
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Emmanuel Giner
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f4fa819249
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cleaning in dft
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2020-03-30 17:40:24 +02:00 |
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Emmanuel Giner
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9d2d00f040
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more cleaning in functionals
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2020-03-30 16:00:50 +02:00 |
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Emmanuel Giner
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192854f771
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minor cleaning in dft_utils_in_r
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2020-03-27 18:06:31 +01:00 |
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Emmanuel Giner
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0a6ad5f6de
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removed stupid bug in src/dft_utils_one_e/utils.irp.f
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2020-03-27 14:34:38 +01:00 |
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Emmanuel Giner
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f51aa26d2b
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Bug seems fixed in casscf ... ?
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2020-03-25 16:13:26 +01:00 |
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Emmanuel Giner
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8f7e7ff264
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bug in CASSCF
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2020-03-25 16:01:20 +01:00 |
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Emmanuel Giner
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bd51efc011
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added all_but_del_orb in a clean way
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2020-03-24 12:01:21 +01:00 |
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b4d6ffeffa
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en - ne
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2020-03-24 09:32:16 +01:00 |
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82e184c516
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Rename e_n - n_e
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2020-03-24 09:09:54 +01:00 |
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Emmanuel Giner
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50123076a0
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cleaning and renamed a lot of stuffs in dft and density matrices
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2020-03-23 01:19:30 +01:00 |
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Emmanuel Giner
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26474d9c46
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cleaning in dft_utils_in_r
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2020-03-22 21:59:21 +01:00 |
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Emmanuel Giner
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6d0bcd96ed
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removed some useless cas_dft_one_e_dm
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2020-03-22 20:46:13 +01:00 |
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Emmanuel Giner
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d9bb07a2f2
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renamed two rdm in casscf
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2020-03-22 18:18:18 +01:00 |
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Emmanuel Giner
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2e90197987
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renamed and documented properly all providers for two rdms
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2020-03-22 18:09:04 +01:00 |
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Emmanuel Giner
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7f88580052
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renamed files of routines in 2rdm
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2020-03-22 17:23:21 +01:00 |
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Emmanuel Giner
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570a710de5
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renamed two rdm
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2020-03-22 17:21:49 +01:00 |
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Emmanuel Giner
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6b282c042c
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all 2rdm clean and work with openmp
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2020-03-22 17:15:39 +01:00 |
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Emmanuel Giner
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d96108f772
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openmp for multi state 2rdm work
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2020-03-20 22:20:12 +01:00 |
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Emmanuel Giner
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d7b2714521
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alpha beta 2rdm work for openmp
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2020-03-20 20:32:16 +01:00 |
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Emmanuel Giner
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27ab9ed2d7
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alpha alpha 2rdm work for openmp
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2020-03-20 20:22:48 +01:00 |
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Emmanuel Giner
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068c3fa027
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beginning to put openmp in all_states 2rdm
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2020-03-20 14:36:52 +01:00 |
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Emmanuel Giner
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d04774c435
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still cleaning in two_body_rdm
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2020-03-20 14:30:46 +01:00 |
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Emmanuel Giner
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244831673d
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openmp version of state average dm work
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2020-03-20 11:04:36 +01:00 |
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Emmanuel Giner
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cac0146fe9
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orb range routines omp seem to work
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2020-03-20 10:41:03 +01:00 |
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Emmanuel Giner
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c3f181c454
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only active and full 2 rdms are ok
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2020-03-19 15:57:49 +01:00 |
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95bf96feb9
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2020-03-18 16:43:44 +01:00 |
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646e49a818
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Slowly merging periodic in dev
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2020-03-18 16:35:41 +01:00 |
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44d73d232a
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Merge branch 'dev' into to_merge
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2020-03-18 16:29:48 +01:00 |
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Emmanuel Giner
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3e0ada9538
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beginning the cleaning of two_body_rdm
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2020-03-18 15:13:49 +01:00 |
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be3aa1af71
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Removed divide by zero for travis
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2020-03-18 10:50:16 +01:00 |
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79f47d024b
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First python3 3 working installation
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2020-03-17 18:02:29 +01:00 |
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1a1d73cd6c
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Message for S2 eigenvalues
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2020-03-17 16:14:55 +01:00 |
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d9e2024554
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Cleaning in CIPSI
