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52e458602d
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Added Phi_S and Natural transition MOs with thibaudetienne
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2017-09-14 19:34:42 +02:00 |
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Anthony Scemama
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6542a97be4
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Update EZFIO.cfg
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2017-09-14 13:52:32 +02:00 |
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f42ffa7784
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Fixed integral8
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2017-09-14 12:43:18 +02:00 |
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1e40552708
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Cleaning
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2017-09-14 11:36:27 +02:00 |
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2da264acd1
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Fixed OCaml
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2017-09-13 20:44:12 +02:00 |
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972147dc6f
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Fixed MOGuess
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2017-09-13 18:23:20 +02:00 |
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53bca8fc92
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Fixed EZFIO.cfg
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2017-09-13 17:37:54 +02:00 |
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202a5ac1a2
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Fixed warning
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2017-09-13 17:24:29 +02:00 |
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a5ff15f459
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Introduced Phi_S
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2017-09-13 16:51:46 +02:00 |
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eed7cc8c14
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Fixed
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2017-09-13 09:06:32 +02:00 |
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485ffb4bef
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ao_to_mo is broken
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2017-09-12 01:57:45 +02:00 |
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fa58b656f8
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Fixed AOs to MOs
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2017-09-11 23:48:52 +02:00 |
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f2cb73f006
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Increased integrals cache to 128 MOs
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2017-08-20 12:27:08 +02:00 |
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26c03c052f
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N_int_max changed
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2017-08-12 14:49:16 +02:00 |
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Thomas Applencourt
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edcfa8be85
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Merge pull request #209 from scemama/master
Fix lot of Anouar bug !
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2017-07-14 19:38:41 -05:00 |
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2beeb454a4
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Solved bug for large calculations
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2017-07-15 01:44:42 +02:00 |
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24725e60e6
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Removed memory bottleneck
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2017-07-14 21:49:32 +00:00 |
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85862811ad
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Truncation in QMC and 4-idx
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2017-07-14 01:26:00 +00:00 |
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67da0834f5
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Correct annoying QMC bug
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2017-07-14 03:12:46 +02:00 |
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Thomas Applencourt
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0483b7c3a0
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Update EZFIO.cfg
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2017-07-12 18:50:15 -05:00 |
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Anthony Scemama
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f3b2bea214
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Merged QMC modules (#208)
* Fixed mmap
* Truncated wf a la QMC=Chem
* Merged QmcChem and qmcpack modules
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2017-07-12 23:58:45 +02:00 |
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64343b63a4
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Truncated wf a la QMC=Chem
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2017-07-12 23:44:37 +02:00 |
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31efb20a18
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Fixed mmap
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2017-07-12 23:23:46 +02:00 |
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e1e786033c
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Merge branch 'master' of github.com:scemama/quantum_package
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2017-07-12 19:56:54 +02:00 |
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7842351f85
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Fixed bug in mmap
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2017-07-12 19:55:21 +02:00 |
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3f6ea94fa3
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Added None flag in save_natorb
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2017-07-12 01:34:18 +02:00 |
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676aea2dfd
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Fixed ao_ortho_canonical
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2017-07-05 13:00:19 +02:00 |
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fea4176820
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save
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2017-07-03 15:31:03 +02:00 |
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c2cbe390e1
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Fixed ddcc1a5
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2017-06-26 20:59:59 +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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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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22e08fa6d6
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Fixed bug
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2017-06-19 11:14:03 +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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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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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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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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9242ca4584
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read_integrals works
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2017-06-08 11:19:35 +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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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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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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0fdd35c934
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Fixed MP2_wf
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2017-05-31 02:03:29 +02:00 |
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scemama
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7cd0804147
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Fixed
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2017-05-27 23:31:05 +02:00 |
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12d7dafa2f
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Fixed Davdison parallel
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2017-05-26 14:00:41 +02:00 |
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00d0e39193
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Fixed CAS_SD parallel
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2017-05-24 17:28:50 +02:00 |
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b0930741b7
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Fixed Davidson with int8 messages
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2017-05-24 17:13:03 +02:00 |
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scemama
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70d52c126a
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Larges messages for 100M
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2017-05-24 15:24:20 +02:00 |
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0ae7dfc224
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Accelerated OCaml Psi messages
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2017-05-18 18:53:55 +02:00 |
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