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2,696 Commits 6 Branches 5 Tags 93 MiB
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2696 Commits

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Author SHA1 Message Date
Anthony Scemama
c95e93b0c5 Added qpackage run command 2014-06-27 01:27:09 +02:00
Anthony Scemama
a8e0869151 Added qpackage run command 2014-06-27 01:26:46 +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
Anthony Scemama
974636b265 Generators were broken in previous commit 2014-06-26 09:30:06 +02:00
Anthony Scemama
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
Anthony Scemama
f3fc0fdb8a Natural orbitals implemented 2014-06-20 18:35:26 +02:00
Anthony Scemama
0fb0b9e2ec Put do_mono/diexcitations in generate_h_apply.py 2014-06-20 15:23:04 +02:00
Anthony Scemama
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
Anthony Scemama
12c47364ca Better Hartree-Fock 2014-06-19 22:38:35 +02:00
Anthony Scemama
89a7e3a644 DIIS on the way... 2014-06-19 17:58:45 +02:00
Anthony Scemama
270dc053fa Bug in generators 2014-06-12 23:02:41 +02:00
Anthony Scemama
42d8b4c404 Improved Hartree-Fock 2014-06-12 22:08:53 +02:00
Anthony Scemama
3beea8d230 Added mo_occ and mo_density_matrix providers 2014-06-12 16:37:22 +02:00
Anthony Scemama
40df4452cf Added missing NEEDED_MODULES 2014-06-12 16:21:20 +02:00
Anthony Scemama
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
Anthony Scemama
5818f4f255 Bug corrected in saved wave function 2014-06-09 00:34:36 +02:00
Anthony Scemama
fd5a6ce174 Merge branch 'master' of github.com:LCPQ/quantum_package 2014-06-08 23:58:00 +02:00
Anthony Scemama
0385ded0e4 Restart does not work 2014-06-08 00:22:43 +02:00
Anthony Scemama
33e8f41268 Save wavefunction 2014-06-07 22:07:50 +02:00
Anthony Scemama
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
Anthony Scemama
103a3d92f4 Acceleration for single ref methods 2014-06-06 16:19:14 +02:00
Anthony Scemama
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
Anthony Scemama
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
Anthony Scemama
c4cfc0b3d6 Corrected bitmask bug for Multi-reference 2014-06-03 19:14:12 +02:00
Anthony Scemama
66963eefb8 Asserts removed 2014-06-02 22:41:05 +02:00
Anthony Scemama
dcd5a1274b Previous commit broke SingleRefMethod 2014-06-02 21:47:13 +02:00
Anthony Scemama
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
Anthony Scemama
79ad24bee4 Accelerated openmp 2014-06-02 18:49:34 +02:00
Anthony Scemama
a67225a1a3 Accelerated det_connections 2014-06-02 18:21:17 +02:00
Anthony Scemama
dc3d433d30 Even better selection 2014-06-02 16:42:33 +02:00
Anthony Scemama
a451a89e5a Accelerated selection using dichotomy 2014-06-02 15:18:45 +02:00
Anthony Scemama
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
Anthony Scemama
60faffaae5 Prints in selection 2014-05-31 01:18:02 +02:00