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82a285774c
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Bug in psi_det N_det psi_coef
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2014-10-28 17:16:51 +01:00 |
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523793d39f
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If external libs are missing (cryptokit), run 'make external_libs' in ocaml dir
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2014-10-27 22:08:45 +01:00 |
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adadc45efa
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Added lock on selection buffer
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2014-10-27 15:33:22 +01:00 |
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f95fee22bf
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Checking map_integrals.irp.f
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2014-10-27 12:40:30 +01:00 |
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Manu
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4beca8f42d
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Starting work on DDCI
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2014-10-24 19:28:54 +02:00 |
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Thomas APPLENCOURT
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ed977defac
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Write good format for the ezfio mo_classif
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2014-10-22 09:59:50 +02:00 |
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Thomas APPLENCOURT
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410f564a04
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Remove one useless if in N_det
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2014-10-21 09:40:46 +02:00 |
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7f76f8e2c6
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Added Input_determinants.ml
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2014-10-20 12:19:12 +02:00 |
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fea8dfd891
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Updated save_for_qmcchem (mo_classif)
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2014-10-17 15:07:07 +02:00 |
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fd5f3dfcff
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Logfactorial for binom
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2014-10-16 23:13:38 +02:00 |
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f79d6dd622
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Optimized provides in if statements
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2014-10-15 15:19:34 +02:00 |
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8343697d6f
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Removed touch in copy_H_apply_buffer_to_wf
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2014-10-15 14:06:47 +02:00 |
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85709d2fd4
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Eigenstate of S^2 OK
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2014-10-15 10:08:00 +02:00 |
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5119450119
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Accelerated openmp selection
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2014-10-14 17:30:30 +02:00 |
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f18f96e76e
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Integrals AO not recalcaulated if not necessary
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2014-10-10 14:59:03 +02:00 |
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12d6f6a568
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Added ocaml qp_run
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2014-10-10 00:26:49 +02:00 |
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c1d8e6d29a
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Corrected bug when reading basis set
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2014-10-09 12:26:17 +02:00 |
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Anthony Scemama
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72c8a93249
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Corrected NEEDED_MODULES
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2014-10-09 10:36:29 +02:00 |
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1f17af5306
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NEEDS IRPF90 1.4.1 -- Cleaned all PROVIDEs
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2014-10-08 23:24:55 +02:00 |
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0ee2a47d2e
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Improved qpackage command
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2014-10-08 23:06:47 +02:00 |
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692eba018d
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Options n_states_diag in ezfio corrected
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2014-10-08 13:14:51 +02:00 |
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45d9331cd7
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Merge branch 'master' of github.com:LCPQ/quantum_package
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2014-10-08 12:00:45 +02:00 |
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e7b81a11de
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Added qp_print.ml
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2014-10-07 19:33:11 +02:00 |
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Manu
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590cc9574b
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Working on S^2
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2014-10-07 16:23:19 +02:00 |
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Manu
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8718f5fd35
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minor changes
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2014-10-06 15:49:16 +02:00 |
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0a8ebcfbd3
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Test fock orb
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2014-10-04 09:28:35 +02:00 |
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34d81fc372
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MO to AO and AO to MO subroutines
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2014-10-03 15:24:04 +02:00 |
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9a439a25ac
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Added progress bar
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2014-10-02 01:06:13 +02:00 |
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444c45a06b
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Forgot file
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2014-10-01 21:00:57 +02:00 |
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3cc8fca451
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Fixed issue #12
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2014-09-29 20:36:48 +02:00 |
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609cc1b7a4
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Accelerated AO integrals
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2014-09-26 19:17:00 +02:00 |
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9485610d5d
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Vector aligned accelerates AO integrals
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2014-09-26 14:52:27 +02:00 |
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79457c87fb
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15% acceleration in AOs
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2014-09-26 14:35:39 +02:00 |
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1efb1c3687
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Gained another 21% on AO integrals
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2014-09-25 00:35:24 +02:00 |
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56df7257af
