Thomas Applencourt
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84178ec68c
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Maj doc for CID
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2015-06-25 10:34:53 +02:00 |
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Thomas Applencourt
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ff8746c269
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Fix bug with 2 provider for mo_label
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2015-06-25 10:20:36 +02:00 |
|
Thomas Applencourt
|
17526b3d53
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Fix tag in readme
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2015-06-24 12:25:19 +02:00 |
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Thomas Applencourt
|
95c7861cbc
|
Fix #82
|
2015-06-24 11:34:03 +02:00 |
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Thomas Applencourt
|
4205e42820
|
Fix maj tree
|
2015-06-24 10:51:49 +02:00 |
|
Thomas Applencourt
|
90bec251cb
|
Rename module AOs MOs into {}_Basis
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2015-06-24 10:32:12 +02:00 |
|
Thomas Applencourt
|
ac37c2dab8
|
Workaround for IRP bug
|
2015-06-24 09:02:22 +02:00 |
|
Thomas Applencourt
|
9dc586364d
|
Remove file
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2015-06-23 18:00:03 +02:00 |
|
Thomas Applencourt
|
b3676c43d0
|
OK
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2015-06-23 14:19:54 +02:00 |
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Thomas Applencourt
|
45054db18e
|
Remove ezfio_config
|
2015-06-23 14:07:03 +02:00 |
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0cae555dc1
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Cleaned aux_basis bug
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2015-06-22 10:44:18 +02:00 |
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b0515ac93e
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qp_root tmp directory
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2015-06-22 10:22:00 +02:00 |
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Thomas Applencourt
|
93eafd009d
|
Update the EZFIO.cfg with the new keyword
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2015-06-18 15:04:44 +02:00 |
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Thomas Applencourt
|
4708a2d93c
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Move densityfit for bad raison
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2015-06-18 10:23:48 +02:00 |
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Thomas Applencourt
|
6a91e63cf3
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Move into plugins
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2015-06-17 18:23:56 +02:00 |
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Thomas Applencourt
|
a0fada5676
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Add suport of symlink in src
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2015-06-17 18:16:14 +02:00 |
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Thomas Applencourt
|
65085df038
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Maj doc
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2015-06-17 16:16:03 +02:00 |
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96a16cc46e
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Little changes
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2015-06-11 16:25:35 +02:00 |
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Thomas Applencourt
|
fbed320e83
|
Working ninja
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2015-06-10 18:16:29 +02:00 |
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Thomas Applencourt
|
c63f2117cf
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We can ninja in a module now
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2015-06-10 15:46:04 +02:00 |
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0a72c3af4c
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Minor changes
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2015-06-09 11:15:56 +02:00 |
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Thomas Applencourt
|
e0f360084e
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QPACKAGE_ROOT => QP_ROOT =D
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2015-06-08 14:49:10 +02:00 |
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Thomas Applencourt
|
58b683ea81
|
Fix import
|
2015-06-04 17:37:43 +02:00 |
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Thomas Applencourt
|
62ef20c607
|
Cleaning but qp_ninja is now long...
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2015-06-04 17:01:50 +02:00 |
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Thomas Applencourt
|
2ecacdd18e
|
Realy fix the readme... Maybe to mush
|
2015-06-04 12:15:54 +02:00 |
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Thomas Applencourt
|
23921b3e08
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Add mising tree
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2015-06-04 12:10:48 +02:00 |
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Thomas Applencourt
|
30df5835a1
|
update_readme.py and so one
|
2015-06-04 12:09:28 +02:00 |
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Thomas Applencourt
|
81ca7f2545
|
Remove ASSUMPTIONS.rst. Put it direcly in README.rst
|
2015-06-04 11:17:01 +02:00 |
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Thomas Applencourt
|
62595e5f25
|
Remove NEEDCHILDREN,inlcude and lib dir And move unit_test
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2015-06-04 10:53:43 +02:00 |
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Thomas Applencourt
|
6465b8e9fd
|
Set_ezfio_module_energy for DDCI and CAS_SD and and a COMPILE_RUN.md tutorial
|
2015-06-03 18:33:35 +02:00 |
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Thomas Applencourt
|
be114d1d88
|
BYE BYE MAKEFILE ninja !
|
2015-06-03 17:52:41 +02:00 |
|
Thomas Applencourt
|
c63cbab3ee
|
Fix include
|
2015-06-03 15:32:43 +02:00 |
|
Thomas Applencourt
|
e99034d3f9
|
Try to merge...
|
2015-06-03 14:03:11 +02:00 |
|
Thomas Applencourt
|
515020863c
|
Add missing tree
|
2015-06-03 13:52:38 +02:00 |
|
Thomas Applencourt
|
8bf723dcfc
|
Mega cleaning.
|
2015-06-02 18:17:59 +02:00 |
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Thomas Applencourt
|
7396f2985f
|
Modify some file
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2015-06-02 15:47:24 +02:00 |
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e4942942eb
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Repaired Travis
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2015-05-28 13:18:34 +02:00 |
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Thomas Applencourt
|
5f0883c05c
|
Fix cache_compile.py and ninja make all the binary
|
2015-05-28 12:03:14 +02:00 |
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|
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0267780a19
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Compiles with IRPF90/ninja
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2015-05-28 01:22:02 +02:00 |
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Thomas Applencourt
|
ba49beff36
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Remove makefile.depend dependancy !
|
2015-05-27 11:02:13 +02:00 |
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80210ba8cc
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Repaired travis
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2015-05-27 00:55:29 +02:00 |
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23a8215da3
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Updated pseudo_grid
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2015-05-26 23:35:35 +02:00 |
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|
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1e12737e0e
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Changed pseudo_ao in EZFIO
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2015-05-26 21:37:17 +02:00 |
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Thomas Applencourt
|
af1acde61f
|
Add Update_readme to ninja
|
2015-05-26 17:43:43 +02:00 |
|
Thomas Applencourt
|
9746c6df28
|
Add ninja instaler, First try travis
|
2015-05-26 10:42:21 +02:00 |
|
Thomas Applencourt
|
47b8ca4873
|
Ninja work now /tmp/ninja/ninja -v -d explain build_all_binary!
