Thomas Applencourt
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0199837d2c
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Merging...
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2015-04-21 17:51:30 +02:00 |
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Thomas Applencourt
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2090015c61
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Merge pull request #10 from TApplencourt/master
Merge with master
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2015-04-21 18:00:32 +02:00 |
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Thomas Applencourt
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cda3a5ee9c
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Working !
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2015-04-21 17:43:03 +02:00 |
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Thomas Applencourt
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fbab2d613e
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New version of int.f90 for big alpha but not to much
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2015-04-21 10:23:03 +02:00 |
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Thomas Applencourt
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bf997c5583
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Add all the mising file...
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2015-04-20 18:42:52 +02:00 |
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Thomas Applencourt
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8054b1e58a
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New version of int.f90 for big alpha but not to much
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2015-04-20 17:17:36 +02:00 |
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Thomas Applencourt
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3e2a3dfe0e
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Put ezfio_filanme in output_
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2015-04-20 15:41:19 +02:00 |
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Thomas Applencourt
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3b59fca0c7
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Add EZFIO.cfg in determinants
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2015-04-20 15:20:38 +02:00 |
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Thomas Applencourt
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78d42e2455
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Add ezfio_dir to optional keyword in EZFIO.cfg
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2015-04-20 09:48:38 +02:00 |
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Thomas Applencourt
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db558258b2
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Remove WILL be DELETED and change ezfio_with_default in concequance
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2015-04-20 09:11:12 +02:00 |
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030c89b957
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Solved True/true problem
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2015-04-19 16:45:31 +02:00 |
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Thomas Applencourt
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1fc1124d95
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Remove open mp and add tmp array
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2015-04-16 09:41:16 +02:00 |
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Thomas Applencourt
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b964301fd6
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Put all the same size and allocate in int.f90
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2015-04-14 16:14:58 +02:00 |
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Thomas Applencourt
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4a82305042
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Print debug for n !!
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2015-04-14 09:26:58 +02:00 |
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2b4f760e34
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Accelerated spindeterminants
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2015-04-14 02:00:58 +02:00 |
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Anthony Scemama
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38716d2e88
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Merge pull request #7 from LCPQ/master
Merge with V2
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2015-04-13 23:50:51 +02:00 |
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Thomas Applencourt
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79ee1f5a08
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Working for the LOCAL part of NaCl
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2015-04-13 18:50:37 +02:00 |
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Thomas Applencourt
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268b252e11
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Working for Li2 but with **WARNING** bad convergence in int_prod_bessel
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2015-04-13 18:38:46 +02:00 |
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Thomas Applencourt
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25f3b2ee01
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Working for Li2 but with **WARNING** bad convergence in int_prod_bessel
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2015-04-13 15:04:27 +02:00 |
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Thomas Applencourt
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e07351c729
|
Pseduo readme
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2015-04-13 13:36:01 +02:00 |
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Thomas Applencourt
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70de4546b8
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Merge pull request #8 from TApplencourt/master
Merge
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2015-04-13 13:44:22 +02:00 |
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Thomas Applencourt
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5947026af0
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Fix update_README.py
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2015-04-13 10:55:48 +02:00 |
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Thomas Applencourt
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e4b4871cb5
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Remove fancy_type pickled when Make veryclean is call
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2015-04-13 09:57:17 +02:00 |
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Thomas Applencourt
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92ce14a9b0
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true -> True for the convention
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2015-04-13 09:51:36 +02:00 |
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38c10bd390
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psi_svd_matrix built in parallel
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2015-04-11 13:13:44 +02:00 |
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7d7626df53
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Cleaning
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2015-04-10 19:32:35 +02:00 |
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Thomas Applencourt
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0e9f78d51d
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Merge #2
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2015-04-10 18:13:06 +02:00 |
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Thomas Applencourt
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6958490a02
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Merge
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2015-04-10 18:10:03 +02:00 |
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Thomas Applencourt
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1abca0aa68
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Trying to merge
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2015-04-10 18:05:47 +02:00 |
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47d913a9ce
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Fixed CAS-SD
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2015-04-10 17:26:07 +02:00 |
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Thomas Applencourt
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c1d69942c0
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working bug ugly pot_ao_ints
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2015-04-10 16:02:21 +02:00 |
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6ac88cf789
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Forgot file
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2015-04-10 11:06:33 +02:00 |
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44e4cbe4b3
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Forgot file
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2015-04-10 10:37:07 +02:00 |
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Thomas Applencourt
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1cb79a58a4
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Realy ugly (need to use create_ez and set alpha and beta), but working
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2015-04-10 09:43:28 +02:00 |
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17126c779e
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Forgt EZFIO.cfg file
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2015-04-10 00:45:09 +02:00 |
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8bb2c8c898
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Removed debug in connected_to_ref.irp.f
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2015-04-10 00:44:12 +02:00 |
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b5b211aaea
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MRCC is parallelized
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2015-04-09 23:59:06 +02:00 |
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0f2bdedb90
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Moves psi_cas in Dets
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2015-04-09 22:32:25 +02:00 |
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99e63935d4
