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78741169d8
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Merge branch 'master' of github.com:LCPQ/quantum_package into LCPQ-master
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2017-06-26 19:59:37 +02:00 |
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45cafb9000
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Removed do_pt2_end for do_pt2
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2017-06-26 19:12:44 +02:00 |
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17dd70e86d
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Cleaning
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2017-06-26 18:27:52 +02:00 |
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5f357ee68b
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Working on Slater dressing
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2017-06-26 18:11:49 +02:00 |
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ddcc1a5e51
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Merge branch 'master' of github.com:LCPQ/quantum_package
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2017-06-26 09:30:09 +02:00 |
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Anthony Scemama
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a59a6b002c
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Create fci_zmq_pt2 for PR #203
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2017-06-26 09:29:14 +02:00 |
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3756b0a26a
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Added mo_energies as diff of expectation values of ionized wfs
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2017-06-23 15:18:19 +02:00 |
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7eb7e2134a
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Working on dressing
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2017-06-20 19:26:14 +02:00 |
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Thomas Applencourt
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73de13320b
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Merge pull request #201 from scemama/master
DIIS in HF + Fixed FCI bugs (correlation_ratio)
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2017-06-19 10:03:14 -05:00 |
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22e08fa6d6
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Fixed bug
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2017-06-19 11:14:03 +02:00 |
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1814e2f3e7
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Merge branch 'master' of github.com:scemama/quantum_package
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2017-06-19 09:43:01 +02:00 |
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14158742bf
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Review
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2017-06-19 09:42:52 +02:00 |
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Anthony Scemama
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fb66363edd
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Merge branch 'master' into master
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2017-06-16 18:43:17 +02:00 |
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1d1d680bdd
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Update Travis
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2017-06-16 18:28:05 +02:00 |
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19fa7dc257
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Update Travis to trusty
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2017-06-16 18:07:27 +02:00 |
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bee9f60769
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Fixed DIIS
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2017-06-16 17:48:09 +02:00 |
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783c890dbe
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Fixed SCF
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2017-06-16 15:59:23 +02:00 |
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7b55cfad05
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Cusp dressing almost OK
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2017-06-16 15:35:52 +02:00 |
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7a2acd04ea
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Errors in QPtypes
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2017-06-13 13:25:33 +02:00 |
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e986a3cd44
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Introduced mo_class in EZFIO
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2017-06-13 12:20:55 +02:00 |
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b65846597a
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Fixed bugs in dressing
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2017-06-12 16:31:34 +02:00 |
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7ccd2c962c
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Merge branch 'master' of github.com:scemama/quantum_package
Conflicts:
plugins/read_integral/read_integrals_mo.irp.f
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2017-06-08 22:16:42 +02:00 |
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4cb4d5e416
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Working on Slater dressing
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2017-06-08 22:15:42 +02:00 |
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Anthony Scemama
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6625918d1f
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Merge (#54)
* Fix #194
* Fix Read Integral (#197)
* Fix read_integrals
* Fix mo_mono_ints
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2017-06-08 21:31:43 +02:00 |
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Thomas Applencourt
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d533eb50c1
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Fix Read Integral (#197)
* Fix read_integrals
* Fix mo_mono_ints
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2017-06-08 21:30:39 +02:00 |
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9242ca4584
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read_integrals works
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2017-06-08 11:19:35 +02:00 |
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ed0336a85b
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SlaterDressed
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2017-06-08 10:25:42 +02:00 |
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ab626735de
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Valgrind OK with dsyevr
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2017-06-07 23:31:41 +02:00 |
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c23ca86017
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Introduced DSYEVR
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2017-06-07 23:05:00 +02:00 |
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5f9e60668c
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Fixing travis
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2017-06-07 22:19:27 +02:00 |
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df92bd52e4
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Fixing travis
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2017-06-07 21:56:46 +02:00 |
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c49720fdae
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Trying to fix travis
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2017-06-06 00:51:40 +02:00 |
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b2e978c170
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Trying to fox travis
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2017-06-06 00:39:35 +02:00 |
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d54d64ded8
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Trying to fix travis
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2017-06-06 00:26:47 +02:00 |
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7e1ada6338
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Raised rcond in DIIS
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2017-06-06 00:15:01 +02:00 |
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94828d8fb8
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Removed dsyevd
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2017-06-03 01:23:59 +02:00 |
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2ce0e5d490
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Fixed Travis
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2017-06-03 01:14:20 +02:00 |
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7bd75d687b
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Safer dsyevd
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2017-06-03 00:45:44 +02:00 |
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badf770d2b
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Fixed travis
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2017-06-03 00:21:42 +02:00 |
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d27d69fbb8
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Merge branch 'master' of github.com:scemama/quantum_package
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2017-06-03 00:09:39 +02:00 |
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f3ce7d3cfb
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Fine tuned SCF
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2017-06-03 00:09:02 +02:00 |
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de4ba1961f
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Finalized DIIS
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2017-06-02 23:53:44 +02:00 |
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54b5e86608
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Fixed for closed shells
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2017-06-02 22:49:42 +02:00 |
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d56c998b2a
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Merge branch 'master' of github.com:pfloos/quantum_package into titou
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2017-06-02 14:58:06 +02:00 |
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e15fbd2371
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Almost working
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2017-06-02 14:56:34 +02:00 |
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bd14aac9bf
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(T)
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2017-06-02 01:15:29 +02:00 |
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673747d530
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Changed Primitive.ml into GaussianPrimitive.ml
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2017-05-31 23:47:18 +02:00 |
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840fe12c9d
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Fixed JM-MRPT2
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2017-05-31 19:03:49 +02:00 |
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4fe9c8d844
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Fixed wrong assert
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2017-05-31 17:50:59 +02:00 |
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9c234b2d46
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Minor changes in mp2
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2017-05-31 02:34:54 +02:00 |
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