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2015-05-25 18:40:20 +02:00 |
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|
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54a1487abb
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Travis didn't compile
|
2015-05-21 11:41:10 +02:00 |
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Thomas Applencourt
|
c392599f84
|
Still working on ninja
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2015-05-21 11:30:15 +02:00 |
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|
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23e3f5c5e8
|
Forgot file
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2015-05-21 10:58:55 +02:00 |
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e50e967018
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Added Davidson in MRCC
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2015-05-21 10:15:13 +02:00 |
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Thomas Applencourt
|
b91e0048df
|
Add cache for the fortran
|
2015-05-20 16:01:41 +02:00 |
|
Thomas Applencourt
|
de5a05377a
|
Add ninja.build generator
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2015-05-18 12:12:44 +02:00 |
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Thomas Applencourt
|
538dfff980
|
New Working (maybe?) makefile
|
2015-05-15 16:30:43 +02:00 |
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|
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7c0fd00c1f
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Added module DensityFit
|
2015-05-13 22:53:26 +02:00 |
|
Thomas Applencourt
|
6e182577e3
|
Cleaning makefile
|
2015-05-13 18:15:01 +02:00 |
|
Thomas Applencourt
|
4ce217a354
|
n_det_max in in dets, and PT2_max and var_pt2_max are in Perturbation. Delete all the multiple occurance
|
2015-05-12 15:14:54 +02:00 |
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Thomas Applencourt
|
1157baa8e3
|
Fix a dependancy when disosiate bielec_integral and mono_elec
|
2015-05-12 11:55:52 +02:00 |
|
Thomas Applencourt
|
6d8004e723
|
Change Bielec_integrals => Integrals_Bielec
|
2015-05-12 11:30:05 +02:00 |
|
Thomas Applencourt
|
f628bdee18
|
Rename MonoInts into Integrals_Monoelec
|
2015-05-12 11:05:07 +02:00 |
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Thomas Applencourt
|
1a634b4ed2
|
Change image name, add image in README.rst, and add Graphviz in dependancy
|
2015-05-12 10:39:49 +02:00 |
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Thomas Applencourt
|
5777753d6b
|
Add all.png to git
|
2015-05-12 10:05:20 +02:00 |
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e438d8582b
|
Removed Output module
|
2015-05-11 19:41:56 +02:00 |
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3d91adf84b
|
CLeaning pseudos
|
2015-05-11 17:58:42 +02:00 |
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0c9d9b50dd
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Move do_pseudo
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2015-05-11 15:50:39 +02:00 |
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71a43d2ed1
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Split Vloc/Vnon_loc
|
2015-05-11 15:33:08 +02:00 |
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e34c22adc2
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Merge branch 'TApplencourt-master'
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2015-05-11 15:06:23 +02:00 |
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e82be2bcd9
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Reset pot_ao_ints.f
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2015-05-11 15:06:22 +02:00 |
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4d82bd5fe8
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Split pseudo in local/non-local
|
2015-05-11 14:54:43 +02:00 |
|
Thomas Applencourt
|
78bbef97fc
|
Add missing file
|
2015-05-11 14:45:37 +02:00 |
|
Thomas Applencourt
|
4a45182ff7
|
Put pseudo in pseudo and add suport for SIZE un ezfio.cfg
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2015-05-11 14:40:55 +02:00 |
|
Thomas Applencourt
|
02cfbc8a8d
|
Merge branch 'master' of github.com:TApplencourt/quantum_package
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2015-05-07 16:22:42 +02:00 |
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Thomas Applencourt
|
dd93830594
|
Merge pull request #14 from scemama/master
Merger with scemama
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2015-05-07 16:37:46 +02:00 |
|
Thomas Applencourt
|
8147c04a21
|
Remove warning print for convergance
|
2015-05-07 15:41:59 +02:00 |
|
Thomas Applencourt
|
2ec05fd08d
|
Remove overflow and 400% acceleration
|
2015-05-07 15:30:38 +02:00 |
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|
|
0a1ba724aa
|
Fixed bugs
|
2015-05-06 18:26:36 +02:00 |
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|
|
8ee7b87954
|
Removed print
|
2015-05-06 17:02:59 +02:00 |
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|
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d6ec67e840
|
Fixed Full CAS-SD
|
2015-05-06 17:01:45 +02:00 |
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|
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bfddb4f9d9
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Added EZFIO.cfg and s2_eig test in diag
|
2015-05-06 15:05:08 +02:00 |
|
Thomas Applencourt
|
9452013782
|
More clarity
|
2015-05-05 21:01:23 +02:00 |
|
Thomas Applencourt
|
bd95f3f86e
|
Gain a Major 50% in int integral
|
2015-05-05 19:58:33 +02:00 |
|
Thomas Applencourt
|
17155b5ec1
|
Optimise a litle the pseudo(10-20%)
|
2015-05-05 19:13:32 +02:00 |
|
Thomas Applencourt
|
92258bb7a3
|
Remove test_int useless function
|
2015-05-05 16:00:35 +02:00 |
|
Thomas Applencourt
|
c1c684b0e7
|
>50% acceleration of int.f90
|
2015-05-05 15:40:23 +02:00 |
|
Thomas Applencourt
|
db8f905b98
|
Integration with the new code
|
2015-05-05 13:39:11 +02:00 |
|
Thomas Applencourt
|
eeb60de46d
|
solve overflow error in int.f90 for the pseudo
|
2015-05-05 11:56:37 +02:00 |
|
|
|
7fa6c5f607
|
Equations in LaTeX format in pseudo
|
2015-05-05 11:44:04 +02:00 |
|
Thomas Applencourt
|
7ccfee69a5
|
Add qp_utils.py for cache decorator, remove pickl in ei_handler.py
|
2015-05-05 11:05:27 +02:00 |
|
Thomas Applencourt
|
ad3d6317b2
|
Add Pseudo Unit Test for SO2
|
2015-05-05 10:28:04 +02:00 |
|
|
|
3b30e4fa4a
|
Fixed PATH error
|
2015-05-04 19:44:09 +02:00 |
|
|
|
ac285a09d9
|
Merge branch 'master' of github.com:scemama/quantum_package
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2015-05-04 19:24:25 +02:00 |
|
Thomas Applencourt
|
1a9ced8f25
|
Merge with ao_normalized_ordered_....