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MRCC works
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2015-04-09 21:46:37 +02:00 |
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102bbb0b4f
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Lots of minor fixes
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2015-04-09 21:46:28 +02:00 |
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dd1a51af63
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CAS-SD and CAS-SD selected
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2015-04-09 10:57:15 +02:00 |
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Thomas Applencourt
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64ea60c727
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Working Local
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2015-04-07 16:59:42 +02:00 |
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Thomas Applencourt
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cca5ebc404
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Move need.irp.f into MonoInts
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2015-04-07 14:24:05 +02:00 |
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dcd9310033
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Solved problem with lowercases
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2015-04-07 10:50:37 +02:00 |
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Thomas Applencourt
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ef65e3e513
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New int.f90 working with A=B=C
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2015-04-07 10:27:22 +02:00 |
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9b2324ae51
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Solved problem with lowercases
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2015-04-07 10:17:38 +02:00 |
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Thomas Applencourt
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5240e59d40
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Mv Pseudo in MonoInts
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2015-04-07 08:48:10 +02:00 |
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Thomas Applencourt
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37e049ea1a
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Add ezfio support
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2015-04-03 18:44:08 +02:00 |
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fe3c2bb875
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Minor changes
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2015-04-03 14:26:14 +02:00 |
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Thomas Applencourt
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e5c2d5ee65
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add michel routine
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2015-04-03 13:34:27 +02:00 |
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3a00a533f2
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Merge branch 'master' of git://github.com/TApplencourt/quantum_package into TApplencourt-master
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2015-04-03 12:39:03 +02:00 |
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Thomas Applencourt
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26e41d52a5
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Fix conflicts
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2015-04-02 15:04:18 +02:00 |
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Thomas Applencourt
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2a58db3f77
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Fix conflicts
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2015-04-02 15:03:30 +02:00 |
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b797a9ed69
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Merge branch 'master' of git://github.com/LCPQ/quantum_package
Conflicts:
src/NEEDED_MODULES
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2015-04-02 12:08:13 +02:00 |
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Anthony Scemama
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98f2454592
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Merge pull request #3 from TApplencourt/master
BiInt => Bi_elec_integrales and many minor bug
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2015-04-02 12:04:10 +02:00 |
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2204bc4aba
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Corrected CAS-SD bug
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2015-04-02 11:40:16 +02:00 |
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c8c64a76ff
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Renamed psi_generators in psi_det_generators
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2015-04-02 10:26:45 +02:00 |
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a95adca2c7
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Working on MRCC
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2015-04-02 10:13:33 +02:00 |
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Thomas Applencourt
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1b6a3d74a1
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Add print into output on cisd_sc2_selection.irp.f
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2015-04-01 15:50:34 +02:00 |
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Thomas Applencourt
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780b0276ee
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Amelioration of unit test
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2015-04-01 14:56:52 +02:00 |
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Thomas Applencourt
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88db8c9ae6
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Add new type Disk_access (Read Write None)
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2015-04-01 14:14:01 +02:00 |
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ad75f3fd68
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Working on MRCC
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2015-04-01 13:23:02 +02:00 |
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18b038e06d
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Corrected little bugs
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2015-04-01 13:22:00 +02:00 |
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Thomas Applencourt
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855e839c35
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'=' is not alowed in EZFIO.cfg. Ocaml bug
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2015-03-31 11:45:18 +02:00 |
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Thomas Applencourt
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ba805c3d8e
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'=' is not alowed in EZFIO.cfg. Ocaml bug
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2015-03-31 11:41:07 +02:00 |
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Thomas Applencourt
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0a8d393dbc
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BiInt => Bielec_integrals
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2015-03-31 10:51:11 +02:00 |
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Thomas Applencourt
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951a4e35e0
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CISD (SC)^2 into CISD (SC)^2 SELECTED cause is the name of the module
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2015-03-31 09:33:16 +02:00 |
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Anthony Scemama
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98da6c7a3e
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Merge pull request #2 from TApplencourt/master
Add EZFIO.cfg
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2015-03-30 18:59:31 +02:00 |
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Thomas Applencourt
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ac7490635a
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Add EZFIO.cfg to ezfio_generate_ocaml
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2015-03-30 17:36:39 +02:00 |
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Thomas Applencourt
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4c3803f383
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Add mo_guess into EZFIO.cfg
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2015-03-30 16:50:27 +02:00 |
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Thomas Applencourt
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96d69921ff
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Beter doc for ei_handler
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2015-03-30 14:56:00 +02:00 |
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Thomas Applencourt
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580d2a26df
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Merge branch 'master' of github.com:TApplencourt/quantum_package
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2015-03-30 11:59:36 +02:00 |
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Thomas Applencourt
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ed0aaefbea
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Merge pull request #3 from LCPQ/master
Merge
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2015-03-30 12:13:02 +02:00 |
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Thomas Applencourt
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757b785f30
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Fix unit_test
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2015-03-30 11:47:56 +02:00 |
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Thomas Applencourt
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53f473cfae
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Add EZFIO.cfg to Hartree_fock
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2015-03-30 11:17:09 +02:00 |
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be8818538a
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Completed SVD ezfio for QMC=Chem
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2015-03-28 00:15:09 +01:00 |
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Thomas Applencourt
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b281ab1248
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Input need a default, not output !
