|
|
d686bd8472
|
Added save_dets for qmc
|
2014-07-15 20:11:25 +02:00 |
|
|
|
275fe6aca8
|
test.irp.f is now checked
|
2014-07-14 18:52:32 +02:00 |
|
|
|
8fe64c8b9b
|
Corrected tests in AOs
|
2014-07-14 18:45:10 +02:00 |
|
|
|
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 |
|
|
|
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 |
|
|
|
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 |
|
|
|
974636b265
|
Generators were broken in previous commit
|
2014-06-26 09:30:06 +02:00 |
|
|
|
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 |
|
|
|
f3fc0fdb8a
|
Natural orbitals implemented
|
2014-06-20 18:35:26 +02:00 |
|
|
|
0fb0b9e2ec
|
Put do_mono/diexcitations in generate_h_apply.py
|
2014-06-20 15:23:04 +02:00 |
|
|
|
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 |
|
|
|
12c47364ca
|
Better Hartree-Fock
|
2014-06-19 22:38:35 +02:00 |
|
|
|
89a7e3a644
|
DIIS on the way...
|
2014-06-19 17:58:45 +02:00 |
|
|
|
270dc053fa
|
Bug in generators
|
2014-06-12 23:02:41 +02:00 |
|
|
|
42d8b4c404
|
Improved Hartree-Fock
|
2014-06-12 22:08:53 +02:00 |
|
|
|
3beea8d230
|
Added mo_occ and mo_density_matrix providers
|
2014-06-12 16:37:22 +02:00 |
|
|
|
40df4452cf
|
Added missing NEEDED_MODULES
|
2014-06-12 16:21:20 +02:00 |
|
|
|
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 |
|
|
|
5818f4f255
|
Bug corrected in saved wave function
|
2014-06-09 00:34:36 +02:00 |
|
|
|
fd5a6ce174
|
Merge branch 'master' of github.com:LCPQ/quantum_package
|
2014-06-08 23:58:00 +02:00 |
|
|
|
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 |
|
|
|
66963eefb8
|
Asserts removed
|
2014-06-02 22:41:05 +02:00 |
|
|
|
dcd5a1274b
|
Previous commit broke SingleRefMethod
|
2014-06-02 21:47:13 +02:00 |
|
|
|
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 |
|