|
2015-05-04 19:05:28 +02:00 |
|
Thomas Applencourt
|
d916fb0b1b
|
Fix NEEDED_MODULE and qp_create_module
|
2015-05-04 17:30:48 +02:00 |
|
Thomas Applencourt
|
c283e6b688
|
Change create_module.sh into qp_create_module.sh and so on
|
2015-05-04 16:03:38 +02:00 |
|
Thomas Applencourt
|
df086e5edd
|
Remove check_dependencies.sh, is no handle by module_handler.py
|
2015-05-04 15:53:42 +02:00 |
|
|
|
b2a6161083
|
No more SVD in spindeterminants
|
2015-05-04 15:20:14 +02:00 |
|
Thomas Applencourt
|
fdc415b4a2
|
Rename only_children... into module_handler.py
|
2015-05-04 15:03:53 +02:00 |
|
Thomas Applencourt
|
6316d5a1fd
|
Cleaning only_children_to_all_genealogy.py
|
2015-05-04 10:30:22 +02:00 |
|
Thomas Applencourt
|
cdc9f46428
|
Suport pseudo in qp_create
|
2015-05-02 14:50:23 +02:00 |
|
Thomas Applencourt
|
b1ab3c5ce4
|
Add EZFIO.cfg for Pseudo_integrals
|
2015-05-02 13:53:45 +02:00 |
|
Thomas Applencourt
|
e5096621f2
|
Fix set_pseudo_integrals_do_pseudo = False in test
|
2015-05-02 13:29:57 +02:00 |
|
Thomas Applencourt
|
a531fa6b29
|
Add Pseudo_integrals folder
|
2015-05-02 12:58:21 +02:00 |
|
Thomas Applencourt
|
af52b1c4c3
|
Fix merge issue
|
2015-05-01 10:37:05 +02:00 |
|
Thomas Applencourt
|
acb6b7b16a
|
Add NEED_CHILDREN_MODULE to replace NEEDED_MODULES
|
2015-04-30 18:56:04 +02:00 |
|
Thomas Applencourt
|
5d29f3c8d9
|
Put prepare_ezfio.sh in ezfio_interface/
|
2015-04-30 14:27:32 +02:00 |
|
Thomas Applencourt
|
281dd89c25
|
Move create script into create folder
|
2015-04-30 14:10:41 +02:00 |
|
Thomas Applencourt
|
1938425cfe
|
Add a return condition for kmax=1, lmax=1 and v_kl=0.d0 in vpseudo
|
2015-04-28 18:12:16 +02:00 |
|
Thomas Applencourt
|
be4db7c56d
|
delete the **** parameters
|
2015-04-28 17:18:19 +02:00 |
|
Thomas Applencourt
|
185616f7e3
|
Add capitzalise to EZFIO_convert_output for consitenciy
|
2015-04-28 14:03:44 +02:00 |
|
|
|
14d59648af
|
Changed ao_coef to ao_coef_normalized_ordered
|
2015-04-25 01:10:02 +02:00 |
|
Thomas Applencourt
|
0199837d2c
|
Merging...
|
2015-04-21 17:51:30 +02:00 |
|
Thomas Applencourt
|
2090015c61
|
Merge pull request #10 from TApplencourt/master
Merge with master
|
2015-04-21 18:00:32 +02:00 |
|
Thomas Applencourt
|
cda3a5ee9c
|
Working !
|
2015-04-21 17:43:03 +02:00 |
|
Thomas Applencourt
|
fbab2d613e
|
New version of int.f90 for big alpha but not to much
|
2015-04-21 10:23:03 +02:00 |
|
Thomas Applencourt
|
bf997c5583
|
Add all the mising file...
|
2015-04-20 18:42:52 +02:00 |
|
Thomas Applencourt
|
8054b1e58a
|
New version of int.f90 for big alpha but not to much
|
2015-04-20 17:17:36 +02:00 |
|
Thomas Applencourt
|
3e2a3dfe0e
|
Put ezfio_filanme in output_
|
2015-04-20 15:41:19 +02:00 |
|
Thomas Applencourt
|
3b59fca0c7
|
Add EZFIO.cfg in determinants
|
2015-04-20 15:20:38 +02:00 |
|
Thomas Applencourt
|
78d42e2455
|
Add ezfio_dir to optional keyword in EZFIO.cfg
|
2015-04-20 09:48:38 +02:00 |
|
Thomas Applencourt
|
db558258b2
|
Remove WILL be DELETED and change ezfio_with_default in concequance
|
2015-04-20 09:11:12 +02:00 |
|
|
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030c89b957
|
Solved True/true problem
|
2015-04-19 16:45:31 +02:00 |
|
Thomas Applencourt
|
1fc1124d95
|
Remove open mp and add tmp array
|
2015-04-16 09:41:16 +02:00 |
|
Thomas Applencourt
|
b964301fd6
|
Put all the same size and allocate in int.f90
|
2015-04-14 16:14:58 +02:00 |
|
Thomas Applencourt
|
4a82305042
|
Print debug for n !!
|
2015-04-14 09:26:58 +02:00 |
|
|
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2b4f760e34
|
Accelerated spindeterminants
|
2015-04-14 02:00:58 +02:00 |
|
Anthony Scemama
|
38716d2e88
|
Merge pull request #7 from LCPQ/master
Merge with V2
|
2015-04-13 23:50:51 +02:00 |
|
Thomas Applencourt
|
79ee1f5a08
|
Working for the LOCAL part of NaCl
|
2015-04-13 18:50:37 +02:00 |
|
Thomas Applencourt
|
268b252e11
|
Working for Li2 but with **WARNING** bad convergence in int_prod_bessel
|
2015-04-13 18:38:46 +02:00 |
|
Thomas Applencourt
|
25f3b2ee01
|
Working for Li2 but with **WARNING** bad convergence in int_prod_bessel
|
2015-04-13 15:04:27 +02:00 |
|
Thomas Applencourt
|
e07351c729
|
Pseduo readme
|
2015-04-13 13:36:01 +02:00 |
|
Thomas Applencourt
|
70de4546b8
|
Merge pull request #8 from TApplencourt/master
Merge
|
2015-04-13 13:44:22 +02:00 |
|
Thomas Applencourt
|
5947026af0
|
Fix update_README.py
|
2015-04-13 10:55:48 +02:00 |
|
Thomas Applencourt
|
e4b4871cb5
|
Remove fancy_type pickled when Make veryclean is call
|
2015-04-13 09:57:17 +02:00 |
|
Thomas Applencourt
|
92ce14a9b0
|
true -> True for the convention
|
2015-04-13 09:51:36 +02:00 |
|
|
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38c10bd390
|
psi_svd_matrix built in parallel
|
2015-04-11 13:13:44 +02:00 |
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|
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7d7626df53
|
Cleaning
|
2015-04-10 19:32:35 +02:00 |
|
Thomas Applencourt
|
0e9f78d51d
|
Merge #2
|
2015-04-10 18:13:06 +02:00 |
|
Thomas Applencourt
|
6958490a02
|
Merge
|
2015-04-10 18:10:03 +02:00 |
|
Thomas Applencourt
|
1abca0aa68
|
Trying to merge
|
2015-04-10 18:05:47 +02:00 |
|
|
|
47d913a9ce
|
Fixed CAS-SD
|
2015-04-10 17:26:07 +02:00 |
|