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2015-03-27 16:56:35 +01:00 |
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Thomas Applencourt
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fe93782666
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ei_handler write Input_full_ci.ml
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2015-03-27 16:12:47 +01:00 |
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3284b9d645
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Added spindeterminants EZFIO routines
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2015-03-27 13:38:44 +01:00 |
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7679af0061
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Improved Hartree-Fock convergence
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2015-03-26 23:57:17 +01:00 |
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ad3a1792a5
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Corrected SegFault with ifort
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2015-03-26 23:38:40 +01:00 |
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Thomas Applencourt
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9d27774df1
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Cleaning of ezfio_generate_provider.py
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2015-03-26 20:26:20 +01:00 |
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a500848a8b
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Improved Ocaml makefile
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2015-03-26 01:35:50 +01:00 |
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951538a01d
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Merge branch 'master' of github.com:scemama/quantum_package
Conflicts:
scripts/ezfio_interface.py
scripts/install_ocaml.sh
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2015-03-26 01:02:12 +01:00 |
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cfb1aac932
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Repaired QP
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2015-03-26 00:44:37 +01:00 |
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6b2496d0ed
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Lots of cleaning in scripts and Makefiles
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2015-03-26 00:33:45 +01:00 |
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Manu
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72eb7905bb
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add the possibility to avoid the skip in the generators with the select_max criterion and add a full_ci_no_skip.irp.f that uses it
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2015-03-25 22:41:49 +01:00 |
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Thomas Applencourt
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7332f5c655
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INPORTANT
Add interface : output or interface : input in EZFIO.cfg
Update INSTALL.md
Clean ezfio_interface.py
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2015-03-25 15:27:35 +01:00 |
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Manu
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07f47915e8
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Merge branch 'master' of https://github.com/LCPQ/quantum_package
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2015-03-25 12:10:50 +01:00 |
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Manu
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29143cbe0a
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Fixed bugs of DDCI
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2015-03-25 12:06:50 +01:00 |
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4e852bf9a5
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Fixed EZFIO.cfg
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2015-03-25 10:54:17 +01:00 |
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8748e8e3f4
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FOrgot EZFIO.cfg
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2015-03-25 09:30:46 +01:00 |
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a6367d4b57
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Introduce ezfio_interface.py and EZFIO.cfg in Full_CI
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2015-03-24 19:52:01 +01:00 |
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85d611c1ba
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Compiles with gfortran. Closes #33
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2015-03-24 09:39:13 +01:00 |
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7015449031
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Beginning work on CASINO interface
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2015-03-23 17:18:48 +01:00 |
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2b4c391c1d
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Cleaning of types in mo integrals
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2015-03-22 20:48:37 +01:00 |
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59045f3f73
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Merge branch 'master' of github.com:LCPQ/quantum_package
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2015-03-20 11:35:45 +01:00 |
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a094629601
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Added Huckel guess and fixed compatibility with new EMSL
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2015-03-20 11:34:24 +01:00 |
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Manu
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3f001ce4cf
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corrected DDCI
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2015-03-20 10:58:24 +01:00 |
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695df46a77
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Accelerated H_core guess O(N4) -> O(N3)
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2015-03-20 09:03:50 +01:00 |
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3205f83db0
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Added SVD test program
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2015-03-20 00:15:58 +01:00 |
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f4fe3c4035
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Added SVD providers and routines
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2015-03-20 00:15:34 +01:00 |
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5c957cf1f2
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Merged eginer-master
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2015-03-19 21:14:52 +01:00 |
