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Author SHA1 Message Date
Anthony Scemama
ad9107ec85 Working on the basis set in xyz->ezfio 2014-09-17 23:47:13 +02:00
Anthony Scemama
6955bbe816 Modifying qp_create_ezfio_from_xyz.ml 2014-09-17 22:15:39 +02:00
Anthony Scemama
61d54ffbfc Added Long_basis in ocaml 2014-09-17 14:57:28 +02:00
Anthony Scemama
caa59e03c7 Merge branch 'master' of lpqlx139:quantum_package 2014-09-17 12:35:11 +02:00
Anthony Scemama
5ec739084a Lazy evaluation of bit_kind_size 2014-09-17 12:34:31 +02:00
Anthony Scemama
3c0bdc9572 Added truncate_wf 2014-09-17 12:27:04 +02:00
Anthony Scemama
9bce6b8a2e Added default for n_int in ocaml 2014-09-17 11:49:00 +02:00
Anthony Scemama
a4688e7500 Bitmasks OK 2014-09-17 00:39:21 +02:00
Anthony Scemama
5deb211473 Renaming of ocaml modules with capital letters 2014-09-16 23:17:22 +02:00
Anthony Scemama
cb509d2d93 Changing qp_set_mo_class.ml. Not finished yet 2014-09-16 18:58:42 +02:00
Anthony Scemama
7a9316df55 Corrected create_ezfio_from_xyz.ml 2014-09-10 15:11:40 +02:00
Anthony Scemama
cac713584d Merge branch 'master' of github.com:LCPQ/quantum_package 2014-09-10 15:01:26 +02:00
Anthony Scemama
17c71c3162 Selectors and generators default -> 0.999 of norm 2014-09-06 01:04:48 +02:00
Anthony Scemama
cf475aedf7 Acceleration 2014-09-06 00:51:55 +02:00
Anthony Scemama
b2e65031e6 Acceleration : parallelism of PT2 2014-09-05 23:55:03 +02:00
Anthony Scemama
9e34e22e62 Cleaning scripts 2014-09-02 16:22:00 +02:00
Anthony Scemama
563a8bea4d Added xyz types in symmetry (ocaml) 2014-08-27 16:38:13 +02:00
Anthony Scemama
19fbdd88c6 Added set_mo_class ocaml script 2014-08-26 15:31:16 +02:00
Anthony Scemama
caafe823be Added Molecule.of_xyz_file 2014-08-26 14:39:23 +02:00
Anthony Scemama
9bffc0883b Added molecule in ocaml 2014-08-24 20:00:26 +02:00
Anthony Scemama
96de00ea77 Removed check_output in update_README.py 2014-08-24 17:22:12 +02:00
Anthony Scemama
de1ba24470 Merge branch 'master' of github.com:LCPQ/quantum_package 2014-08-23 19:29:06 +02:00
Anthony Scemama
ef7f80016c Some utilities for input 2014-08-23 17:07:47 +02:00
Anthony Scemama
0cdae777d5 Function to read the basis of an element 2014-08-23 16:18:19 +02:00
Manu
1229781220 Bug in map_integrals.irp.d fixed 2014-08-21 11:14:30 +02:00
Manu
8a966ed732 Bug fixed in perturbation_projected_sc2 2014-08-16 19:00:29 +02:00
Manu
6f805d17d5 CISD_SC2_selection with n_det_max_cisd_sc2, pt2_max and do_pt2_end 2014-08-16 16:06:27 +02:00
Anthony Scemama
256efa75b8 Added GTOs in Ocaml 2014-08-13 17:54:32 +02:00
Anthony Scemama
7c8a66c6e9 Added cc-pVDZ basis set and periodic table data 2014-08-13 16:00:52 +02:00
Anthony Scemama
942b9339c6 Added ezfio_defaults in data 2014-07-29 14:23:33 +02:00
Anthony Scemama
61771af83a Removed H_apply_threshold 2014-07-29 12:11:26 +02:00
Anthony Scemama
590c5628e4 setup_environment.sh bug solved 2014-07-28 14:09:55 +02:00
Manu
30f354c866 Merge branch 'master' of github.com:LCPQ/quantum_package 
Conflicts:
	src/Hartree_Fock/Fock_matrix.irp.f
 2014-07-16 15:36:33 +02:00
Manu
ce7ee6cc6f Fixed bug in FCI 2014-07-16 15:35:51 +02:00
Manu
a282c8d4ae Wall_0 2014-07-16 14:03:05 +02:00
Anthony Scemama
d686bd8472 Added save_dets for qmc 2014-07-15 20:11:25 +02:00
Anthony Scemama
275fe6aca8 test.irp.f is now checked 2014-07-14 18:52:32 +02:00
Anthony Scemama
8fe64c8b9b Corrected tests in AOs 2014-07-14 18:45:10 +02:00
Anthony Scemama
a9f871cd49 Hartree-Fock fixed when ao_num /= mo_tot_num 2014-07-14 17:38:03 +02:00
Anthony Scemama
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
Anthony Scemama
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
Anthony Scemama
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
a3f1fce4aa selectors_max fixed 2014-06-27 10:36:40 +02:00
Manu
b8821ce04c Merge branch 'master' of github.com:LCPQ/quantum_package 2014-06-27 10:16:48 +02:00
Manu
23351d6896 do not read wf systematic 2014-06-27 10:16:40 +02:00
Anthony Scemama
c95e93b0c5 Added qpackage run command 2014-06-27 01:27:09 +02:00