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bf96d8c0c8
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Renamed disk_access_nuclear_repulsion
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2019-07-23 14:54:03 +02:00 |
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d9a88399d1
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Merge branch 'master' into dev
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2019-07-09 17:15:41 +02:00 |
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e0b06889c8
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Cleaning
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2019-07-09 17:15:30 +02:00 |
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a6c95879de
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Merge pull request #50 from QuantumPackage/bugfix
Fix bug with deterministic PT2
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2019-07-09 14:34:11 +02:00 |
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3763767f77
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Fix bug with deterministic PT2
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2019-07-09 13:40:06 +02:00 |
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3967b197fa
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Biblio
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2019-07-03 08:29:59 +02:00 |
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4f7eefccfd
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2019-07-01 12:15:04 +02:00 |
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2794b889d5
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Fixed travis
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2019-07-01 12:14:52 +02:00 |
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e6eb789ab3
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Dev lcpq (#49)
* Add energy components
* Fixed beta_rs
* Update do_single_excitation
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2019-06-17 17:12:17 -05:00 |
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b28273ce8d
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Merge branch 'dev-lct' of github.com:QuantumPackage/qp2 into dev-lct
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2019-06-15 00:46:29 +02:00 |
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Emmanuel Giner LCT
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f877b41ef5
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added kinetic density
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2019-06-15 00:45:51 +02:00 |
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Emmanuel Giner LCT
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35f7f7b773
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added scan functional
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2019-06-15 00:45:51 +02:00 |
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191d8ff0af
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Added qp_tunnel
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2019-06-15 00:43:09 +02:00 |
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7cb3321152
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2019-06-15 00:42:04 +02:00 |
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6479c294e8
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Updated documentation
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2019-06-15 00:29:13 +02:00 |
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51f81843a6
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Updated documentation
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2019-06-15 00:20:35 +02:00 |
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Emmanuel Giner LCT
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a6bff0220f
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added kinetic density
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2019-06-13 19:07:01 +02:00 |
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Emmanuel Giner LCT
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244b130a72
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added scan functional
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2019-06-13 15:58:04 +02:00 |
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Anthony Scemama
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5d6a3201fe
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Merge pull request #48 from QuantumPackage/master
Merge release version
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2019-06-11 11:53:47 +02:00 |
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Anthony Scemama
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2026a1d11f
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Merge pull request #46 from QuantumPackage/dev-lct
Dev lct
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2019-06-11 11:16:33 +02:00 |
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da0ce1e11f
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Added bibtex entry
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2019-06-11 10:47:03 +02:00 |
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Emmanuel Giner LCT
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c568f0b943
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Merge branch 'master' into dev-lct
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2019-06-08 16:40:13 +02:00 |
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Emmanuel Giner LCT
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de0802a56d
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Merge branch 'dev-lcpq' into dev-lct
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2019-06-08 16:39:38 +02:00 |
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Emmanuel Giner LCT
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ff4f6d1c98
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modifs in ec_lyp
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2019-06-08 16:39:12 +02:00 |
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Anthony Scemama
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231b071d78
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Merge pull request #45 from QuantumPackage/dev-lcpq
Dev lcpq
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2019-06-08 16:24:33 +02:00 |
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22ab996d00
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Merge branch 'anbenali-Fix_Bug_ECP'
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2019-06-08 15:52:55 +02:00 |
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00375418e5
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Merge branch 'Fix_Bug_ECP' of https://github.com/anbenali/qp2 into anbenali-Fix_Bug_ECP
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2019-06-08 15:52:33 +02:00 |
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cf4f9990bc
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Updated citation.ccf
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2019-06-08 15:44:18 +02:00 |
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c7dedf49ed
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More efficient multi-state selection
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2019-06-08 15:14:57 +02:00 |
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4c5759fe6f
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Modified README
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2019-06-08 15:14:38 +02:00 |
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c7ef5fc8c7
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Fixed tests
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2019-06-05 18:57:17 +02:00 |
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3c6b417ae7
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Type conversion
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2019-06-05 18:00:04 +02:00 |
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9c028127a0
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Updated configure
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2019-06-05 17:48:19 +02:00 |
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ab10efa313
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Merge branch 'dev-lcpq' of github.com:QuantumPackage/qp2 into dev-lcpq
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2019-06-05 17:39:13 +02:00 |
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f36629173d
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Updated configure
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2019-06-05 17:39:01 +02:00 |
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8a127a9bab
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added selection_weight to fci slave
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2019-06-05 17:34:36 +02:00 |
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8cdcd08579
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Merge branch 'dev-lcpq' of github.com:QuantumPackage/qp2 into dev-lcpq
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2019-06-05 17:28:46 +02:00 |
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720a63aadf
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Bubblewrap and libcap install scripts
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2019-06-05 17:28:15 +02:00 |
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b71579ab43
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Moved print_e_components
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2019-06-05 16:17:53 +02:00 |
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7c285bddf3
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Printing of components of energy:
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2019-06-05 15:38:05 +02:00 |
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453cfa0b65
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Improved weights
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2019-06-05 15:07:36 +02:00 |
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Emmanuel Giner LCT
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71c186e67a
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added gradients of the squared of the total density
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2019-06-04 19:35:09 +02:00 |
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04ca07a540
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Modified weighted selection for exp
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2019-06-04 18:13:52 +02:00 |
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f514ba0acd
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Fixed bug in deterministic variance
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2019-06-04 18:11:50 +02:00 |
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bd9816d6e3
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Fixed ZMQ stalling because of pseudo_sym
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2019-06-04 18:10:56 +02:00 |
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6455b281ff
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Compiles
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2019-06-04 11:56:06 +02:00 |
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a1c9ec2503
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Merge branch 'dev-lcpq' of github.com:QuantumPackage/qp2 into dev-lcpq
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2019-06-04 11:39:11 +02:00 |
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4a72ca6b12
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Added switch for multiple selection weights, including variance
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2019-06-04 11:20:00 +02:00 |
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ce0a5f4e70
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Added selection factor
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2019-06-04 11:16:20 +02:00 |
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e53e7585f9
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Fixed rPT2 small bug
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2019-06-04 11:15:43 +02:00 |
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