Thomas Applencourt
|
c1d69942c0
|
working bug ugly pot_ao_ints
|
2015-04-10 16:02:21 +02:00 |
|
|
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6ac88cf789
|
Forgot file
|
2015-04-10 11:06:33 +02:00 |
|
|
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44e4cbe4b3
|
Forgot file
|
2015-04-10 10:37:07 +02:00 |
|
Thomas Applencourt
|
1cb79a58a4
|
Realy ugly (need to use create_ez and set alpha and beta), but working
|
2015-04-10 09:43:28 +02:00 |
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17126c779e
|
Forgt EZFIO.cfg file
|
2015-04-10 00:45:09 +02:00 |
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8bb2c8c898
|
Removed debug in connected_to_ref.irp.f
|
2015-04-10 00:44:12 +02:00 |
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b5b211aaea
|
MRCC is parallelized
|
2015-04-09 23:59:06 +02:00 |
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0f2bdedb90
|
Moves psi_cas in Dets
|
2015-04-09 22:32:25 +02:00 |
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99e63935d4
|
MRCC works
|
2015-04-09 21:46:37 +02:00 |
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102bbb0b4f
|
Lots of minor fixes
|
2015-04-09 21:46:28 +02:00 |
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dd1a51af63
|
CAS-SD and CAS-SD selected
|
2015-04-09 10:57:15 +02:00 |
|
Thomas Applencourt
|
64ea60c727
|
Working Local
|
2015-04-07 16:59:42 +02:00 |
|
Thomas Applencourt
|
cca5ebc404
|
Move need.irp.f into MonoInts
|
2015-04-07 14:24:05 +02:00 |
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dcd9310033
|
Solved problem with lowercases
|
2015-04-07 10:50:37 +02:00 |
|
Thomas Applencourt
|
ef65e3e513
|
New int.f90 working with A=B=C
|
2015-04-07 10:27:22 +02:00 |
|
|
|
9b2324ae51
|
Solved problem with lowercases
|
2015-04-07 10:17:38 +02:00 |
|
Thomas Applencourt
|
5240e59d40
|
Mv Pseudo in MonoInts
|
2015-04-07 08:48:10 +02:00 |
|
Thomas Applencourt
|
37e049ea1a
|
Add ezfio support
|
2015-04-03 18:44:08 +02:00 |
|
|
|
fe3c2bb875
|
Minor changes
|
2015-04-03 14:26:14 +02:00 |
|
Thomas Applencourt
|
e5c2d5ee65
|
add michel routine
|
2015-04-03 13:34:27 +02:00 |
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3a00a533f2
|
Merge branch 'master' of git://github.com/TApplencourt/quantum_package into TApplencourt-master
|
2015-04-03 12:39:03 +02:00 |
|
Thomas Applencourt
|
26e41d52a5
|
Fix conflicts
|
2015-04-02 15:04:18 +02:00 |
|
Thomas Applencourt
|
2a58db3f77
|
Fix conflicts
|
2015-04-02 15:03:30 +02:00 |
|
|
|
b797a9ed69
|
Merge branch 'master' of git://github.com/LCPQ/quantum_package
Conflicts:
src/NEEDED_MODULES
|
2015-04-02 12:08:13 +02:00 |
|
Anthony Scemama
|
98f2454592
|
Merge pull request #3 from TApplencourt/master
BiInt => Bi_elec_integrales and many minor bug
|
2015-04-02 12:04:10 +02:00 |
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|
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2204bc4aba
|
Corrected CAS-SD bug
|
2015-04-02 11:40:16 +02:00 |
|
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c8c64a76ff
|
Renamed psi_generators in psi_det_generators
|
2015-04-02 10:26:45 +02:00 |
|
|
|
a95adca2c7
|
Working on MRCC
|
2015-04-02 10:13:33 +02:00 |
|
Thomas Applencourt
|
1b6a3d74a1
|
Add print into output on cisd_sc2_selection.irp.f
|
2015-04-01 15:50:34 +02:00 |
|
Thomas Applencourt
|
780b0276ee
|
Amelioration of unit test
|
2015-04-01 14:56:52 +02:00 |
|
Thomas Applencourt
|
88db8c9ae6
|
Add new type Disk_access (Read Write None)
|
2015-04-01 14:14:01 +02:00 |
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|
|
ad75f3fd68
|
Working on MRCC
|
2015-04-01 13:23:02 +02:00 |
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|
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18b038e06d
|
Corrected little bugs
|
2015-04-01 13:22:00 +02:00 |
|
Thomas Applencourt
|
855e839c35
|
'=' is not alowed in EZFIO.cfg. Ocaml bug
|
2015-03-31 11:45:18 +02:00 |
|
Thomas Applencourt
|
ba805c3d8e
|
'=' is not alowed in EZFIO.cfg. Ocaml bug
|
2015-03-31 11:41:07 +02:00 |
|
Thomas Applencourt
|
0a8d393dbc
|
BiInt => Bielec_integrals
|
2015-03-31 10:51:11 +02:00 |
|
Thomas Applencourt
|
951a4e35e0
|
CISD (SC)^2 into CISD (SC)^2 SELECTED cause is the name of the module
|
2015-03-31 09:33:16 +02:00 |
|
Anthony Scemama
|
98da6c7a3e
|
Merge pull request #2 from TApplencourt/master
Add EZFIO.cfg
|
2015-03-30 18:59:31 +02:00 |
|
Thomas Applencourt
|
ac7490635a
|
Add EZFIO.cfg to ezfio_generate_ocaml
|
2015-03-30 17:36:39 +02:00 |
|
Thomas Applencourt
|
4c3803f383
|
Add mo_guess into EZFIO.cfg
|
2015-03-30 16:50:27 +02:00 |
|
Thomas Applencourt
|
96d69921ff
|
Beter doc for ei_handler
|
2015-03-30 14:56:00 +02:00 |
|
Thomas Applencourt
|
580d2a26df
|
Merge branch 'master' of github.com:TApplencourt/quantum_package
|
2015-03-30 11:59:36 +02:00 |
|
Thomas Applencourt
|
ed0aaefbea
|
Merge pull request #3 from LCPQ/master
Merge
|
2015-03-30 12:13:02 +02:00 |
|
Thomas Applencourt
|
757b785f30
|
Fix unit_test
|
2015-03-30 11:47:56 +02:00 |
|
Thomas Applencourt
|
53f473cfae
|
Add EZFIO.cfg to Hartree_fock
|
2015-03-30 11:17:09 +02:00 |
|
|
|
be8818538a
|
Completed SVD ezfio for QMC=Chem
|
2015-03-28 00:15:09 +01:00 |
|
Thomas Applencourt
|
b281ab1248
|
Input need a default, not output !
