Emmanuel Giner
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3e12b2f359
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Handling of two different mo and ao integrals map
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2017-04-17 12:41:00 +02:00 |
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Emmanuel Giner
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bf2e02dc9d
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beginning to clean erf integrals
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2017-04-16 22:49:38 +02:00 |
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Emmanuel Giner
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1bb2d5ebcd
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Trying to handle two sets of integrals
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2017-04-15 19:15:10 +02:00 |
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Emmanuel Giner
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5da6b38206
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Merge branch 'master' of https://github.com/eginer/quantum_package
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2017-04-14 19:23:19 +02:00 |
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Emmanuel Giner
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63b59f7d30
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med
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2017-04-14 19:10:18 +02:00 |
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Emmanuel Giner
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59cb6c4402
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added core integrals
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2017-04-14 19:08:39 +02:00 |
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Emmanuel Giner
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1df5dced1e
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KS LDA is okay
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2017-04-14 17:33:35 +02:00 |
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Emmanuel Giner
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5b8175e818
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DFT begins to work with lda
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2017-04-14 12:50:27 +02:00 |
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Emmanuel Giner
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226ca23af8
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DFT integration works for non overlapping densities
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2017-04-14 01:16:21 +02:00 |
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Emmanuel Giner
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b0a3c73b89
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fixed the factor 2 in lebedev
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2017-04-13 18:32:14 +02:00 |
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Emmanuel Giner
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03c50ebd2f
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merged with toto
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2017-04-13 16:27:08 +02:00 |
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Emmanuel Giner
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dab0f90731
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beginning to debug dft
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2017-04-13 14:55:10 +02:00 |
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2d9b3573b1
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Inactives deactivated in MRCC
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2017-04-13 00:47:44 +02:00 |
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e0183e998c
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Fixed CASSD
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2017-04-12 20:23:04 +02:00 |
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11aeaa91c7
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Removed integer*2
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2017-04-12 19:50:56 +02:00 |
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1d6593a288
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pedantic changes
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2017-04-12 19:29:21 +02:00 |
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1f96871534
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Fixed memory bugs
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2017-04-12 18:44:20 +02:00 |
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7af4c3705b
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Fixed travis
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2017-04-12 16:07:29 +02:00 |
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4103b1d3e1
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Bug in pt2 stoch
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2017-04-12 15:32:02 +02:00 |
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ae7b7024de
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Corrcted output in pt2_stoch
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2017-04-12 15:11:47 +02:00 |
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174144f357
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pt2_stoch
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2017-04-12 15:08:41 +02:00 |
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d89cbacca5
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Compiles with gfortran
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2017-04-12 15:05:48 +02:00 |
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06efe7ca16
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Added -state option to qp_edit
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2017-04-12 14:46:12 +02:00 |
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a9f225ef89
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Added delay in ZMQ
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2017-04-10 16:43:17 +02:00 |
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c22289ece5
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Delay in zmq
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2017-04-10 16:21:35 +02:00 |
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386b83a2ae
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Reduced nb of threads
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2017-04-08 21:11:24 +02:00 |
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93f750d38f
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Fixed density matrix
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2017-04-07 18:01:57 +02:00 |
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f5903b960c
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Debug in davidson
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2017-04-01 00:14:09 +02:00 |
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60164de0c0
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Accelerated selection
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2017-03-30 01:13:27 +02:00 |
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Emmanuel Giner
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65a7de3182
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minor modifs
mend
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2017-03-27 15:29:19 +02:00 |
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Emmanuel Giner
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6e91ca9104
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minor modifs
mend
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2017-03-27 15:28:20 +02:00 |
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Emmanuel Giner
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c289a410f7
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merged toto
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2017-03-27 15:15:46 +02:00 |
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3d21999c7e
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ZMQ checks
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2017-03-25 11:57:06 +01:00 |
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Emmanuel Giner
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7fb1132b86
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strange things in MRPT
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2017-03-24 22:49:59 +01:00 |
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Emmanuel Giner
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3c9c51ad12
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merged
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2017-03-24 22:32:52 +01:00 |
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Emmanuel Giner
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89ae9650aa
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minor changes
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2017-03-24 22:31:06 +01:00 |
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2cd4a513dc
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Accelerated Davidson MRCC
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2017-03-23 15:41:27 +01:00 |
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78198688ef
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Perturbative Triples
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2017-03-23 14:48:21 +01:00 |
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Emmanuel Giner
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11172c8439
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Minor changes
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2017-03-20 17:27:23 +01:00 |
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57c5892d47
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Plumbing
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2017-03-20 16:53:09 +01:00 |
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Emmanuel Giner
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f188250b24
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merged files
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2017-03-20 16:34:57 +01:00 |
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Emmanuel Giner
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3b8239976a
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minor modifs in FOBOCI
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2017-03-20 16:21:00 +01:00 |
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767906a051
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Localized MOs
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2017-03-20 12:11:54 +01:00 |
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99bcc9c04a
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Removed OpenMP in pseudos
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2017-03-17 18:45:52 +01:00 |
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Emmanuel Giner
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cf55bf8093
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Merge branch 'master' of https://github.com/eginer/quantum_package
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2017-03-17 16:23:03 +01:00 |
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Emmanuel Giner
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3426fdc10a
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minor changes
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2017-03-17 16:20:37 +01:00 |
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Emmanuel Giner
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d93d28360f
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added track_orb.irp.f
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2017-03-17 16:17:34 +01:00 |
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010afbc4f6
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Perturbative triples deactivated
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2017-03-17 12:17:05 +01:00 |
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Emmanuel Giner
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65fb9bce6e
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Merge branch 'master' of https://github.com/eginer/quantum_package
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2017-03-17 11:50:43 +01:00 |
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Emmanuel Giner
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dd981ed4e9
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Merge branch 'master' of https://github.com/eginer/quantum_package
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2017-03-17 11:47:11 +01:00 |
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