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quantum_package
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2730 Commits

Author SHA1 Message Date
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
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