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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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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
|
2020-10-25 13:45:34 +01:00 |
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862a1804a4
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Fixed Maxloc
|
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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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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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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202d00ca3a
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minor change
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2020-09-02 17:09:19 +02:00 |
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d65c2cba57
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Fixed NaN bug in DIIS
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2020-09-02 15:53:56 +02:00 |
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81628a6ae0
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Printing overlap
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2020-09-02 10:47:29 +02:00 |
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7b6c0e13eb
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Changed normalization in PT2
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2020-09-01 01:08:03 +02:00 |
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13abddef2d
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Orthogonalized PT2
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2020-08-31 23:31:10 +02:00 |
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02a2695827
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Removed norm2
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2020-08-31 22:39:40 +02:00 |
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47e7e8869a
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Initialize message in zmq_en_parallel
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2020-08-31 15:28:30 +02:00 |
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5cb15587a2
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Fix bug in zmq_pull
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2020-08-31 15:14:58 +02:00 |
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6141ebd5b8
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Merge branch 'dev' into features_pt2
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2020-08-31 11:37:21 +02:00 |
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614cf3b318
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Fixed NaN bug in DIIS
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2020-08-31 11:37:00 +02:00 |
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e9f1d7576a
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Removed error from type
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2020-08-31 02:12:18 +02:00 |
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93fc49000c
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Fixed PT2
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2020-08-31 00:28:33 +02:00 |
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061e7100ca
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Removed eI
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2020-08-29 12:25:32 +02:00 |
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622aee8bf5
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Introduced overlap
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2020-08-29 10:19:35 +02:00 |
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32dd686f96
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Introduced error bars in variance and norm
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2020-08-29 00:22:48 +02:00 |
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3ec31857f9
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Try to fix travis NaN
|
2020-08-28 23:57:11 +02:00 |
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cf2d78fced
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Cleaned rPT2
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2020-08-28 16:21:32 +02:00 |
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7bde6f7451
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Factorized pt2 data
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2020-08-28 15:44:00 +02:00 |
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e0f17d516b
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Introduced pt2_type
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2020-08-28 14:45:20 +02:00 |
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80b5784941
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Merge pull request #129 from QuantumPackage/dev
Dev
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2020-08-25 10:00:32 +02:00 |
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7cb492ef3c
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Norm -> Norm^2
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2020-08-23 02:07:20 +02:00 |
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Kevin Gasperich
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233f9d8f28
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remove shift by S_z2_Sz (now included in diag_S_mat_elem)
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2020-08-21 12:42:08 -05:00 |
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Kevin Gasperich
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770b4f6628
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compute s_z2_sz in diag_S_mat_elem
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2020-08-21 12:30:14 -05:00 |
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b97a6004d3
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Update cache for travis
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2020-08-07 19:32:36 +02:00 |