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35% acceleration of AO integrals
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2014-09-24 17:53:52 +02:00 |
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f99c4c16cf
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Small HF acceleration
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2014-09-22 23:41:19 +02:00 |
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466fb8eb50
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Safer thresholds in integrals
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2014-09-22 22:00:42 +02:00 |
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8842c1ff76
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Direct integral driven HF
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2014-09-22 21:02:10 +02:00 |
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636d6b2e0d
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Hartree-Fock is lightning fast
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2014-09-22 20:19:56 +02:00 |
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de866cf780
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Merge branch 'master' into HF_accel
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2014-09-22 18:26:56 +02:00 |
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0f6cecccfa
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HF small Acceleration
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2014-09-22 18:26:22 +02:00 |
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eb25d52e22
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Not working
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2014-09-20 23:45:18 +02:00 |
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3918134a4f
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Added Schrwartz screening
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2014-09-19 11:35:53 +02:00 |
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1316735589
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Added key -> i,j,k,l function in maps
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2014-09-19 11:32:45 +02:00 |
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ef46f87bc6
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Accelerated Hartree-Fock
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2014-09-19 02:01:06 +02:00 |
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0fb8c3b7ae
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xyz to ezfio works
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2014-09-18 17:01:43 +02:00 |
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Anthony Scemama
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3c0bdc9572
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Added truncate_wf
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2014-09-17 12:27:04 +02:00 |
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Anthony Scemama
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9bce6b8a2e
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Added default for n_int in ocaml
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2014-09-17 11:49:00 +02:00 |
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cb509d2d93
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Changing qp_set_mo_class.ml. Not finished yet
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2014-09-16 18:58:42 +02:00 |
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17c71c3162
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Selectors and generators default -> 0.999 of norm
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2014-09-06 01:04:48 +02:00 |
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cf475aedf7
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Acceleration
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2014-09-06 00:51:55 +02:00 |
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b2e65031e6
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Acceleration : parallelism of PT2
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2014-09-05 23:55:03 +02:00 |
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563a8bea4d
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Added xyz types in symmetry (ocaml)
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2014-08-27 16:38:13 +02:00 |
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9bffc0883b
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Added molecule in ocaml
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2014-08-24 20:00:26 +02:00 |
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96de00ea77
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Removed check_output in update_README.py
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2014-08-24 17:22:12 +02:00 |
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Manu
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1229781220
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Bug in map_integrals.irp.d fixed
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2014-08-21 11:14:30 +02:00 |
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Manu
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8a966ed732
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Bug fixed in perturbation_projected_sc2
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2014-08-16 19:00:29 +02:00 |
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Manu
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6f805d17d5
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CISD_SC2_selection with n_det_max_cisd_sc2, pt2_max and do_pt2_end
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2014-08-16 16:06:27 +02:00 |
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942b9339c6
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Added ezfio_defaults in data
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2014-07-29 14:23:33 +02:00 |
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61771af83a
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Removed H_apply_threshold
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2014-07-29 12:11:26 +02:00 |
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590c5628e4
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setup_environment.sh bug solved
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2014-07-28 14:09:55 +02:00 |
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Manu
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ce7ee6cc6f
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Fixed bug in FCI
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2014-07-16 15:35:51 +02:00 |
|
Manu
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a282c8d4ae
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Wall_0
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2014-07-16 14:03:05 +02:00 |
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275fe6aca8
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test.irp.f is now checked
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2014-07-14 18:52:32 +02:00 |
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8fe64c8b9b
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Corrected tests in AOs
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2014-07-14 18:45:10 +02:00 |
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a9f871cd49
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Hartree-Fock fixed when ao_num /= mo_tot_num
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2014-07-14 17:38:03 +02:00 |
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|
849c57e6d9
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Changed control-C to sig_usr2
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2014-07-14 17:10:50 +02:00 |
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Manu
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c9929fb92d
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Merge branch 'master' of github.com:LCPQ/quantum_package
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2014-07-12 12:21:12 +02:00 |
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Manu
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8bb8e1f7c2