|
2015-03-27 16:56:35 +01:00 |
|
Thomas Applencourt
|
fe93782666
|
ei_handler write Input_full_ci.ml
|
2015-03-27 16:12:47 +01:00 |
|
|
|
3284b9d645
|
Added spindeterminants EZFIO routines
|
2015-03-27 13:38:44 +01:00 |
|
|
|
7679af0061
|
Improved Hartree-Fock convergence
|
2015-03-26 23:57:17 +01:00 |
|
|
|
ad3a1792a5
|
Corrected SegFault with ifort
|
2015-03-26 23:38:40 +01:00 |
|
Thomas Applencourt
|
9d27774df1
|
Cleaning of ezfio_generate_provider.py
|
2015-03-26 20:26:20 +01:00 |
|
|
|
a500848a8b
|
Improved Ocaml makefile
|
2015-03-26 01:35:50 +01:00 |
|
|
|
951538a01d
|
Merge branch 'master' of github.com:scemama/quantum_package
Conflicts:
scripts/ezfio_interface.py
scripts/install_ocaml.sh
|
2015-03-26 01:02:12 +01:00 |
|
|
|
cfb1aac932
|
Repaired QP
|
2015-03-26 00:44:37 +01:00 |
|
|
|
6b2496d0ed
|
Lots of cleaning in scripts and Makefiles
|
2015-03-26 00:33:45 +01:00 |
|
Manu
|
72eb7905bb
|
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
|
2015-03-25 22:41:49 +01:00 |
|
Thomas Applencourt
|
7332f5c655
|
INPORTANT
Add interface : output or interface : input in EZFIO.cfg
Update INSTALL.md
Clean ezfio_interface.py
|
2015-03-25 15:27:35 +01:00 |
|
Manu
|
07f47915e8
|
Merge branch 'master' of https://github.com/LCPQ/quantum_package
|
2015-03-25 12:10:50 +01:00 |
|
Manu
|
29143cbe0a
|
Fixed bugs of DDCI
|
2015-03-25 12:06:50 +01:00 |
|
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|
4e852bf9a5
|
Fixed EZFIO.cfg
|
2015-03-25 10:54:17 +01:00 |
|
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|
8748e8e3f4
|
FOrgot EZFIO.cfg
|
2015-03-25 09:30:46 +01:00 |
|
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|
a6367d4b57
|
Introduce ezfio_interface.py and EZFIO.cfg in Full_CI
|
2015-03-24 19:52:01 +01:00 |
|
|
|
85d611c1ba
|
Compiles with gfortran. Closes #33
|
2015-03-24 09:39:13 +01:00 |
|
|
|
7015449031
|
Beginning work on CASINO interface
|
2015-03-23 17:18:48 +01:00 |
|
|
|
2b4c391c1d
|
Cleaning of types in mo integrals
|
2015-03-22 20:48:37 +01:00 |
|
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|
59045f3f73
|
Merge branch 'master' of github.com:LCPQ/quantum_package
|
2015-03-20 11:35:45 +01:00 |
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a094629601
|
Added Huckel guess and fixed compatibility with new EMSL
|
2015-03-20 11:34:24 +01:00 |
|
Manu
|
3f001ce4cf
|
corrected DDCI
|
2015-03-20 10:58:24 +01:00 |
|
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|
695df46a77
|
Accelerated H_core guess O(N4) -> O(N3)
|
2015-03-20 09:03:50 +01:00 |
|
|
|
3205f83db0
|
Added SVD test program
|
2015-03-20 00:15:58 +01:00 |
|
|
|
f4fe3c4035
|
Added SVD providers and routines
|
2015-03-20 00:15:34 +01:00 |
|
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|
5c957cf1f2
|
Merged eginer-master
|
2015-03-19 21:14:52 +01:00 |
|
|
|
39bf2889ce
|
Removed memory bottleneck in CISD SC2
|
2015-03-19 14:08:26 +01:00 |
|
Manu
|
e700670de4
|
corrected NEEDED_MODULES in src
|
2015-03-18 13:16:53 +01:00 |
|
Manu
|
31dc7cc641
|
add create_excitations.irp.f
|
2015-03-18 11:38:55 +01:00 |
|
Manu
|
f5315414b0
|
Merge branch 'master' of https://github.com/LCPQ/quantum_package
|
2015-03-18 11:35:39 +01:00 |
|
Manu
|
6a6c197b9a
|
updated NEEDED_MODULES in src repository
|
2015-03-18 11:35:16 +01:00 |
|
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|
17d7bda91c
|
Cleaned output of CISD SC2
|
2015-03-17 22:39:11 +01:00 |
|
|
|
3515cf953b
|
Better estimated PT2
|
2015-03-16 18:30:38 +01:00 |
|
Manu
|
a4593d7e17
|
DDCI is working from scratch
|
2015-03-16 17:33:37 +01:00 |
|
Manu
|
1291270ee9
|
modified minor things in DDCI
|
2015-03-16 17:18:52 +01:00 |
|
Manu
|
0ac8bc5b0b
|
add inact bitmask/virtual bitmasks and 2h-2p filter
|
2015-03-16 14:39:31 +01:00 |
|
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|
487ec77613
|
Added CAS_SD and generators_CAS
|
2015-03-02 13:58:00 +01:00 |
|
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|
b358afb610
|
Changed bitmask_reference to bitmask_cas
|
2015-03-02 12:06:31 +01:00 |
|
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|
c6886056b3
|
Bitmasks documentation
|
2015-03-02 10:38:06 +01:00 |
|
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|
7a71170f5f
|
Bitmasks documentation
|
2015-03-02 10:32:04 +01:00 |
|
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|
fa725b305e
|
Bug when N_int > 4 corrected
|
2015-02-23 19:24:21 +01:00 |
|
|
|
b7beac4557
|
Added var_pt2_ratio program to stop at a constant ratio variational/(variational+PT2)
|
2015-02-23 12:37:43 +01:00 |
|
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|
3530cb67d1
|
Bug when saving excited states solevd
|
2015-02-12 16:36:41 +01:00 |
|
|
|
8ad5ab45fc
|
Bug in irpf90 installation
|
2015-01-19 16:37:29 +01:00 |
|
Anthony Scemama
|
aec0bc01e7
|
Update README.rst
|
2015-01-19 11:13:28 +01:00 |
|
|
|
f735a6f7c4
|
Added interface for NECI
|
2015-01-19 10:41:58 +01:00 |
|
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|
b16f2a7e48
|
Minor changes
|
2015-01-19 10:38:07 +01:00 |
|
|
|
9676f62674
|
A lot of cleaning. Removed CIS_dressed.