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68c9340690
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Merge pull request #114 from QuantumPackage/cleaning_dft
Cleaning dft with minor bugs corrections for md_sr_pbe
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2020-08-07 16:56:49 +02:00 |
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25663a89cd
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Fixed print_energy
|
2020-07-14 15:23:53 +02:00 |
|
Emmanuel Giner
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2a4497d067
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added all the angular integration grid
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2020-06-27 13:31:29 +02:00 |
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Emmanuel Giner
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28605c76b9
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added all possible angular grid points as possible choices
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2020-06-17 13:00:09 +02:00 |
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amandadumi
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dc0d668f38
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changing molden 'Atoms' label to match coordinate units
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2020-06-16 10:57:24 -04:00 |
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ebf49ce789
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Fixed bug in deterministic PT2 for buffer size
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2020-06-13 00:05:11 +02:00 |
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b4bbd01574
|
Fixed determinstic PT2
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2020-06-12 23:45:23 +02:00 |
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Emmanuel Giner
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0850fa6f72
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fixed bug in g0_UEG_mu_inf, src/dft_utils_func/on_top_from_ueg.irp.f
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2020-06-08 15:17:53 +02:00 |
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Emmanuel Giner
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4244e0b27e
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removed FPE in g0_UEG_mu_inf, src/dft_utils_func/on_top_from_ueg.irp.f
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2020-06-08 14:52:23 +02:00 |
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Emmanuel Giner
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f35faaba9c
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fixed the ao effective potential in DFT
|
2020-06-08 14:47:19 +02:00 |
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Emmanuel Giner
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3987b9794d
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removed a lot of floating point exceptions in DFT
|
2020-06-08 12:52:08 +02:00 |
|
Emmanuel Giner
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ff15a50895
|
removed a floating point exception in routines_exc_sr_lda.irp.f
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2020-06-08 12:24:35 +02:00 |
|
Emmanuel Giner
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408257dbfd
|
removed a floating point exception in routines_exc_sr_lda.irp.f
|
2020-06-08 12:00:25 +02:00 |
|
Emmanuel Giner
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7648010331
|
fixed another floating point exception in aos_in_r.irp.f
|
2020-06-08 11:55:44 +02:00 |
|
Emmanuel Giner
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47528188b5
|
fixed floating point exception in AOs
|
2020-06-08 11:50:41 +02:00 |
|
Emmanuel Giner
|
48b0952b55
|
removed floating points exceptions in DFT
|
2020-06-06 18:07:26 +02:00 |
|
Emmanuel Giner
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125294a05a
|
Merge pull request #112 from QuantumPackage/dev
Dev
|
2020-06-06 17:30:40 +02:00 |
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|
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ae01d339df
|
Moved lin_dep_cutoff
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2020-06-04 18:42:44 +02:00 |
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|
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169e19e46a
|
Add state-averaged density
|
2020-05-28 18:05:17 +02:00 |
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|
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4ccb17a5dd
|
Cleaned mo_get for multiple integrals
|
2020-05-28 11:57:12 +02:00 |
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Emmanuel Giner
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8f70c96fac
|
Merge pull request #108 from QuantumPackage/dev
Dev
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2020-05-26 16:38:49 +02:00 |
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|
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811cdf86a6
|
updated tests
|
2020-05-26 11:00:35 +02:00 |
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|
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f536aea568
|
updated tests
|
2020-05-26 09:52:06 +02:00 |
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bdc065a68f
|
Fixing tests
|
2020-05-26 02:52:10 +02:00 |
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465737c85a
|
DIIS stability
|
2020-05-25 23:34:51 +02:00 |
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|
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a460863632
|
DIIS stability
|
2020-05-25 23:32:23 +02:00 |
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5803482a60
|
Fixed NaN in SCF
|
2020-05-25 23:27:38 +02:00 |
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|
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a90b446beb
|
Fixed floating-point exceptions
|
2020-05-25 19:22:10 +02:00 |
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75891f14b7
|
Linear dependencies cutoff
|
2020-05-25 11:31:28 +02:00 |
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|
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9c52a612dd
|