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39bf2889ce
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Removed memory bottleneck in CISD SC2
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2015-03-19 14:08:26 +01:00 |
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Manu
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e700670de4
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corrected NEEDED_MODULES in src
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2015-03-18 13:16:53 +01:00 |
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Manu
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31dc7cc641
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add create_excitations.irp.f
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2015-03-18 11:38:55 +01:00 |
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Manu
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f5315414b0
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Merge branch 'master' of https://github.com/LCPQ/quantum_package
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2015-03-18 11:35:39 +01:00 |
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Manu
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6a6c197b9a
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updated NEEDED_MODULES in src repository
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2015-03-18 11:35:16 +01:00 |
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17d7bda91c
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Cleaned output of CISD SC2
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2015-03-17 22:39:11 +01:00 |
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3515cf953b
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Better estimated PT2
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2015-03-16 18:30:38 +01:00 |
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Manu
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a4593d7e17
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DDCI is working from scratch
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2015-03-16 17:33:37 +01:00 |
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Manu
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1291270ee9
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modified minor things in DDCI
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2015-03-16 17:18:52 +01:00 |
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Manu
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0ac8bc5b0b
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add inact bitmask/virtual bitmasks and 2h-2p filter
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2015-03-16 14:39:31 +01:00 |
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487ec77613
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Added CAS_SD and generators_CAS
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2015-03-02 13:58:00 +01:00 |
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b358afb610
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Changed bitmask_reference to bitmask_cas
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2015-03-02 12:06:31 +01:00 |
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c6886056b3
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Bitmasks documentation
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2015-03-02 10:38:06 +01:00 |
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7a71170f5f
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Bitmasks documentation
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2015-03-02 10:32:04 +01:00 |
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fa725b305e
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Bug when N_int > 4 corrected
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2015-02-23 19:24:21 +01:00 |
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b7beac4557
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Added var_pt2_ratio program to stop at a constant ratio variational/(variational+PT2)
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2015-02-23 12:37:43 +01:00 |
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3530cb67d1
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Bug when saving excited states solevd
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2015-02-12 16:36:41 +01:00 |
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8ad5ab45fc
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Bug in irpf90 installation
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2015-01-19 16:37:29 +01:00 |
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Anthony Scemama
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aec0bc01e7
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Update README.rst
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2015-01-19 11:13:28 +01:00 |
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f735a6f7c4
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Added interface for NECI
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2015-01-19 10:41:58 +01:00 |
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b16f2a7e48
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Minor changes
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2015-01-19 10:38:07 +01:00 |
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9676f62674
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A lot of cleaning. Removed CIS_dressed.
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2015-01-15 14:00:00 +01:00 |
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17ee86908f
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make -j NPROC
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2015-01-11 21:40:04 +01:00 |
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32ce5e46d0
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make compiles everything
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2015-01-11 20:28:33 +01:00 |
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d6e172ca4a
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Repaired SCF
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2015-01-11 16:01:46 +01:00 |
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292261dc2a
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Added INSTALL.md
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2015-01-09 23:52:44 +01:00 |
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Manu
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134cefd8cc
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Merge branch 'master' of github.com:LCPQ/quantum_package
Conflicts:
src/Dets/determinants.irp.f
src/NEEDED_MODULES
