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66e7409980
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QP_ROOT substitution in configure
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2015-07-01 19:29:08 +02:00 |
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Thomas Applencourt
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22c5bea198
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Fix cleaning module bug
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2015-06-30 10:10:38 +02:00 |
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Emmanuel Giner
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b2617ea7fd
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Merge pull request #1 from LCPQ/master
Update before merge
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2015-06-29 11:19:39 +02:00 |
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Manu
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ee81a80368
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Beginning the merge with qp old
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2015-06-29 10:35:29 +02:00 |
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Thomas Applencourt
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39aca82195
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Modify gitignore
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2015-06-25 16:52:08 +02:00 |
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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 |
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Thomas Applencourt
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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
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95c7861cbc
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Fix #82
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2015-06-24 11:34:03 +02:00 |
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Thomas Applencourt
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4205e42820
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Fix maj tree
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2015-06-24 10:51:49 +02:00 |
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Thomas Applencourt
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90bec251cb
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Rename module AOs MOs into {}_Basis
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2015-06-24 10:32:12 +02:00 |
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Thomas Applencourt
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ac37c2dab8
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Workaround for IRP bug
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2015-06-24 09:02:22 +02:00 |
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Thomas Applencourt
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9dc586364d
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Remove file
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2015-06-23 18:00:03 +02:00 |
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Thomas Applencourt
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b3676c43d0
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OK
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2015-06-23 14:19:54 +02:00 |
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Thomas Applencourt
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45054db18e
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Remove ezfio_config
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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
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93eafd009d
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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
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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
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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
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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
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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
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fbed320e83
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Working ninja
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2015-06-10 18:16:29 +02:00 |
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Thomas Applencourt
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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
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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
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58b683ea81
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Fix import
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2015-06-04 17:37:43 +02:00 |
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Thomas Applencourt
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62ef20c607
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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
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2ecacdd18e
|
Realy fix the readme... Maybe to mush
|
2015-06-04 12:15:54 +02:00 |
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Thomas Applencourt
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23921b3e08
|
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
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2015-06-03 18:33:35 +02:00 |
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Thomas Applencourt
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be114d1d88
|
BYE BYE MAKEFILE ninja !
|
2015-06-03 17:52:41 +02:00 |
|
Thomas Applencourt
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c63cbab3ee
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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 |
|
Thomas Applencourt
|
7396f2985f
|
Modify some file
|
2015-06-02 15:47:24 +02:00 |
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e4942942eb
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Repaired Travis
|
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
|
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
|
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
|
2015-05-26 21:37:17 +02:00 |
|
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
|
2015-05-21 11:30:15 +02:00 |
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|
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23e3f5c5e8
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Forgot file
|
2015-05-21 10:58:55 +02:00 |
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e50e967018
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Added Davidson in MRCC
|
2015-05-21 10:15:13 +02:00 |
|
Thomas Applencourt
|
b91e0048df
|
Add cache for the fortran
|
2015-05-20 16:01:41 +02:00 |
|
Thomas Applencourt
|
de5a05377a
|
Add ninja.build generator
|
2015-05-18 12:12:44 +02:00 |
|
Thomas Applencourt
|
538dfff980
|
New Working (maybe?) makefile
|
2015-05-15 16:30:43 +02:00 |
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|
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7c0fd00c1f
|
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 |
|
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 |
|
Thomas Applencourt
|
1a634b4ed2
|
Change image name, add image in README.rst, and add Graphviz in dependancy
|
2015-05-12 10:39:49 +02:00 |
|
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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|
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3d91adf84b
|
CLeaning pseudos
|
2015-05-11 17:58:42 +02:00 |
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0c9d9b50dd
|
Move do_pseudo
|
2015-05-11 15:50:39 +02:00 |
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71a43d2ed1
|
Split Vloc/Vnon_loc
|
2015-05-11 15:33:08 +02:00 |
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e34c22adc2
|
Merge branch 'TApplencourt-master'
|
2015-05-11 15:06:23 +02:00 |
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e82be2bcd9
|
Reset pot_ao_ints.f
|
2015-05-11 15:06:22 +02:00 |
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|
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4d82bd5fe8
|
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
|
2015-05-11 14:40:55 +02:00 |
|
Thomas Applencourt
|
02cfbc8a8d
|
Merge branch 'master' of github.com:TApplencourt/quantum_package
|
2015-05-07 16:22:42 +02:00 |
|
Thomas Applencourt
|
dd93830594
|
Merge pull request #14 from scemama/master
Merger with scemama
|
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 |
|
|
|
0a1ba724aa
|
Fixed bugs
|
2015-05-06 18:26:36 +02:00 |
|
|
|
8ee7b87954
|
Removed print
|
2015-05-06 17:02:59 +02:00 |
|
|
|
d6ec67e840
|
Fixed Full CAS-SD
|
2015-05-06 17:01:45 +02:00 |
|
|
|
bfddb4f9d9
|
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
|
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 |
|
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|
b2a6161083
|
No more SVD in spindeterminants
|
2015-05-04 15:20:14 +02:00 |
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