|
|
8842c1ff76
|
Direct integral driven HF
|
2014-09-22 21:02:10 +02:00 |
|
|
|
636d6b2e0d
|
Hartree-Fock is lightning fast
|
2014-09-22 20:19:56 +02:00 |
|
|
|
de866cf780
|
Merge branch 'master' into HF_accel
|
2014-09-22 18:26:56 +02:00 |
|
|
|
0f6cecccfa
|
HF small Acceleration
|
2014-09-22 18:26:22 +02:00 |
|
|
|
eb25d52e22
|
Not working
|
2014-09-20 23:45:18 +02:00 |
|
|
|
3918134a4f
|
Added Schrwartz screening
|
2014-09-19 11:35:53 +02:00 |
|
|
|
1316735589
|
Added key -> i,j,k,l function in maps
|
2014-09-19 11:32:45 +02:00 |
|
|
|
ef46f87bc6
|
Accelerated Hartree-Fock
|
2014-09-19 02:01:06 +02:00 |
|
|
|
0fb8c3b7ae
|
xyz to ezfio works
|
2014-09-18 17:01:43 +02:00 |
|
|
|
12c7bcf99d
|
Robots.txt
|
2014-09-18 10:04:00 +02:00 |
|
|
|
ad9107ec85
|
Working on the basis set in xyz->ezfio
|
2014-09-17 23:47:13 +02:00 |
|
|
|
6955bbe816
|
Modifying qp_create_ezfio_from_xyz.ml
|
2014-09-17 22:15:39 +02:00 |
|
|
|
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 |
|
|
|
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 |
|
|
|
a4688e7500
|
Bitmasks OK
|
2014-09-17 00:39:21 +02:00 |
|
|
|
5deb211473
|
Renaming of ocaml modules with capital letters
|
2014-09-16 23:17:22 +02:00 |
|
|
|
cb509d2d93
|
Changing qp_set_mo_class.ml. Not finished yet
|
2014-09-16 18:58:42 +02:00 |
|
|
|
7a9316df55
|
Corrected create_ezfio_from_xyz.ml
|
2014-09-10 15:11:40 +02:00 |
|
|
|
cac713584d
|
Merge branch 'master' of github.com:LCPQ/quantum_package
|
2014-09-10 15:01:26 +02:00 |
|
|
|
17c71c3162
|
Selectors and generators default -> 0.999 of norm
|
2014-09-06 01:04:48 +02:00 |
|
|
|
cf475aedf7
|
Acceleration
|
2014-09-06 00:51:55 +02:00 |
|
|
|
b2e65031e6
|
Acceleration : parallelism of PT2
|
2014-09-05 23:55:03 +02:00 |
|
|
|
9e34e22e62
|
Cleaning scripts
|
2014-09-02 16:22:00 +02:00 |
|
|
|
563a8bea4d
|
Added xyz types in symmetry (ocaml)
|
2014-08-27 16:38:13 +02:00 |
|
|
|
19fbdd88c6
|
Added set_mo_class ocaml script
|
2014-08-26 15:31:16 +02:00 |
|
|
|
caafe823be
|
Added Molecule.of_xyz_file
|
2014-08-26 14:39:23 +02:00 |
|
|
|
9bffc0883b
|
Added molecule in ocaml
|
2014-08-24 20:00:26 +02:00 |
|
|
|
96de00ea77
|
Removed check_output in update_README.py
|
2014-08-24 17:22:12 +02:00 |
|
|
|
de1ba24470
|
Merge branch 'master' of github.com:LCPQ/quantum_package
|
2014-08-23 19:29:06 +02:00 |
|
|
|
ef7f80016c
|
Some utilities for input
|
2014-08-23 17:07:47 +02:00 |
|
|
|
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 |
|
|
|
256efa75b8
|
Added GTOs in Ocaml
|
2014-08-13 17:54:32 +02:00 |
|
|
|
7c8a66c6e9
|
Added cc-pVDZ basis set and periodic table data
|
2014-08-13 16:00:52 +02:00 |
|
|
|
942b9339c6
|
Added ezfio_defaults in data
|
2014-07-29 14:23:33 +02:00 |
|
|
|
61771af83a
|
Removed H_apply_threshold
|
2014-07-29 12:11:26 +02:00 |
|
|
|
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 |
|
|
|
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 |
|