Interatomic distance
|
2020-05-25 09:29:57 +02:00 |
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|
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512525508b
|
Fixed division by zero in RSDFT
|
2020-05-20 11:45:41 +02:00 |
|
Emmanuel Giner LCT
|
346ea702c4
|
minor modifs on basis correction
|
2020-05-19 11:46:29 +02:00 |
|
|
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d4bebb07bc
|
Tuned selection
|
2020-05-15 15:57:34 +02:00 |
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|
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0776f88604
|
Put back psi_average_norm_contrib_sorted in selection, but with 1.d-20
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2020-05-15 15:26:15 +02:00 |
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|
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18d8d45cfc
|
Match PT2 instead of rPT2
|
2020-05-15 15:20:54 +02:00 |
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|
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c614cb3922
|
Fixed conversion
|
2020-05-15 15:12:39 +02:00 |
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ceeef553b1
|
Increased size of strings
|
2020-05-15 14:53:55 +02:00 |
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f07c2fad45
|
Merge branch 'dev' of https://github.com/QuantumPackage/qp2 into dev
|
2020-05-15 14:06:38 +02:00 |
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|
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51fda32648
|
Merge pull request #107 from QuantumPackage/cleaning_dft
Cleaning dft
|
2020-05-15 11:15:40 +02:00 |
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eb91084ee9
|
Merge branch 'dev' of https://github.com/QuantumPackage/qp2 into dev
|
2020-05-13 11:48:20 +02:00 |
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|
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329bcf805b
|
Fixed schwartz screening when integrals are read
|
2020-05-12 22:48:37 +02:00 |
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a62456b238
|
Avoid to provide ao basis when reading integrals
|
2020-05-12 21:57:05 +02:00 |
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91bcfed673
|
Fixed compile error in previous commit
|
2020-05-12 19:10:12 +02:00 |
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|
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08089a4dad
|
Introduced screening.irp.f
|
2020-05-12 18:48:51 +02:00 |
|
Emmanuel Giner
|
e864eb1cf3
|
added the possibility to use no_vvvv integrals from EZFIO
|
2020-05-11 16:04:16 +02:00 |
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|
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602e9e6fe7
|
Working on normf
|
2020-05-11 11:17:03 +02:00 |
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|
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7aa00c1fc3
|
Changed ncsu in ccecp
|
2020-05-07 00:40:26 +02:00 |
|
Emmanuel Giner
|
61df4e01df
|
added shank
|
2020-04-30 19:35:21 +02:00 |
|
Emmanuel Giner
|
b0823fe003
|
added shank
|
2020-04-30 19:14:50 +02:00 |
|
Emmanuel Giner
|
9737de21b7
|
removed spurious dependency
|
2020-04-29 15:11:48 +02:00 |
|
Emmanuel Giner
|
2047abcdb0
|
modifs
|
2020-04-29 14:48:28 +02:00 |
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ef9e61bd24
|
Merge branch 'dev' of https://github.com/QuantumPackage/qp2 into dev
|
2020-04-28 15:49:18 +02:00 |
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Emmanuel Giner
|
92ad3766eb
|
added two_body_dens_rout.irp.f
|
2020-04-27 11:31:24 +02:00 |
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|
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59b05ff39d
|
Merge remote-tracking branch 'origin/cleaning_dft' into dev
|
2020-04-24 17:48:24 +02:00 |
|
Emmanuel Giner
|
47c1bec1d8
|
removed comments for pseudo
|
2020-04-24 16:32:29 +02:00 |
|
Emmanuel Giner
|
32030bc9c6
|
added doc for prim_in_r
|
2020-04-24 16:14:59 +02:00 |
|
Emmanuel Giner
|
792c685df3
|
added prim_in_r
|
2020-04-24 16:12:25 +02:00 |
|
Emmanuel Giner
|
4df9ebf4e0
|
moved pseudo from h_core to v_e_n in order to make it clean for DFT
|
2020-04-24 16:11:11 +02:00 |
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|
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f182626685
|
Fixed Forcing kill message
|
2020-04-23 23:18:12 +02:00 |
|
Emmanuel Giner
|
88031a9968
|
minor modifs for small ot
|
2020-04-23 12:42:06 +02:00 |
|
Emmanuel Giner
|
4c3722f0e6
|
Merge branch 'cleaning_dft' of https://github.com/QuantumPackage/qp2 into cleaning_dft
|
2020-04-23 11:13:16 +02:00 |
|
Emmanuel Giner
|
20a66a79b5
|
added function to compute mu(r) for a cas wave function in a given point in space
|
2020-04-23 11:13:05 +02:00 |
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|
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ddb8f64829
|
Merge lpqlx139:qp2 into dev
Conflicts:
src/zmq/utils.irp.f
|
2020-04-22 01:58:17 +02:00 |
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cbaeecb11f
|
Merge branch 'dev' of https://github.com/QuantumPackage/qp2 into dev
|
2020-04-22 01:57:11 +02:00 |
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f382a275a7
|
Improved selection dynamic weights
|
2020-04-22 01:56:00 +02:00 |
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|
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27369e5df8
|
Commented ZMH_HWM
|
2020-04-21 23:30:37 +02:00 |
|
Emmanuel Giner LCT
|
ee85889a80
|
minor modifs
|
2020-04-21 15:08:10 +02:00 |
|
|
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b1673f66a8
|
istep in davidson_parallel
|
2020-04-21 01:03:57 +02:00 |
|
Emmanuel Giner
|
bef6175ee4
|
minor modifs
|
2020-04-15 17:00:15 +02:00 |
|
Emmanuel Giner
|
e061ab18d9
|
added some functions in on_top_from_ueg.irp.f
|
2020-04-14 17:45:01 +02:00 |
|
Emmanuel Giner
|
316bc009c1
|
renaming done for dft
|
2020-04-07 12:25:00 +02:00 |
|
Emmanuel Giner
|
1aab926b66
|
beginning to reorganise stuffs
|
2020-04-07 12:19:17 +02:00 |
|
Emmanuel Giner
|
87b4eab907
|
added cas_based_on_top
|
2020-04-07 11:42:29 +02:00 |
|
Emmanuel Giner
|
2fc294cd56
|
properly added basis_correction
|
2020-04-07 11:03:19 +02:00 |
|
Emmanuel Giner