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2015-01-09 17:12:42 +01:00 |
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Manu
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04206f8d31
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mend
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2015-01-09 17:11:31 +01:00 |
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Manu
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28a733ef8d
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add primitive basis and correct NEEDED_MODULES
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2015-01-09 16:58:24 +01:00 |
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dc590f5bb5
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Compiles again
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2015-01-08 20:35:29 +01:00 |
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0d5de32c29
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Merge branch 'master' of github.com:LCPQ/quantum_package
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2015-01-08 20:15:32 +01:00 |
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Manu
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c759078572
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add ao_overlap.irp.f and NEEDED_MODULES for Molden
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2015-01-08 16:22:19 +01:00 |
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e93477c205
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Better qp_edit.ml for errors in determinants
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2015-01-08 00:19:51 +01:00 |
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Manu
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7f6e33b9be
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Merge branch 'master' of github.com:LCPQ/quantum_package
Conflicts:
src/AOs/aos.irp.f
src/Dets/determinants.irp.f
src/NEEDED_MODULES
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2015-01-07 18:05:09 +01:00 |
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Manu
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077816dfff
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Minor changes
|
2015-01-07 17:59:31 +01:00 |
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Manu
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0242bf9303
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Molden interface
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2015-01-07 16:52:58 +01:00 |
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2365aeb4da
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save energy in ezfio
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2015-01-06 19:12:17 +01:00 |
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85cf60bc97
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Do an H_core guess in Hartree-Fock is MOs don't exist
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2015-01-04 22:29:19 +01:00 |
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e3fff202b8
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Added MD5 key in AOs for check in MOs
|
2014-12-26 00:17:34 +01:00 |
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177c6722ac
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Added 6-31g_star basis set
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2014-12-11 01:37:49 +01:00 |
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c934814821
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Correct again bug in occ_pattern
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2014-12-10 16:06:50 +01:00 |
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dce39c7dd1
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Cleaning in determinants
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2014-11-28 23:01:29 +01:00 |
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4f630520d1
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Added sorting with 3 1st electrons
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2014-11-28 19:50:48 +01:00 |
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94cb029ba6
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Cleaning in determinants
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2014-11-28 09:48:56 +01:00 |
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47d8660402
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Merge branch 'master' of github.com:LCPQ/quantum_package
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2014-11-13 10:59:00 +01:00 |
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19cf9deeb7
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N_det-1 in bit_tmp
|
2014-11-13 10:58:23 +01:00 |
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Manu
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c8a24f1080
|
Merge branch 'master' of github.com:LCPQ/quantum_package
|
2014-11-13 10:43:30 +01:00 |
|
Manu
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66ab8d5e2a
|
Bug in bit_tmp
|
2014-11-13 10:43:26 +01:00 |
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be4baee2e8
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Now ocaml compiles again
|
2014-11-12 21:58:13 +01:00 |
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Manu
|
5a49f18d65
|
Minor modifs
|
2014-11-12 14:26:57 +01:00 |
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9fd9159f04
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Update scripts for irpf90 and ezfio
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2014-11-04 01:03:50 +01:00 |
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ea1a4523c1
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Added ~mo_tot_num in MO_number.of_int
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2014-10-30 12:25:20 +01:00 |
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b983563551
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Corrected S^2 eigenfunction bug
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2014-10-28 17:56:29 +01:00 |
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82a285774c
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Bug in psi_det N_det psi_coef
|
2014-10-28 17:16:51 +01:00 |
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523793d39f
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If external libs are missing (cryptokit), run 'make external_libs' in ocaml dir
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2014-10-27 22:08:45 +01:00 |
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adadc45efa
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Added lock on selection buffer
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2014-10-27 15:33:22 +01:00 |
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f95fee22bf