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2020-03-07 11:41:08 +01:00 |
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22e54cecd1
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Fixed broken filter_integrals in h_apply
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2020-03-06 15:47:33 +01:00 |
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fa258a9bf0
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Merge localhost:qp2 into dev
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2020-03-06 13:57:08 +01:00 |
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2d81db3911
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More stable SCF
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2020-03-06 13:55:37 +01:00 |
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5951d4338a
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More robust SCF
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2020-03-06 13:36:46 +01:00 |
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ac35c8dbbb
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Added f77_zmq_free.h for gfortran
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2020-03-05 14:19:43 +01:00 |
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28578c0562
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use zmq_f77_free.h
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2020-03-05 08:51:39 +01:00 |
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4741f2f544
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Blanks at end of line
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2020-02-27 10:16:27 +01:00 |
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eac877dd44
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Removed dead code
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2020-02-26 23:30:38 +01:00 |
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3cf55e2676
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print_energy.irp.f
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2020-02-26 15:58:14 +01:00 |
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547fea1d58
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Sorted and uniqued REPLACE file
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2020-02-26 09:52:48 +01:00 |
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e4734e9480
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Removed old ZMQ-PT2 routines
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2020-02-26 09:48:31 +01:00 |
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6676c9fa7b
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2020-02-20 20:53:20 +01:00 |
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5c404a21d9
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Merge branch 'master' into dev
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2020-02-20 20:51:32 +01:00 |
|
Kevin Gasperich
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38a92488f6
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Update occ_pattern.irp.f
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2020-02-20 12:49:34 -06:00 |
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56cd9239fd
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Merge pull request #76 from QuantumPackage/features_emsl
Features emsl
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2020-02-12 14:39:15 -06:00 |
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d923ba2752
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Merge branch 'master' into features_emsl
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2020-02-12 14:01:42 -06:00 |
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82e68255b2
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Removed qmcpack specific function
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2020-02-12 13:08:05 -06:00 |
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47eef124ef
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Fixed test file
|
2020-02-05 16:49:59 +01:00 |
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5d6805f926
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Fixing tests
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2020-02-05 14:27:28 +01:00 |
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8af3e708ad
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Fixing tests
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2020-02-05 13:11:04 +01:00 |
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a812993d8c
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Fixed tests
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2020-02-05 11:48:44 +01:00 |
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514b3172fc
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Merge remote-tracking branch 'origin/dev' into features_periodic
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2020-01-13 14:14:01 +01:00 |
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c50707568c
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New weights in selection
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2020-01-07 15:48:37 +01:00 |
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9fd07ced0e
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Merge branch 'master' into dev
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2020-01-07 11:44:20 +01:00 |
|
Anouar Benali
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aded338cc5
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Fix for save_for_qmcpack (#72)
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2020-01-02 13:17:17 -06:00 |
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0da7d27422
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2019-12-17 11:36:20 +01:00 |
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8a7d12efdf
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Fixed
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2019-12-17 11:36:10 +01:00 |
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172e245543
|
Fixed parallel selection with a huge nb of slaves
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2019-12-17 11:27:35 +01:00 |
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0b2fe07290
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New selection scheme with SA, variance and rPT2
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2019-12-17 10:54:03 +01:00 |
|
Kevin Gasperich
|
f65b7c0ead
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minor name change
|
2019-12-09 12:16:48 -06:00 |
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15ab29206c
|
Fixed type conversions
|
2019-12-03 00:15:01 +01:00 |
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eb3a8a679c
|
Working on periodic
|
2019-12-02 19:25:35 +01:00 |
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46d61b4117
|
Added imaginary EZFIO arrays for one-e
|
2019-12-02 18:18:30 +01:00 |
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6d064b9bf0
|
Added ao_one_e_ints_periodic
|
2019-12-02 16:20:11 +01:00 |
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2f3ce3d59a
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2019-12-02 15:01:42 +01:00 |
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cc5543d5bf
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Dynamic Davidson threshold
|
2019-11-26 10:22:07 +01:00 |
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fe56579ae4
|
Safe lapack calls with int32
|
2019-11-21 09:56:30 +01:00 |
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4fa043f9af
|
print
|
2019-11-20 16:47:41 +01:00 |
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b9c828b6a1
|
Merge branch 'bugfix' into dev
|
2019-11-19 19:02:53 +01:00 |
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9a149e4cfb
|
Fixed selection weight on slaves
|
2019-11-19 18:59:34 +01:00 |
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8185c9420e
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Merge branch 'master' into dev
|
2019-11-19 18:07:59 +01:00 |
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55736addf2
|
Update tests
|
2019-11-19 18:07:51 +01:00 |
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bca317a415
|
Optimizations
|
2019-11-19 00:07:21 +01:00 |
|
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08d197ebbb
|
Optimizations
|
2019-11-18 20:06:05 +01:00 |
|
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0f8ea82d68
|
Don't recompute 1st Davidson iteration
|
2019-11-18 15:56:26 +01:00 |
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328672f6be
|
Comments
|
2019-10-30 15:28:46 +01:00 |
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4087f1ebbc
|
Update fci tests
|
2019-10-29 18:00:09 +01:00 |
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35f7b26ec5
|
Fixed bug in get_d0
|
2019-10-29 12:15:20 +01:00 |
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7237e885c3
|
Removed debbuging code
|
2019-10-29 01:26:34 +01:00 |
|
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b7fc1b94a6
|
Fixed bug in singles
|
2019-10-29 01:22:42 +01:00 |
|
