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LCPQ/quantum_package

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TApplencourt-patch-1

TApplencourt-patch-2

complex

master

revert-186-master

v1

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v0.5

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v1.0

v1.1

0267780a19 Compiles with IRPF90/ninja Anthony Scemama 2015-05-28 01:22:02 +0200
a48f089990 Better config_gfortran Thomas Applencourt 2015-05-27 17:49:31 +0200
ba49beff36 Remove makefile.depend dependancy ! Thomas Applencourt 2015-05-27 11:02:13 +0200
80210ba8cc Repaired travis Anthony Scemama 2015-05-27 00:55:29 +0200
23a8215da3 Updated pseudo_grid Anthony Scemama 2015-05-26 23:35:35 +0200
1e12737e0e Changed pseudo_ao in EZFIO Anthony Scemama 2015-05-26 21:37:17 +0200
af1acde61f Add Update_readme to ninja Thomas Applencourt 2015-05-26 17:40:39 +0200
229053d011 Try to fix travis again... Thomas Applencourt 2015-05-26 17:24:07 +0200
f6b8964719 Compile all Thomas Applencourt 2015-05-26 16:37:14 +0200
dff2d2f8fa Fix for travis (add Read_compilation) Thomas Applencourt 2015-05-26 16:08:52 +0200
4acab896be Remove phony for l_irp Thomas Applencourt 2015-05-26 13:35:34 +0200
1cce664e5f Remove check_call for python 2.6 suport... Thomas Applencourt 2015-05-26 11:39:39 +0200
9746c6df28 Add ninja instaler, First try travis Thomas Applencourt 2015-05-26 10:42:21 +0200
7f6a006881 Fix issue when needed module is empty and beter rule for ocaml Thomas Applencourt 2015-05-26 09:10:44 +0200
47b8ca4873 Ninja work now /tmp/ninja/ninja -v -d explain build_all_binary! Thomas Applencourt 2015-05-25 16:07:32 +0200
e8a3b20cd5 Merge pull request #65 from scemama/master Thomas Applencourt 2015-05-21 13:54:58 +0200
091708c16b Cleanging cache_compile.py Thomas Applencourt 2015-05-21 12:08:41 +0200
2138113a95 Updated unit tests for travis Anthony Scemama 2015-05-21 13:22:29 +0200
54a1487abb Travis didn't compile Anthony Scemama 2015-05-21 11:41:10 +0200
c392599f84 Still working on ninja Thomas Applencourt 2015-05-21 11:30:15 +0200
23e3f5c5e8 Forgot file Anthony Scemama 2015-05-21 10:58:55 +0200
e50e967018 Added Davidson in MRCC Anthony Scemama 2015-05-21 10:15:13 +0200
b91e0048df Add cache for the fortran Thomas Applencourt 2015-05-20 16:01:41 +0200
de5a05377a Add ninja.build generator Thomas Applencourt 2015-05-18 10:09:45 +0200
538dfff980 New Working (maybe?) makefile Thomas Applencourt 2015-05-15 16:30:43 +0200
7c0fd00c1f Added module DensityFit Anthony Scemama 2015-05-13 22:52:03 +0200
6e182577e3 Cleaning makefile Thomas Applencourt 2015-05-13 18:15:01 +0200
65574036cd Move some file to be logic Thomas Applencourt 2015-05-13 15:42:53 +0200
f738d273d5 Now Makefile.depend is handlbe by ... module_handler ! Thomas Applencourt 2015-05-13 15:32:55 +0200
9131c261f1 rename run_Makefile_global.sh => check_src.sh Thomas Applencourt 2015-05-13 11:18:11 +0200
5e841bcf5c Remove run_test.py Thomas Applencourt 2015-05-13 10:57:46 +0200
d2fdcff2b4 Remove follow_output.py Thomas Applencourt 2015-05-13 10:56:42 +0200
fd7e294015 Remove ezfio_with_default.py Thomas Applencourt 2015-05-13 10:56:28 +0200
