anbenali
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83a9ce67db
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Adding Basis Sets and ECP from NCSU. When available He core ECP are chosen instead of large core. This applies to Na Mg Al Si P S Cl and Ar
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2019-05-24 12:18:48 -05:00 |
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Anthony Scemama
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1d33bd119b
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Merge pull request #39 from QuantumPackage/dev-lcpq
Dev lcpq
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2019-05-16 09:28:46 +02:00 |
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9f7b159fe1
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Merge branch 'dev-lct' into dev-lcpq
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2019-05-15 16:17:26 +02:00 |
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2702d3b023
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removed eqv -> not
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2019-05-15 16:13:41 +02:00 |
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186ca2434f
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Fixed local.rc
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2019-05-15 16:02:41 +02:00 |
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a0f6165ff3
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Changed QP2 logo
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2019-05-15 15:56:21 +02:00 |
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e85a83bad0
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Allow qp_edit to increase n_det
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2019-05-15 15:46:42 +02:00 |
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c994a8872a
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Added flag for small/large core
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2019-05-15 15:46:23 +02:00 |
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098643d22f
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Dynamic weights for better selection
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2019-05-15 12:29:39 +02:00 |
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662d141cd3
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Error msg
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2019-05-15 11:16:59 +02:00 |
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Emmanuel Giner LCT
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7e679b11b1
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modified core_inact_act_virt.irp.f
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2019-05-10 16:00:04 +02:00 |
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Emmanuel Giner LCT
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514975be09
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Merge branch 'dev-lct' of https://github.com/QuantumPackage/qp2 into dev-lct
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2019-05-09 23:58:52 +02:00 |
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Emmanuel Giner LCT
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cc578279e7
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added rotate mos
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2019-05-09 23:58:36 +02:00 |
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Emmanuel Giner LCT
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6673fc40eb
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modified print_ci_vectors
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2019-05-07 12:14:39 +02:00 |
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Emmanuel Giner LCT
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64b4d5d4d7
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Merge branch 'master' into dev-lct
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2019-05-07 11:17:54 +02:00 |
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Emmanuel Giner LCT
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d8a1fa8ad4
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Merge remote-tracking branch 'origin/dev' into dev-lct
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2019-05-07 11:17:34 +02:00 |
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eginer
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0d2a2fe327
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pseudo check of the symmetry
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2019-04-26 17:56:57 +02:00 |
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eginer
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4fd5c4b75b
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added check_sym
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2019-04-26 17:32:52 +02:00 |
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eginer
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0b3c2804a2
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added check_sym
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2019-04-26 17:31:15 +02:00 |
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Emmanuel Giner
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645148d74c
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updated MO_label.mli
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2019-04-17 17:32:07 +02:00 |
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Alice Cuzzocrea
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f64ce601f5
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Merge branch 'master' of https://github.com/QuantumPackage/qp2
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2019-04-12 13:34:55 +02:00 |
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Alice Cuzzocrea
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9804c8bc6e
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Add -lpthread in configure
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2019-04-12 13:34:17 +02:00 |
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eginer
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d27a53b198
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added MCSCF type (for PETER)
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2019-04-11 17:04:49 +02:00 |
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68fc52c219
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Fixing travis
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2019-04-10 19:41:07 +02:00 |
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1a9698301d
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Removed test in reverse
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2019-04-10 18:55:01 +02:00 |
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178a8f5760
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Commented index_reverse and acceleration
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2019-04-10 17:19:44 +02:00 |
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Anthony Scemama
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016de173e1
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Merge pull request #38 from QuantumPackage/master
Fix travis with opam
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2019-04-09 19:14:01 +02:00 |
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Emmanuel Giner
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6352e442ca
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added qp_set_frozen_large_core
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2019-04-09 16:03:54 +02:00 |
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Emmanuel Giner
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400427157d
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added the definition of the input density in the AO basis
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2019-04-09 00:10:01 +02:00 |
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Anthony Scemama
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a43b3a3e71
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Removed ocaml compiler version from configure (#37)
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2019-04-08 10:44:54 -05:00 |
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Emmanuel Giner
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06f9010c12
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Merge branch 'dev' into dev-lct
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2019-04-08 16:16:15 +02:00 |
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Emmanuel Giner
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1228effa85
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minor modifs
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2019-04-08 16:15:13 +02:00 |
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Anthony Scemama
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e9be29933c
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Merge branch 'dev' into master
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2019-04-08 11:37:29 +02:00 |
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a7a280d9a2
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Removed ocaml compiler version from configure
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2019-04-08 10:50:23 +02:00 |
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8deb6ae0d7
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Merge branch 'dev' into dev-lcpq
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2019-04-01 18:03:26 +02:00 |
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1db465d0f9
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Merge branch 'dev-lcpq' of github.com:QuantumPackage/qp2 into dev-lcpq
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2019-04-01 18:03:12 +02:00 |
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b877e032c3
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Merge branch 'master' into dev
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2019-04-01 18:02:55 +02:00 |
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148add1a73
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Fix bug when a blank space precedes program
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2019-04-01 18:02:34 +02:00 |
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Anthony Scemama
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061646976a
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Merge pull request #31 from QuantumPackage/dev-lct
Fixed a bug for the use of X atoms in DFT
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2019-03-28 16:17:25 +01:00 |
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Anthony Scemama
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7f5b9c5495
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Merge pull request #34 from QuantumPackage/dev-lct
Dev lct
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2019-03-28 16:17:11 +01:00 |
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Anthony Scemama
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c23b99da6a
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merge master (#35)
* Updated research.bib
* added no core densities
* Force sexplib version 0.11.0
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2019-03-28 10:09:03 -05:00 |
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a9a4b00afd
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Fixing opam
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2019-03-28 08:56:25 +01:00 |
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d3d8f8731b
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Fixing bwrap
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2019-03-27 22:05:52 +01:00 |
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Emmanuel Giner
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39727d793f
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Merge branch 'master' into dev-lct
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2019-03-27 18:30:18 +01:00 |
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Emmanuel Giner
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7417c736af
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Merge branch 'dev-lcpq' into dev-lct
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2019-03-27 18:30:13 +01:00 |
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Emmanuel Giner
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d616e9c566
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add normalize_dm
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2019-03-27 18:29:08 +01:00 |
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e8d8f73475
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Force sexplib version 0.11.0
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2019-03-27 17:37:35 +01:00 |
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Emmanuel Giner
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37bed49303
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Merge pull request #32 from QuantumPackage/master
Merge master into dev-lct
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2019-03-27 13:42:14 +01:00 |
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Emmanuel Giner
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19cb312097
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Merge branch 'master' into dev-lct
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2019-03-27 13:15:56 +01:00 |
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Emmanuel Giner
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2cd5694e0f
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fixed bug for X atoms in grid DFT
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2019-03-27 13:14:55 +01:00 |
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