|
2015-01-15 14:00:00 +01:00 |
|
|
|
17ee86908f
|
make -j NPROC
|
2015-01-11 21:40:04 +01:00 |
|
|
|
32ce5e46d0
|
make compiles everything
|
2015-01-11 20:28:33 +01:00 |
|
|
|
d6e172ca4a
|
Repaired SCF
|
2015-01-11 16:01:46 +01:00 |
|
|
|
292261dc2a
|
Added INSTALL.md
|
2015-01-09 23:52:44 +01:00 |
|
Manu
|
134cefd8cc
|
Merge branch 'master' of github.com:LCPQ/quantum_package
Conflicts:
src/Dets/determinants.irp.f
src/NEEDED_MODULES
|
2015-01-09 17:12:42 +01:00 |
|
Manu
|
04206f8d31
|
mend
|
2015-01-09 17:11:31 +01:00 |
|
Manu
|
28a733ef8d
|
add primitive basis and correct NEEDED_MODULES
|
2015-01-09 16:58:24 +01:00 |
|
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|
dc590f5bb5
|
Compiles again
|
2015-01-08 20:35:29 +01:00 |
|
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|
0d5de32c29
|
Merge branch 'master' of github.com:LCPQ/quantum_package
|
2015-01-08 20:15:32 +01:00 |
|
Manu
|
c759078572
|
add ao_overlap.irp.f and NEEDED_MODULES for Molden
|
2015-01-08 16:22:19 +01:00 |
|
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|
e93477c205
|
Better qp_edit.ml for errors in determinants
|
2015-01-08 00:19:51 +01:00 |
|
Manu
|
7f6e33b9be
|
Merge branch 'master' of github.com:LCPQ/quantum_package
Conflicts:
src/AOs/aos.irp.f
src/Dets/determinants.irp.f
src/NEEDED_MODULES
|
2015-01-07 18:05:09 +01:00 |
|
Manu
|
077816dfff
|
Minor changes
|
2015-01-07 17:59:31 +01:00 |
|
Manu
|
0242bf9303
|
Molden interface
|
2015-01-07 16:52:58 +01:00 |
|
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|
2365aeb4da
|
save energy in ezfio
|
2015-01-06 19:12:17 +01:00 |
|
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|
85cf60bc97
|
Do an H_core guess in Hartree-Fock is MOs don't exist
|
2015-01-04 22:29:19 +01:00 |
|
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|
e3fff202b8
|
Added MD5 key in AOs for check in MOs
|
2014-12-26 00:17:34 +01:00 |
|
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|
177c6722ac
|
Added 6-31g_star basis set
|
2014-12-11 01:37:49 +01:00 |
|
|
|
c934814821
|
Correct again bug in occ_pattern
|
2014-12-10 16:06:50 +01:00 |
|
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|
dce39c7dd1
|
Cleaning in determinants
|
2014-11-28 23:01:29 +01:00 |
|
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|
4f630520d1
|
Added sorting with 3 1st electrons
|
2014-11-28 19:50:48 +01:00 |
|
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|
94cb029ba6
|
Cleaning in determinants
|
2014-11-28 09:48:56 +01:00 |
|
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|
47d8660402
|
Merge branch 'master' of github.com:LCPQ/quantum_package
|
2014-11-13 10:59:00 +01:00 |
|
|
|
19cf9deeb7
|
N_det-1 in bit_tmp
|
2014-11-13 10:58:23 +01:00 |
|
Manu
|
c8a24f1080
|
Merge branch 'master' of github.com:LCPQ/quantum_package
|
2014-11-13 10:43:30 +01:00 |
|
Manu
|
66ab8d5e2a
|
Bug in bit_tmp
|
2014-11-13 10:43:26 +01:00 |
|
|
|
be4baee2e8
|
Now ocaml compiles again
|
2014-11-12 21:58:13 +01:00 |
|
Manu
|
5a49f18d65
|
Minor modifs
|
2014-11-12 14:26:57 +01:00 |
|
|
|
9fd9159f04
|
Update scripts for irpf90 and ezfio
|
2014-11-04 01:03:50 +01:00 |
|
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|
ea1a4523c1
|
Added ~mo_tot_num in MO_number.of_int
|
2014-10-30 12:25:20 +01:00 |
|
|
|
b983563551
|
Corrected S^2 eigenfunction bug
|
2014-10-28 17:56:29 +01:00 |
|
|
|
82a285774c
|
Bug in psi_det N_det psi_coef
|
2014-10-28 17:16:51 +01:00 |
|
|
|
523793d39f
|
If external libs are missing (cryptokit), run 'make external_libs' in ocaml dir
|
2014-10-27 22:08:45 +01:00 |
|
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|
adadc45efa
|
Added lock on selection buffer
|
2014-10-27 15:33:22 +01:00 |
|
|
|
f95fee22bf
|
Checking map_integrals.irp.f
|
2014-10-27 12:40:30 +01:00 |
|
Manu
|
4beca8f42d
|
Starting work on DDCI
|
2014-10-24 19:28:54 +02:00 |
|
Thomas APPLENCOURT
|
ed977defac
|
Write good format for the ezfio mo_classif
|
2014-10-22 09:59:50 +02:00 |
|
Thomas APPLENCOURT
|
410f564a04
|
Remove one useless if in N_det
|
2014-10-21 09:40:46 +02:00 |
|
|
|
7f76f8e2c6
|
Added Input_determinants.ml
|
2014-10-20 12:19:12 +02:00 |
|
|
|
fea8dfd891
|
Updated save_for_qmcchem (mo_classif)
|
2014-10-17 15:07:07 +02:00 |
|
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|
fd5f3dfcff
|
Logfactorial for binom
|
2014-10-16 23:13:38 +02:00 |
|
|
|
f79d6dd622
|
Optimized provides in if statements
|
2014-10-15 15:19:34 +02:00 |
|
|
|
8343697d6f
|
Removed touch in copy_H_apply_buffer_to_wf
|
2014-10-15 14:06:47 +02:00 |
|
|
|
85709d2fd4
|
Eigenstate of S^2 OK
|
2014-10-15 10:08:00 +02:00 |
|
|
|
5119450119
|
Accelerated openmp selection
|
2014-10-14 17:30:30 +02:00 |
|
|
|
f18f96e76e
|
Integrals AO not recalcaulated if not necessary
|
2014-10-10 14:59:03 +02:00 |
|
|
|
12d6f6a568
|
Added ocaml qp_run
|
2014-10-10 00:26:49 +02:00 |
|
|
|
c1d8e6d29a
|
Corrected bug when reading basis set
|
2014-10-09 12:26:17 +02:00 |
|
Anthony Scemama
|
72c8a93249
|
Corrected NEEDED_MODULES
|
2014-10-09 10:36:29 +02:00 |
|
|
|
1f17af5306
|
NEEDS IRPF90 1.4.1 -- Cleaned all PROVIDEs
|
2014-10-08 23:24:55 +02:00 |
|
|
|
0ee2a47d2e
|
Improved qpackage command
|
2014-10-08 23:06:47 +02:00 |
|
|
|
692eba018d
|
Options n_states_diag in ezfio corrected
|
2014-10-08 13:14:51 +02:00 |
|
|
|
45d9331cd7
|
Merge branch 'master' of github.com:LCPQ/quantum_package
|
2014-10-08 12:00:45 +02:00 |
|
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|
e7b81a11de
|
Added qp_print.ml
|
2014-10-07 19:33:11 +02:00 |
|
Manu
|
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 |
|
|
|
0a8ebcfbd3
|
Test fock orb
|
2014-10-04 09:28:35 +02:00 |
|
|
|
34d81fc372
|
MO to AO and AO to MO subroutines
|
2014-10-03 15:24:04 +02:00 |
|
|
|
9a439a25ac
|
Added progress bar
|
2014-10-02 01:06:13 +02:00 |
|
|
|
444c45a06b
|
Forgot file
|
2014-10-01 21:00:57 +02:00 |
|
|
|
3cc8fca451
|
Fixed issue #12
|
2014-09-29 20:36:48 +02:00 |
|
|
|
609cc1b7a4
|
Accelerated AO integrals
|
2014-09-26 19:17:00 +02:00 |
|
|
|
9485610d5d
|
Vector aligned accelerates AO integrals
|
2014-09-26 14:52:27 +02:00 |
|
|
|
79457c87fb
|
15% acceleration in AOs
|
2014-09-26 14:35:39 +02:00 |
|
|
|
1efb1c3687
|
Gained another 21% on AO integrals
|
2014-09-25 00:35:24 +02:00 |
|
|
|
56df7257af
|
35% acceleration of AO integrals
|
2014-09-24 17:53:52 +02:00 |
|
|
|
f99c4c16cf
|
Small HF acceleration
|
2014-09-22 23:41:19 +02:00 |
|
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|
466fb8eb50
|
Safer thresholds in integrals
|
2014-09-22 22:00:42 +02:00 |
|
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|
8842c1ff76
|
Direct integral driven HF
|
2014-09-22 21:02:10 +02:00 |
|
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|
636d6b2e0d
|
Hartree-Fock is lightning fast
|
2014-09-22 20:19:56 +02:00 |
|
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|
de866cf780
|
Merge branch 'master' into HF_accel
|
2014-09-22 18:26:56 +02:00 |
|
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0f6cecccfa
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HF small Acceleration
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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
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2014-09-19 11:32:45 +02:00 |
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ef46f87bc6
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Accelerated Hartree-Fock
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2014-09-19 02:01:06 +02:00 |
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0fb8c3b7ae
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xyz to ezfio works
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2014-09-18 17:01:43 +02:00 |
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Anthony Scemama
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3c0bdc9572
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Added truncate_wf
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2014-09-17 12:27:04 +02:00 |
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Anthony Scemama
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9bce6b8a2e
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Added default for n_int in ocaml
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2014-09-17 11:49:00 +02:00 |
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cb509d2d93
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Changing qp_set_mo_class.ml. Not finished yet
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2014-09-16 18:58:42 +02:00 |
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17c71c3162