4ce217a354 n_det_max in in dets, and PT2_max and var_pt2_max are in Perturbation. Delete all the multiple occurance Thomas Applencourt 2015-05-12 15:14:54 +0200
f88da17631 Update the test Thomas Applencourt 2015-05-12 12:08:18 +0200
1157baa8e3 Fix a dependancy when disosiate bielec_integral and mono_elec Thomas Applencourt 2015-05-12 11:55:52 +0200
93b4d0c1bf Update qp_convert_ezfio Thomas Applencourt 2015-05-12 11:32:20 +0200
6d8004e723 Change Bielec_integrals => Integrals_Bielec Thomas Applencourt 2015-05-12 11:11:57 +0200
f628bdee18 Rename MonoInts into Integrals_Monoelec Thomas Applencourt 2015-05-12 10:55:40 +0200
1a634b4ed2 Change image name, add image in README.rst, and add Graphviz in dependancy Thomas Applencourt 2015-05-12 10:39:49 +0200
5777753d6b Add all.png to git Thomas Applencourt 2015-05-12 10:05:20 +0200
132ee4fb8c Merge pull request #15 from scemama/master Thomas Applencourt 2015-05-12 09:28:13 +0200
e438d8582b Removed Output module Anthony Scemama 2015-05-11 19:41:56 +0200
3d91adf84b CLeaning pseudos Anthony Scemama 2015-05-11 17:58:42 +0200
0c9d9b50dd Move do_pseudo Anthony Scemama 2015-05-11 15:50:39 +0200
71a43d2ed1 Split Vloc/Vnon_loc Anthony Scemama 2015-05-11 15:33:08 +0200
e34c22adc2 Merge branch 'TApplencourt-master' Anthony Scemama 2015-05-11 15:06:23 +0200
e82be2bcd9 Reset pot_ao_ints.f Anthony Scemama 2015-05-11 15:06:22 +0200
4d82bd5fe8 Split pseudo in local/non-local Anthony Scemama 2015-05-11 14:54:43 +0200
78bbef97fc Add missing file Thomas Applencourt 2015-05-11 14:45:37 +0200
4a45182ff7 Put pseudo in pseudo and add suport for SIZE un ezfio.cfg Thomas Applencourt 2015-05-11 14:40:55 +0200
e9903c4bf2 Merge pull request #9 from LCPQ/master Anthony Scemama 2015-05-11 11:22:31 +0200
97b740cc8a Merge pull request #64 from TApplencourt/master Anthony Scemama 2015-05-11 11:19:55 +0200
02cfbc8a8d Merge branch 'master' of github.com:TApplencourt/quantum_package Thomas Applencourt 2015-05-07 16:22:42 +0200
dd93830594 Merge pull request #14 from scemama/master Thomas Applencourt 2015-05-07 16:37:46 +0200
8147c04a21 Remove warning print for convergance Thomas Applencourt 2015-05-07 15:41:59 +0200
2ec05fd08d Remove overflow and 400% acceleration Thomas Applencourt 2015-05-07 11:15:14 +0200
0a1ba724aa Fixed bugs Anthony Scemama 2015-05-06 18:26:36 +0200
8ee7b87954 Removed print Anthony Scemama 2015-05-06 17:02:59 +0200
d6ec67e840 Fixed Full CAS-SD Anthony Scemama 2015-05-06 17:01:45 +0200
bfddb4f9d9 Added EZFIO.cfg and s2_eig test in diag Anthony Scemama 2015-05-06 15:05:08 +0200
9452013782 More clarity Thomas Applencourt 2015-05-05 20:58:41 +0200
bd95f3f86e Gain a Major 50% in int integral Thomas Applencourt 2015-05-05 19:58:33 +0200
17155b5ec1 Optimise a litle the pseudo(10-20%) Thomas Applencourt 2015-05-05 19:13:32 +0200
92258bb7a3 Remove test_int useless function Thomas Applencourt 2015-05-05 16:00:35 +0200
0f26522eed Restore unit test Thomas Applencourt 2015-05-05 15:41:10 +0200
3f33696950 Merge branch 'master' of github.com:TApplencourt/quantum_package Thomas Applencourt 2015-05-05 15:40:52 +0200
c1c684b0e7 >50% acceleration of int.f90 Thomas Applencourt 2015-05-05 14:22:38 +0200
