Emmanuel Giner
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4a6f7a3a92
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added some stuffs for foboscf
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2021-04-08 20:37:17 +02:00 |
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bpradines
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1935cc845e
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removed nan in density_for_dft when no beta electrons
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2021-03-30 14:58:21 +02:00 |
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Emmanuel Giner
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c1669181b2
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minor changes
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2021-03-15 17:40:37 +01:00 |
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bpradines
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3e551e1537
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added dipole moments in determinants
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2021-02-26 10:48:26 +01:00 |
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bpradines
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d6d8b0586c
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added basis_correction/print_su_pbe_ot.irp.f
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2021-02-26 10:18:42 +01:00 |
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Emmanuel Giner
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f630a0aa4f
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erge branch 'cleaning_dft' of https://github.com/QuantumPackage/qp2 into cleaning_dft
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2021-01-19 19:04:09 +01:00 |
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bpradines
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acd9192aa4
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fixed bug in weird dependence of mu(r)
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2021-01-19 19:01:52 +01:00 |
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bpradines
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e5da77577f
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removed stupid dependency on the AO integrals in basis_correction
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2021-01-14 11:05:03 +01:00 |
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Emmanuel Giner
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7874e4f037
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removed useless arrays for two_rdm
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2021-01-07 14:24:44 +01:00 |
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Emmanuel Giner
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970f846a4d
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changed the read/write two_rdm
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2021-01-07 14:20:11 +01:00 |
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Emmanuel Giner
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5b8580fe2d
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some cleaning
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2021-01-02 15:40:03 +01:00 |
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Emmanuel Giner
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aa0c44959c
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removed stupid dependency in basis_set_correction
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2020-11-09 18:30:10 +01:00 |
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Emmanuel Giner
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25b99f1799
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Merge pull request #140 from QuantumPackage/dev
Dev
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2020-11-08 18:29:38 +01:00 |
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Emmanuel Giner
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2a6581b5fa
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merged alors
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2020-11-08 18:27:57 +01:00 |
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Emmanuel Giner
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6652da23f5
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removed symmetry bug in a-b-2-RDM : warning it has no impacts on any quantity as long as all the elements of the two-rdm were used
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2020-11-08 18:26:54 +01:00 |
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Emmanuel Giner
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bdbb082079
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fixed a little bun in src/utils/one_e_integration.irp.f
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2020-11-08 17:53:37 +01:00 |
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96f26a3516
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Fixed threshold_from_pt2
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2020-11-08 17:11:27 +01:00 |
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750c227e23
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Introduced pt2_min_parallel_tasks
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2020-11-08 16:52:39 +01:00 |
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9f49da3936
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Fixed rPT2 broken in prev commit
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2020-11-08 16:15:32 +01:00 |
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b0f85476fe
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Merge branch 'dev' into features_pt2
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2020-11-07 14:35:10 +01:00 |
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Emmanuel Giner
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bd8fcdb030
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removed stupid bug in utils/one_e_integration.irp.f
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2020-11-02 17:24:35 +01:00 |
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Emmanuel Giner
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2c33bca408
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minor changes
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2020-10-28 11:24:32 +01:00 |
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827a3976fc
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Fix travis
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2020-10-26 16:43:17 +01:00 |
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e33bd5060d
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Moved CASSCF into qp_plugins_scemama
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2020-10-26 13:42:36 +01:00 |
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cbc33201a2
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Test files
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2020-10-25 13:45:34 +01:00 |
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862a1804a4
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Fixed Maxloc
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2020-10-24 14:11:04 +02:00 |
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b148408938
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Fixed maxloc
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2020-10-23 16:58:07 +02:00 |
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28cb4a5167
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Change default in davidson
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2020-10-23 11:35:45 +02:00 |
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Emmanuel Giner
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c545098af0
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added tools/huckel_guess.irp.f
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2020-10-19 12:20:14 +02:00 |
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Emmanuel Giner
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01b1ee3273
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fixed bug in laplacians
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2020-10-07 11:03:23 +02:00 |
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88b798fe22
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Added randomized SVD routines
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2020-09-30 20:48:27 +02:00 |
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e838868181
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Fixed Schwartz and added banned-excitations
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2020-09-25 15:14:56 +02:00 |
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161517e0ea
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Using max instead of sum in pt2
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2020-09-23 19:21:19 +02:00 |
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82e4299ad6
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Introduced nxn diagonalization for PT2
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2020-09-23 18:58:07 +02:00 |
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Emmanuel Giner
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ee267e27e9
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minor modifs
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2020-09-21 15:38:26 +02:00 |
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Emmanuel Giner
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03445e1a6e
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added hcore_guess in tools
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2020-09-11 12:53:06 +02:00 |
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Emmanuel Giner
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9453f8e416
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Merge pull request #131 from QuantumPackage/dev
Dev
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2020-09-11 12:49:24 +02:00 |
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f0454b5b34
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Print format of PT2
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2020-09-03 23:14:08 +02:00 |
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f9a80810c3
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Merge olympe:qp2 into dev
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2020-09-03 18:29:30 +02:00 |
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0a5f3ac330
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PT2 overlap
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2020-09-03 18:12:58 +02:00 |
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5fcdbe12df
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Print overlap in deterministic PT2
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2020-09-03 17:21:13 +02:00 |
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07785a6db1
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Print overlap in deterministic PT2
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2020-09-03 17:13:26 +02:00 |
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8c75ad6cfa
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Prints
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2020-09-03 17:08:45 +02:00 |
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fd7825ea74
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Changed default weight_selection to 1
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2020-09-03 16:16:16 +02:00 |
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c07232aae3
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Introduce <PT2_i|PT2_j> in PT2
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2020-09-03 11:09:25 +02:00 |
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42b74b743f
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Stupid typo
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2020-09-03 09:27:24 +02:00 |
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6f61e50ba5
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Merge branch 'master' into dev
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2020-09-02 18:53:35 +02:00 |
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1cbb3d2fe6
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Replaced overlap bby pt2 matrix
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2020-09-02 18:50:30 +02:00 |
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e2e500dad8
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Merge pull request #134 from QuantumPackage/bugfix
Fixed NaN bug in DIIS
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2020-09-02 18:48:45 +02:00 |
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202d00ca3a
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minor change
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2020-09-02 17:09:19 +02:00 |
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