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Checking map_integrals.irp.f
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2014-10-27 12:40:30 +01:00 |
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Manu
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4beca8f42d
|
Starting work on DDCI
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2014-10-24 19:28:54 +02:00 |
|
Thomas APPLENCOURT
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ed977defac
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Write good format for the ezfio mo_classif
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2014-10-22 09:59:50 +02:00 |
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Thomas APPLENCOURT
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410f564a04
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Remove one useless if in N_det
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2014-10-21 09:40:46 +02:00 |
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7f76f8e2c6
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Added Input_determinants.ml
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2014-10-20 12:19:12 +02:00 |
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fea8dfd891
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Updated save_for_qmcchem (mo_classif)
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2014-10-17 15:07:07 +02:00 |
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fd5f3dfcff
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Logfactorial for binom
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2014-10-16 23:13:38 +02:00 |
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f79d6dd622
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Optimized provides in if statements
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2014-10-15 15:19:34 +02:00 |
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8343697d6f
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Removed touch in copy_H_apply_buffer_to_wf
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2014-10-15 14:06:47 +02:00 |
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85709d2fd4
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Eigenstate of S^2 OK
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2014-10-15 10:08:00 +02:00 |
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5119450119
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Accelerated openmp selection
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2014-10-14 17:30:30 +02:00 |
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f18f96e76e
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Integrals AO not recalcaulated if not necessary
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2014-10-10 14:59:03 +02:00 |
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12d6f6a568
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Added ocaml qp_run
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2014-10-10 00:26:49 +02:00 |
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c1d8e6d29a
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Corrected bug when reading basis set
|
2014-10-09 12:26:17 +02:00 |
|
Anthony Scemama
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72c8a93249
|
Corrected NEEDED_MODULES
|
2014-10-09 10:36:29 +02:00 |
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1f17af5306
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NEEDS IRPF90 1.4.1 -- Cleaned all PROVIDEs
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2014-10-08 23:24:55 +02:00 |
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0ee2a47d2e
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Improved qpackage command
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2014-10-08 23:06:47 +02:00 |
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692eba018d
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Options n_states_diag in ezfio corrected
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2014-10-08 13:14:51 +02:00 |
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45d9331cd7
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Merge branch 'master' of github.com:LCPQ/quantum_package
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2014-10-08 12:00:45 +02:00 |
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e7b81a11de
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Added qp_print.ml
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2014-10-07 19:33:11 +02:00 |
|
Manu
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590cc9574b
|
Working on S^2
|
2014-10-07 16:23:19 +02:00 |
|
Manu
|
8718f5fd35
|
minor changes
|
2014-10-06 15:49:16 +02:00 |
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0a8ebcfbd3
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Test fock orb
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2014-10-04 09:28:35 +02:00 |
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34d81fc372
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MO to AO and AO to MO subroutines
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2014-10-03 15:24:04 +02:00 |
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9a439a25ac
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Added progress bar
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2014-10-02 01:06:13 +02:00 |
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444c45a06b
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Forgot file
|
2014-10-01 21:00:57 +02:00 |
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3cc8fca451
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Fixed issue #12
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2014-09-29 20:36:48 +02:00 |
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609cc1b7a4
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Accelerated AO integrals
|
2014-09-26 19:17:00 +02:00 |
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9485610d5d
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Vector aligned accelerates AO integrals
|
2014-09-26 14:52:27 +02:00 |
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79457c87fb
|
15% acceleration in AOs
|
2014-09-26 14:35:39 +02:00 |
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1efb1c3687
|
Gained another 21% on AO integrals
|
2014-09-25 00:35:24 +02:00 |
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56df7257af
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35% acceleration of AO integrals
|
2014-09-24 17:53:52 +02:00 |
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f99c4c16cf
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Small HF acceleration
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2014-09-22 23:41:19 +02:00 |