0a7cd1b4b6 Merge branch 'master' of github.com:TApplencourt/quantum_package Thomas Applencourt 2015-05-05 15:38:31 +0200
9fb1161a55 >50% acceleration of int.f90 Thomas Applencourt 2015-05-05 15:19:17 +0200
69c872333b >50% acceleration of int.f90 Thomas Applencourt 2015-05-05 15:19:17 +0200
a8eaf1cfb4 Add indent Thomas Applencourt 2015-05-05 14:22:38 +0200
db8f905b98 Integration with the new code Thomas Applencourt 2015-05-05 13:39:11 +0200
eeb60de46d solve overflow error in int.f90 for the pseudo Thomas Applencourt 2015-05-05 11:56:37 +0200
7fa6c5f607 Equations in LaTeX format in pseudo Anthony Scemama 2015-05-05 11:44:04 +0200
8dc7ea8481 Touch EZFIO.cfg and ezfio.config when make veryclean for forcing the recompilation of the EZFIO Thomas Applencourt 2015-05-05 11:31:05 +0200
7ccfee69a5 Add qp_utils.py for cache decorator, remove pickl in ei_handler.py Thomas Applencourt 2015-05-05 10:45:44 +0200
ec26b457b3 Change SO2 for HBO in unitest (test need to be fast) Thomas Applencourt 2015-05-05 10:33:22 +0200
ad3d6317b2 Add Pseudo Unit Test for SO2 Thomas Applencourt 2015-05-05 10:28:04 +0200
763e77444d Merge pull request #13 from scemama/master Thomas Applencourt 2015-05-04 22:21:08 +0200
dc20ea7c07 ezfio.pseudo_intergrals => ezfio.pseudo_integrals Thomas Applencourt 2015-05-04 20:26:15 +0200
92209e7df9 -p option for pseudos OK Anthony Scemama 2015-05-04 20:23:06 +0200
8fab38fcc0 InteRgrals corrected Anthony Scemama 2015-05-04 20:19:59 +0200
3b30e4fa4a Fixed PATH error Anthony Scemama 2015-05-04 19:44:09 +0200
ac285a09d9 Merge branch 'master' of github.com:scemama/quantum_package Anthony Scemama 2015-05-04 19:24:25 +0200
52b1b62e8d Merge pull request #8 from TApplencourt/master Anthony Scemama 2015-05-04 19:23:39 +0200
2b32318cb9 Merge branch 'scemama-master' Thomas Applencourt 2015-05-04 19:06:14 +0200
1a9ced8f25 Merge with ao_normalized_ordered_.... Thomas Applencourt 2015-05-04 19:05:28 +0200
7399833020 Fix NEEDED_MODULE and qp_create_module Thomas Applencourt 2015-05-04 17:31:36 +0200
d916fb0b1b Fix NEEDED_MODULE and qp_create_module Thomas Applencourt 2015-05-04 17:26:41 +0200
ed02c317bf Fix NEEDED_MODULE Thomas Applencourt 2015-05-04 17:26:41 +0200
851f7df243 Change veryclean to delete resultfile Thomas Applencourt 2015-05-04 16:07:53 +0200
c283e6b688 Change create_module.sh into qp_create_module.sh and so on Thomas Applencourt 2015-05-04 15:54:51 +0200
df086e5edd Remove check_dependencies.sh, is no handle by module_handler.py Thomas Applencourt 2015-05-04 15:36:58 +0200
b2a6161083 No more SVD in spindeterminants Anthony Scemama 2015-05-04 15:20:14 +0200
fdc415b4a2 Rename only_children... into module_handler.py Thomas Applencourt 2015-05-04 15:03:53 +0200
0199fc1374 Add error message to only_children_to... Thomas Applencourt 2015-05-04 14:44:30 +0200
30ba1fb5c4 Add dot file to only_children_to_all_genealogy.py Thomas Applencourt 2015-05-04 12:30:31 +0200
6316d5a1fd Cleaning only_children_to_all_genealogy.py Thomas Applencourt 2015-05-04 10:30:22 +0200
ae4bc3d71b Don't use pseudo by default Thomas Applencourt 2015-05-02 15:14:50 +0200