|
51cf96a506
|
added mu_of_r
|
2020-04-07 11:01:24 +02:00 |
|
Emmanuel Giner
|
c4ded9dcfb
|
added basis correction and test
|
2020-04-06 15:06:16 +02:00 |
|
Emmanuel Giner
|
659d095a56
|
Merge pull request #100 from QuantumPackage/dev
Dev
|
2020-04-06 00:52:26 +02:00 |
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|
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a0e55498da
|
Fixed never stopping FCI
|
2020-04-06 00:03:59 +02:00 |
|
Emmanuel Giner LCT
|
6db77c320b
|
parallel sections for dft_utils_in_r
|
2020-04-05 13:58:17 +02:00 |
|
Emmanuel Giner
|
408af98512
|
renaming in functionals/sr_pbe.irp.f
|
2020-04-02 16:24:33 +02:00 |
|
Emmanuel Giner
|
25102d79a3
|
fixed a bug in two_rdm, added the possibility to Write/Read the all_states active 2 rdm
|
2020-04-02 14:22:01 +02:00 |
|
Emmanuel Giner LCT
|
7ea6226a47
|
Merge branch 'dev' into cleaning_dft
|
2020-03-31 19:03:41 +02:00 |
|
Emmanuel Giner LCT
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a659174451
|
cleaned some dirty non ascii character
|
2020-03-31 18:40:20 +02:00 |
|
Emmanuel Giner
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b85f60627f
|
cleaning in functionals
|
2020-03-31 14:25:01 +02:00 |
|
Emmanuel Giner
|
506f1cb094
|
modified pbe.irp.f
|
2020-03-31 14:13:49 +02:00 |
|
Emmanuel Giner
|
7bd7b6294c
|
removed small bug
|
2020-03-30 19:30:29 +02:00 |
|
Emmanuel Giner
|
063720a6b7
|
Merge remote-tracking branch 'origin/dev' into cleaning_dft
|
2020-03-30 18:34:03 +02:00 |
|
Emmanuel Giner
|
f4fa819249
|
cleaning in dft
|
2020-03-30 17:40:24 +02:00 |
|
Emmanuel Giner
|
9d2d00f040
|
more cleaning in functionals
|
2020-03-30 16:00:50 +02:00 |
|
Emmanuel Giner
|
192854f771
|
minor cleaning in dft_utils_in_r
|
2020-03-27 18:06:31 +01:00 |
|
Emmanuel Giner
|
0a6ad5f6de
|
removed stupid bug in src/dft_utils_one_e/utils.irp.f
|
2020-03-27 14:34:38 +01:00 |
|
Emmanuel Giner
|
f51aa26d2b
|
Bug seems fixed in casscf ... ?
|
2020-03-25 16:13:26 +01:00 |
|
Emmanuel Giner
|
8f7e7ff264
|
bug in CASSCF
|
2020-03-25 16:01:20 +01:00 |
|
Emmanuel Giner
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bd51efc011
|
added all_but_del_orb in a clean way
|
2020-03-24 12:01:21 +01:00 |
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|
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b4d6ffeffa
|
en - ne
|
2020-03-24 09:32:16 +01:00 |
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|
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82e184c516
|
Rename e_n - n_e
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2020-03-24 09:09:54 +01:00 |
|
Emmanuel Giner
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50123076a0
|
cleaning and renamed a lot of stuffs in dft and density matrices
|
2020-03-23 01:19:30 +01:00 |
|
Emmanuel Giner
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26474d9c46
|
cleaning in dft_utils_in_r
|
2020-03-22 21:59:21 +01:00 |
|
Emmanuel Giner
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6d0bcd96ed
|
removed some useless cas_dft_one_e_dm
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2020-03-22 20:46:13 +01:00 |
|
Emmanuel Giner
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d9bb07a2f2
|
renamed two rdm in casscf
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2020-03-22 18:18:18 +01:00 |
|
Emmanuel Giner
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2e90197987
|
renamed and documented properly all providers for two rdms
|
2020-03-22 18:09:04 +01:00 |
|
Emmanuel Giner
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7f88580052
|
renamed files of routines in 2rdm
|
2020-03-22 17:23:21 +01:00 |
|
Emmanuel Giner
|
570a710de5
|
renamed two rdm
|
2020-03-22 17:21:49 +01:00 |
|
Emmanuel Giner
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6b282c042c
|
all 2rdm clean and work with openmp
|
2020-03-22 17:15:39 +01:00 |
|
Emmanuel Giner
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d96108f772
|
openmp for multi state 2rdm work
|
2020-03-20 22:20:12 +01:00 |
|
Emmanuel Giner
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d7b2714521
|
alpha beta 2rdm work for openmp
|
2020-03-20 20:32:16 +01:00 |
|
Emmanuel Giner
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27ab9ed2d7
|
alpha alpha 2rdm work for openmp
|
2020-03-20 20:22:48 +01:00 |
|
Emmanuel Giner
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068c3fa027
|
beginning to put openmp in all_states 2rdm
|
2020-03-20 14:36:52 +01:00 |
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Emmanuel Giner
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d04774c435
|
still cleaning in two_body_rdm
|
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 |
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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
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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 |
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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
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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 |
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Kevin Gasperich
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f65b7c0ead
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minor name change
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2019-12-09 12:16:48 -06:00 |
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15ab29206c
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Fixed type conversions
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2019-12-03 00:15:01 +01:00 |
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eb3a8a679c
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Working on periodic
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2019-12-02 19:25:35 +01:00 |
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46d61b4117
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Added imaginary EZFIO arrays for one-e
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2019-12-02 18:18:30 +01:00 |
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