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466fb8eb50
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Safer thresholds in integrals
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2014-09-22 22:00:42 +02:00 |
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8842c1ff76
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Direct integral driven HF
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2014-09-22 21:02:10 +02:00 |
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636d6b2e0d
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Hartree-Fock is lightning fast
|
2014-09-22 20:19:56 +02:00 |
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de866cf780
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Merge branch 'master' into HF_accel
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2014-09-22 18:26:56 +02:00 |
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0f6cecccfa
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HF small Acceleration
|
2014-09-22 18:26:22 +02:00 |
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eb25d52e22
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Not working
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2014-09-20 23:45:18 +02:00 |
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3918134a4f
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Added Schrwartz screening
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2014-09-19 11:35:53 +02:00 |
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1316735589
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Added key -> i,j,k,l function in maps
|
2014-09-19 11:32:45 +02:00 |
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ef46f87bc6
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Accelerated Hartree-Fock
|
2014-09-19 02:01:06 +02:00 |
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0fb8c3b7ae
|
xyz to ezfio works
|
2014-09-18 17:01:43 +02:00 |
|
Anthony Scemama
|
3c0bdc9572
|
Added truncate_wf
|
2014-09-17 12:27:04 +02:00 |
|
Anthony Scemama
|
9bce6b8a2e
|
Added default for n_int in ocaml
|
2014-09-17 11:49:00 +02:00 |
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cb509d2d93
|
Changing qp_set_mo_class.ml. Not finished yet
|
2014-09-16 18:58:42 +02:00 |
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17c71c3162
|
Selectors and generators default -> 0.999 of norm
|
2014-09-06 01:04:48 +02:00 |
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cf475aedf7
|
Acceleration
|
2014-09-06 00:51:55 +02:00 |
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b2e65031e6
|
Acceleration : parallelism of PT2
|
2014-09-05 23:55:03 +02:00 |
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563a8bea4d
|
Added xyz types in symmetry (ocaml)
|
2014-08-27 16:38:13 +02:00 |
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9bffc0883b
|
Added molecule in ocaml
|
2014-08-24 20:00:26 +02:00 |
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96de00ea77
|
Removed check_output in update_README.py
|
2014-08-24 17:22:12 +02:00 |
|
Manu
|
1229781220
|
Bug in map_integrals.irp.d fixed
|
2014-08-21 11:14:30 +02:00 |
|
Manu
|
8a966ed732
|
Bug fixed in perturbation_projected_sc2
|
2014-08-16 19:00:29 +02:00 |
|
Manu
|
6f805d17d5
|
CISD_SC2_selection with n_det_max_cisd_sc2, pt2_max and do_pt2_end
|
2014-08-16 16:06:27 +02:00 |
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942b9339c6
|
Added ezfio_defaults in data
|
2014-07-29 14:23:33 +02:00 |
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61771af83a
|
Removed H_apply_threshold
|
2014-07-29 12:11:26 +02:00 |
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590c5628e4
|
setup_environment.sh bug solved
|
2014-07-28 14:09:55 +02:00 |
|
Manu
|
ce7ee6cc6f
|
Fixed bug in FCI
|
2014-07-16 15:35:51 +02:00 |
|
Manu
|
a282c8d4ae
|
Wall_0
|
2014-07-16 14:03:05 +02:00 |
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|
275fe6aca8
|
test.irp.f is now checked
|
2014-07-14 18:52:32 +02:00 |
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8fe64c8b9b
|
Corrected tests in AOs
|
2014-07-14 18:45:10 +02:00 |
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|
a9f871cd49
|
Hartree-Fock fixed when ao_num /= mo_tot_num
|
2014-07-14 17:38:03 +02:00 |
|
|
|
849c57e6d9
|
Changed control-C to sig_usr2
|
2014-07-14 17:10:50 +02:00 |
|
Manu
|
c9929fb92d
|
Merge branch 'master' of github.com:LCPQ/quantum_package
|
2014-07-12 12:21:12 +02:00 |
|
Manu
|
8bb8e1f7c2
|
CIS_DT cleaned, add Full_ci/parameters.irp.f
|
2014-07-12 12:20:53 +02:00 |
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7fed44c5ad
|
Started to introduce coarray Fortran in integrals
|
2014-07-10 02:33:46 +02:00 |
|
Manu
|
762fbd41cc
|
parameters.irp.f
|
2014-07-09 22:44:42 +02:00 |
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17c157a1f3
|
save wavefunction general merged
|
2014-07-09 14:52:42 +02:00 |
|
Manu
|
964a245737
|
add CIS full for starting with CIS wave function
|
2014-07-09 00:41:08 +02:00 |
|
Manu
|
23351d6896
|
do not read wf systematic
|
2014-06-27 10:16:40 +02:00 |
|
Manu
|
985562b645
|
Merge branch 'master' of github.com:LCPQ/quantum_package
Conflicts:
src/MOGuess/NEEDED_MODULES
|
2014-06-26 15:02:33 +02:00 |
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974636b265
|
Generators were broken in previous commit
|
2014-06-26 09:30:06 +02:00 |
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ff86d51c5f
|
Hartree-Fock works well
|
2014-06-25 14:58:58 +02:00 |
|
Manu
|
fee0041769
|
Merge branch 'master' of github.com:LCPQ/quantum_package
Conflicts:
src/MOGuess/NEEDED_MODULES
|
2014-06-25 00:14:04 +02:00 |
|
Manu
|
3956533b84
|
add NEEDED_MODULES in MOguess
|
2014-06-25 00:13:17 +02:00 |
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|
f3fc0fdb8a
|
Natural orbitals implemented
|
2014-06-20 18:35:26 +02:00 |
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0fb0b9e2ec
|
Put do_mono/diexcitations in generate_h_apply.py
|
2014-06-20 15:23:04 +02:00 |
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62a5e15126
|
Merge branch 'master' of github.com:LCPQ/quantum_package
Conflicts:
src/Hartree_Fock/HF_density_matrix_ao.irp.f
src/Hartree_Fock/mo_SCF_iterations.irp.f
src/MOs/cholesky_mo.irp.f
|
2014-06-19 22:42:49 +02:00 |
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|
12c47364ca
|
Better Hartree-Fock
|
2014-06-19 22:38:35 +02:00 |
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|
89a7e3a644
|
DIIS on the way...
|
2014-06-19 17:58:45 +02:00 |
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270dc053fa
|
Bug in generators
|
2014-06-12 23:02:41 +02:00 |
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42d8b4c404
|
Improved Hartree-Fock
|
2014-06-12 22:08:53 +02:00 |
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3beea8d230
|
Added mo_occ and mo_density_matrix providers
