LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-12-28 23:26:09 +01:00
Code Issues Releases Wiki Activity
1,316 Commits 6 Branches 5 Tags 93 MiB
4205cadd35
Commit Graph

1316 Commits

This Branch
This Branch
All Branches
Author SHA1 Message Date
Anthony Scemama
34d81fc372 MO to AO and AO to MO subroutines 2014-10-03 15:24:04 +02:00
Anthony Scemama
9a439a25ac Added progress bar 2014-10-02 01:06:13 +02:00
Anthony Scemama
444c45a06b Forgot file 2014-10-01 21:00:57 +02:00
Anthony Scemama
3cc8fca451 Fixed issue #12 2014-09-29 20:36:48 +02:00
Anthony Scemama
609cc1b7a4 Accelerated AO integrals 2014-09-26 19:17:00 +02:00
Anthony Scemama
9485610d5d Vector aligned accelerates AO integrals 2014-09-26 14:52:27 +02:00
Anthony Scemama
79457c87fb 15% acceleration in AOs 2014-09-26 14:35:39 +02:00
Anthony Scemama
1efb1c3687 Gained another 21% on AO integrals 2014-09-25 00:35:24 +02:00
Anthony Scemama
56df7257af 35% acceleration of AO integrals 2014-09-24 17:53:52 +02:00
Anthony Scemama
f99c4c16cf Small HF acceleration 2014-09-22 23:41:19 +02:00
Anthony Scemama
466fb8eb50 Safer thresholds in integrals 2014-09-22 22:00:42 +02:00
Anthony Scemama
8842c1ff76 Direct integral driven HF 2014-09-22 21:02:10 +02:00
Anthony Scemama
636d6b2e0d Hartree-Fock is lightning fast 2014-09-22 20:19:56 +02:00
Anthony Scemama
de866cf780 Merge branch 'master' into HF_accel 2014-09-22 18:26:56 +02:00
Anthony Scemama
0f6cecccfa HF small Acceleration 2014-09-22 18:26:22 +02:00
Anthony Scemama
eb25d52e22 Not working 2014-09-20 23:45:18 +02:00
Anthony Scemama
3918134a4f Added Schrwartz screening 2014-09-19 11:35:53 +02:00
Anthony Scemama
1316735589 Added key -> i,j,k,l function in maps 2014-09-19 11:32:45 +02:00
Anthony Scemama
ef46f87bc6 Accelerated Hartree-Fock 2014-09-19 02:01:06 +02:00
Anthony Scemama
0fb8c3b7ae xyz to ezfio works 2014-09-18 17:01:43 +02:00
Anthony Scemama
12c7bcf99d Robots.txt 2014-09-18 10:04:00 +02:00
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