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Selectors and generators default -> 0.999 of norm
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2014-09-06 01:04:48 +02:00 |
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cf475aedf7
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Acceleration
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2014-09-06 00:51:55 +02:00 |
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b2e65031e6
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Acceleration : parallelism of PT2
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2014-09-05 23:55:03 +02:00 |
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563a8bea4d
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Added xyz types in symmetry (ocaml)
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2014-08-27 16:38:13 +02:00 |
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9bffc0883b
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Added molecule in ocaml
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2014-08-24 20:00:26 +02:00 |
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96de00ea77
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Removed check_output in update_README.py
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2014-08-24 17:22:12 +02:00 |
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Manu
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1229781220
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Bug in map_integrals.irp.d fixed
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2014-08-21 11:14:30 +02:00 |
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Manu
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8a966ed732
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Bug fixed in perturbation_projected_sc2
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2014-08-16 19:00:29 +02:00 |
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Manu
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6f805d17d5
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CISD_SC2_selection with n_det_max_cisd_sc2, pt2_max and do_pt2_end
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2014-08-16 16:06:27 +02:00 |
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942b9339c6
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Added ezfio_defaults in data
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2014-07-29 14:23:33 +02:00 |
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61771af83a
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Removed H_apply_threshold
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2014-07-29 12:11:26 +02:00 |
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590c5628e4
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setup_environment.sh bug solved
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2014-07-28 14:09:55 +02:00 |
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Manu
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ce7ee6cc6f
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Fixed bug in FCI
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2014-07-16 15:35:51 +02:00 |
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Manu
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a282c8d4ae
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Wall_0
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2014-07-16 14:03:05 +02:00 |
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275fe6aca8
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test.irp.f is now checked
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2014-07-14 18:52:32 +02:00 |
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8fe64c8b9b
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Corrected tests in AOs
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2014-07-14 18:45:10 +02:00 |
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a9f871cd49
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Hartree-Fock fixed when ao_num /= mo_tot_num
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2014-07-14 17:38:03 +02:00 |
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849c57e6d9
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Changed control-C to sig_usr2
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2014-07-14 17:10:50 +02:00 |
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Manu
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c9929fb92d
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Merge branch 'master' of github.com:LCPQ/quantum_package
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2014-07-12 12:21:12 +02:00 |
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Manu
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8bb8e1f7c2
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CIS_DT cleaned, add Full_ci/parameters.irp.f
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2014-07-12 12:20:53 +02:00 |
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7fed44c5ad
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Started to introduce coarray Fortran in integrals
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2014-07-10 02:33:46 +02:00 |
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Manu
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762fbd41cc
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parameters.irp.f
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2014-07-09 22:44:42 +02:00 |
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17c157a1f3
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save wavefunction general merged
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2014-07-09 14:52:42 +02:00 |
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Manu
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964a245737
|
add CIS full for starting with CIS wave function
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2014-07-09 00:41:08 +02:00 |
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Manu
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23351d6896
|
do not read wf systematic
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2014-06-27 10:16:40 +02:00 |
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Manu
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985562b645
|
Merge branch 'master' of github.com:LCPQ/quantum_package
Conflicts:
src/MOGuess/NEEDED_MODULES
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2014-06-26 15:02:33 +02:00 |
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974636b265
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Generators were broken in previous commit
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2014-06-26 09:30:06 +02:00 |
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ff86d51c5f
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Hartree-Fock works well
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2014-06-25 14:58:58 +02:00 |
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Manu
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fee0041769
|
Merge branch 'master' of github.com:LCPQ/quantum_package
Conflicts:
src/MOGuess/NEEDED_MODULES
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2014-06-25 00:14:04 +02:00 |
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Manu
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3956533b84
|
add NEEDED_MODULES in MOguess
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2014-06-25 00:13:17 +02:00 |
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f3fc0fdb8a
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Natural orbitals implemented
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2014-06-20 18:35:26 +02:00 |
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0fb0b9e2ec
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Put do_mono/diexcitations in generate_h_apply.py
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2014-06-20 15:23:04 +02:00 |
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62a5e15126
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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
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2014-06-19 22:42:49 +02:00 |
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12c47364ca
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Better Hartree-Fock
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2014-06-19 22:38:35 +02:00 |
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89a7e3a644
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DIIS on the way...