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CIS_DT cleaned, add Full_ci/parameters.irp.f
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2014-07-12 12:20:53 +02:00 |
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7fed44c5ad
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Started to introduce coarray Fortran in integrals
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2014-07-10 02:33:46 +02:00 |
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Manu
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762fbd41cc
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parameters.irp.f
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2014-07-09 22:44:42 +02:00 |
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17c157a1f3
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save wavefunction general merged
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2014-07-09 14:52:42 +02:00 |
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Manu
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964a245737
|
add CIS full for starting with CIS wave function
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2014-07-09 00:41:08 +02:00 |
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Manu
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23351d6896
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do not read wf systematic
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2014-06-27 10:16:40 +02:00 |
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Manu
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985562b645
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Merge branch 'master' of github.com:LCPQ/quantum_package
Conflicts:
src/MOGuess/NEEDED_MODULES
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2014-06-26 15:02:33 +02:00 |
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974636b265
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Generators were broken in previous commit
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2014-06-26 09:30:06 +02:00 |
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ff86d51c5f
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Hartree-Fock works well
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2014-06-25 14:58:58 +02:00 |
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Manu
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fee0041769
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Merge branch 'master' of github.com:LCPQ/quantum_package
Conflicts:
src/MOGuess/NEEDED_MODULES
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2014-06-25 00:14:04 +02:00 |
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Manu
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3956533b84
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add NEEDED_MODULES in MOguess
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2014-06-25 00:13:17 +02:00 |
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f3fc0fdb8a
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Natural orbitals implemented
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2014-06-20 18:35:26 +02:00 |
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0fb0b9e2ec
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Put do_mono/diexcitations in generate_h_apply.py
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2014-06-20 15:23:04 +02:00 |
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62a5e15126
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Merge branch 'master' of github.com:LCPQ/quantum_package
Conflicts:
src/Hartree_Fock/HF_density_matrix_ao.irp.f
src/Hartree_Fock/mo_SCF_iterations.irp.f
src/MOs/cholesky_mo.irp.f
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2014-06-19 22:42:49 +02:00 |
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12c47364ca
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Better Hartree-Fock
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2014-06-19 22:38:35 +02:00 |
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89a7e3a644
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DIIS on the way...
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2014-06-19 17:58:45 +02:00 |
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270dc053fa
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Bug in generators
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2014-06-12 23:02:41 +02:00 |
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42d8b4c404
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Improved Hartree-Fock
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2014-06-12 22:08:53 +02:00 |
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3beea8d230
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Added mo_occ and mo_density_matrix providers
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2014-06-12 16:37:22 +02:00 |
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40df4452cf
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Added missing NEEDED_MODULES
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2014-06-12 16:21:20 +02:00 |
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ba3caadcc2
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Added Cholesky MO routine
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2014-06-12 16:20:07 +02:00 |
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Manu
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09b43e57e0
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add CID, CID_selected, CID_SC2_selected, just for fun ...
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2014-06-11 00:44:07 +02:00 |
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Manu
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69c38b2b24
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Merge branch 'master' of github.com:LCPQ/quantum_package
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2014-06-10 23:08:47 +02:00 |
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5818f4f255
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Bug corrected in saved wave function
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2014-06-09 00:34:36 +02:00 |
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fd5a6ce174
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Merge branch 'master' of github.com:LCPQ/quantum_package
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2014-06-08 23:58:00 +02:00 |
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0385ded0e4
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Restart does not work
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2014-06-08 00:22:43 +02:00 |
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33e8f41268
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Save wavefunction
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2014-06-07 22:07:50 +02:00 |
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5c7a4da88d
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Setup environment repaired
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2014-06-07 16:44:37 +02:00 |
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Manu
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4896d1cc8a
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Merge branch 'master' of github.com:LCPQ/quantum_package
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2014-06-06 16:22:59 +02:00 |
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Manu
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503cea9378
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add threshold_convergence_SC2
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2014-06-06 16:22:54 +02:00 |
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103a3d92f4
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Acceleration for single ref methods
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2014-06-06 16:19:14 +02:00 |
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7e0b254c48
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Introduced ib_jb pairs in H_apply
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2014-06-06 14:51:00 +02:00 |
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