|
2014-06-12 16:37:22 +02:00 |
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40df4452cf
|
Added missing NEEDED_MODULES
|
2014-06-12 16:21:20 +02:00 |
|
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|
ba3caadcc2
|
Added Cholesky MO routine
|
2014-06-12 16:20:07 +02:00 |
|
Manu
|
09b43e57e0
|
add CID, CID_selected, CID_SC2_selected, just for fun ...
|
2014-06-11 00:44:07 +02:00 |
|
Manu
|
69c38b2b24
|
Merge branch 'master' of github.com:LCPQ/quantum_package
|
2014-06-10 23:08:47 +02:00 |
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|
5818f4f255
|
Bug corrected in saved wave function
|
2014-06-09 00:34:36 +02:00 |
|
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|
fd5a6ce174
|
Merge branch 'master' of github.com:LCPQ/quantum_package
|
2014-06-08 23:58:00 +02:00 |
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|
0385ded0e4
|
Restart does not work
|
2014-06-08 00:22:43 +02:00 |
|
|
|
33e8f41268
|
Save wavefunction
|
2014-06-07 22:07:50 +02:00 |
|
|
|
5c7a4da88d
|
Setup environment repaired
|
2014-06-07 16:44:37 +02:00 |
|
Manu
|
4896d1cc8a
|
Merge branch 'master' of github.com:LCPQ/quantum_package
|
2014-06-06 16:22:59 +02:00 |
|
Manu
|
503cea9378
|
add threshold_convergence_SC2
|
2014-06-06 16:22:54 +02:00 |
|
|
|
103a3d92f4
|
Acceleration for single ref methods
|
2014-06-06 16:19:14 +02:00 |
|
|
|
7e0b254c48
|
Introduced ib_jb pairs in H_apply
|
2014-06-06 14:51:00 +02:00 |
|
Manu
|
0f8f18497e
|
Merge branch 'master' of github.com:LCPQ/quantum_package
Conflicts:
src/CISD_SC2_selected/cisd_sc2_selection.irp.f
|
2014-06-05 02:46:36 +02:00 |
|
Manu
|
f985e07211
|
Better selection
|
2014-06-05 02:45:31 +02:00 |
|
|
|
f6f111dfff
|
Accelerated SC2
|
2014-06-04 21:28:43 +02:00 |
|
Manu
|
e91d11a6af
|
Merge branch 'master' of github.com:LCPQ/quantum_package
|
2014-06-04 17:22:20 +02:00 |
|
Manu
|
61574b3fa0
|
CISD_SC2_selected works
|
2014-06-04 17:22:09 +02:00 |
|
|
|
c4cfc0b3d6
|
Corrected bitmask bug for Multi-reference
|
2014-06-03 19:14:12 +02:00 |
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|
66963eefb8
|
Asserts removed
|
2014-06-02 22:41:05 +02:00 |
|
|
|
dcd5a1274b
|
Previous commit broke SingleRefMethod
|
2014-06-02 21:47:13 +02:00 |
|
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c91e1749f2
|
Accelerated selection
|
2014-06-02 21:43:55 +02:00 |
|
Manu
|
dbb1a7b7f9
|
mv pert_sc2.irp.f in Perturbation
|
2014-06-02 19:35:42 +02:00 |
|
Manu
|
129fa6a65d
|
modified output in SC2
|
2014-06-02 19:33:42 +02:00 |
|
Manu
|
2bdf2d83f4
|
Merge branch 'master' of github.com:LCPQ/quantum_package
|
2014-06-02 19:06:15 +02:00 |
|
Manu
|
9e76f5396b
|
mv SC2.irp.f diagonalize_CI_SC2.irp.f
|
2014-06-02 19:06:04 +02:00 |
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79ad24bee4
|
Accelerated openmp
|
2014-06-02 18:49:34 +02:00 |
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a67225a1a3
|
Accelerated det_connections
|
2014-06-02 18:21:17 +02:00 |
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dc3d433d30
|
Even better selection
|
2014-06-02 16:42:33 +02:00 |
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a451a89e5a
|
Accelerated selection using dichotomy
|
2014-06-02 15:18:45 +02:00 |
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cff9652d79
|
Moved all SC2 stuff to SC2 directory
|
2014-06-02 10:45:32 +02:00 |
|
Manu
|
04bf05d8ad
|
CISD_SC2_selected works better, new pertrubation sc2, better selection
|
2014-06-01 22:03:26 +02:00 |
|
Manu
|
6d53e77423
|
Merge branch 'master' of github.com:LCPQ/quantum_package
|
2014-05-31 11:35:58 +02:00 |
|
Manu
|
3bf8f853f1
|
add NEEDED_MODULES in CISD_SC2
|
2014-05-31 11:35:44 +02:00 |
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60faffaae5
|
Prints in selection
|
2014-05-31 01:18:02 +02:00 |
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|
3360bdf993
|
Merge branch 'master' of github.com:LCPQ/quantum_package
Conflicts:
src/Dets/README.rst
src/NEEDED_MODULES
|
2014-05-30 23:20:52 +02:00 |
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|
|
fbe4531125
|
Acceleration of davidson
|
2014-05-30 23:13:53 +02:00 |
|
|
|
4feffb008f
|
Corrected filter_connected_davidson
|
2014-05-30 22:48:09 +02:00 |
|
Manu
|
868ef807bd
|
CISD_SC2 ok, CISD_SC2_selected ok
|
2014-05-30 18:07:04 +02:00 |
|
|
|
7cefd341bb
|
Accelerated Davidson with connection map
|
2014-05-30 17:12:10 +02:00 |
|
Manu
|
cbc70ec1db
|
Merge branch 'master' of github.com:LCPQ/quantum_package
|
2014-05-29 10:54:21 +02:00 |
|
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|
ab799d5acb
|
Multistate corrected
|
2014-05-29 03:40:06 +02:00 |
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cbf39830bc
|
Added Generators_full module
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2014-05-29 01:46:50 +02:00 |
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|
0dc90dbde8
|
Updated FCI
|
2014-05-29 01:38:46 +02:00 |
|
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1ba8f49949
|
Corrected bugs
|
2014-05-28 23:12:00 +02:00 |
|
Manu
|
07b8e89fed
|
Merge branch 'master' of github.com:LCPQ/quantum_package
|
2014-05-27 17:44:17 +02:00 |
|
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9897ba6c19
|
CISD selection + MP2 clean
|
2014-05-27 17:30:44 +02:00 |
|
Manu
|
a080aea48d
|
Merge branch 'master' of github.com:LCPQ/quantum_package
Conflicts:
src/Dets/Makefile
|
2014-05-27 01:27:51 +02:00 |
|
Manu
|
1ab5559b1a
|
add Dets/Makefile
|
2014-05-27 01:27:08 +02:00 |
|
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186b3a9e57
|
removed small contributions
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2014-05-27 00:21:32 +02:00 |
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d8350efb49
|
Davidson convergence criteria
|
2014-05-27 00:19:03 +02:00 |
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9af8b74f4a
|
Add the possibility to abort cleanly a running Davidson or integrals
|
2014-05-26 23:02:29 +02:00 |
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4fca291344
|
Accelerated selection
|
2014-05-26 21:47:38 +02:00 |
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37a639c62c
|
Cleaned selection.
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2014-05-26 13:09:32 +02:00 |
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583e8859d0
|
CISD is cleaned. Perturbation/selection is broken
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2014-05-25 01:18:41 +02:00 |
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d5bbe35bff
|
Introduced generators_bitmask in EZFIO
|
2014-05-24 11:01:28 +02:00 |
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1caa90b2ae
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Merge branch 'master' of github.com:LCPQ/quantum_package
|
2014-05-24 03:55:15 +02:00 |
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