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2014-06-19 17:58:45 +02:00 |
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270dc053fa
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Bug in generators
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2014-06-12 23:02:41 +02:00 |
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42d8b4c404
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Improved Hartree-Fock
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2014-06-12 22:08:53 +02:00 |
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3beea8d230
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Added mo_occ and mo_density_matrix providers
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2014-06-12 16:37:22 +02:00 |
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40df4452cf
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Added missing NEEDED_MODULES
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2014-06-12 16:21:20 +02:00 |
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ba3caadcc2
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Added Cholesky MO routine
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2014-06-12 16:20:07 +02:00 |
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Manu
|
09b43e57e0
|
add CID, CID_selected, CID_SC2_selected, just for fun ...
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2014-06-11 00:44:07 +02:00 |
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Manu
|
69c38b2b24
|
Merge branch 'master' of github.com:LCPQ/quantum_package
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2014-06-10 23:08:47 +02:00 |
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5818f4f255
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Bug corrected in saved wave function
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2014-06-09 00:34:36 +02:00 |
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fd5a6ce174
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Merge branch 'master' of github.com:LCPQ/quantum_package
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2014-06-08 23:58:00 +02:00 |
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0385ded0e4
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Restart does not work
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2014-06-08 00:22:43 +02:00 |
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33e8f41268
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Save wavefunction
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2014-06-07 22:07:50 +02:00 |
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5c7a4da88d
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Setup environment repaired
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2014-06-07 16:44:37 +02:00 |
|
Manu
|
4896d1cc8a
|
Merge branch 'master' of github.com:LCPQ/quantum_package
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2014-06-06 16:22:59 +02:00 |
|
Manu
|
503cea9378
|
add threshold_convergence_SC2
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2014-06-06 16:22:54 +02:00 |
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103a3d92f4
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Acceleration for single ref methods
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2014-06-06 16:19:14 +02:00 |
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|
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7e0b254c48
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Introduced ib_jb pairs in H_apply
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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
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2014-06-05 02:46:36 +02:00 |
|
Manu
|
f985e07211
|
Better selection
|
2014-06-05 02:45:31 +02:00 |
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|
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f6f111dfff
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Accelerated SC2
|
2014-06-04 21:28:43 +02:00 |
|
Manu
|
e91d11a6af
|
Merge branch 'master' of github.com:LCPQ/quantum_package
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2014-06-04 17:22:20 +02:00 |
|
Manu
|
61574b3fa0
|
CISD_SC2_selected works
|
2014-06-04 17:22:09 +02:00 |
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|
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c4cfc0b3d6
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Corrected bitmask bug for Multi-reference
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2014-06-03 19:14:12 +02:00 |
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66963eefb8
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Asserts removed
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2014-06-02 22:41:05 +02:00 |
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dcd5a1274b
|
Previous commit broke SingleRefMethod
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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
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2014-06-02 19:33:42 +02:00 |
|
Manu
|
2bdf2d83f4
|
Merge branch 'master' of github.com:LCPQ/quantum_package
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2014-06-02 19:06:15 +02:00 |
|
Manu
|
9e76f5396b
|
mv SC2.irp.f diagonalize_CI_SC2.irp.f
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2014-06-02 19:06:04 +02:00 |
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|
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79ad24bee4
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Accelerated openmp
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2014-06-02 18:49:34 +02:00 |
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a67225a1a3
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Accelerated det_connections
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2014-06-02 18:21:17 +02:00 |
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dc3d433d30
|
Even better selection
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2014-06-02 16:42:33 +02:00 |
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a451a89e5a
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Accelerated selection using dichotomy
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2014-06-02 15:18:45 +02:00 |
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cff9652d79
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Moved all SC2 stuff to SC2 directory
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2014-06-02 10:45:32 +02:00 |
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Manu
|
04bf05d8ad
|
CISD_SC2_selected works better, new pertrubation sc2, better selection
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2014-06-01 22:03:26 +02:00 |
|
Manu
|
6d53e77423
|
Merge branch 'master' of github.com:LCPQ/quantum_package
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2014-05-31 11:35:58 +02:00 |
|
Manu
|
3bf8f853f1
|
add NEEDED_MODULES in CISD_SC2
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2014-05-31 11:35:44 +02:00 |
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60faffaae5
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Prints in selection
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2014-05-31 01:18:02 +02:00 |
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3360bdf993
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Merge branch 'master' of github.com:LCPQ/quantum_package
Conflicts:
src/Dets/README.rst
src/NEEDED_MODULES
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2014-05-30 23:20:52 +02:00 |
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|
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fbe4531125
|
Acceleration of davidson
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2014-05-30 23:13:53 +02:00 |
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|
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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 |
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|
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7cefd341bb
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Accelerated Davidson with connection map
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2014-05-30 17:12:10 +02:00 |
|
Manu
|
cbc70ec1db
|
Merge branch 'master' of github.com:LCPQ/quantum_package
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2014-05-29 10:54:21 +02:00 |
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ab799d5acb
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Multistate corrected
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2014-05-29 03:40:06 +02:00 |
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|
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cbf39830bc
|
Added Generators_full module
|
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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|
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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
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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 |
|
