10
0
mirror of https://github.com/LCPQ/quantum_package synced 2024-12-25 13:53:49 +01:00
Commit Graph

33 Commits

Author SHA1 Message Date
Thomas Applencourt
b964301fd6 Put all the same size and allocate in int.f90 2015-04-14 16:14:58 +02:00
Thomas Applencourt
4a82305042 Print debug for n !! 2015-04-14 09:26:58 +02:00
Thomas Applencourt
79ee1f5a08 Working for the LOCAL part of NaCl 2015-04-13 18:50:37 +02:00
Thomas Applencourt
268b252e11 Working for Li2 but with **WARNING** bad convergence in int_prod_bessel 2015-04-13 18:38:46 +02:00
Thomas Applencourt
25f3b2ee01 Working for Li2 but with **WARNING** bad convergence in int_prod_bessel 2015-04-13 15:04:27 +02:00
Thomas Applencourt
e07351c729 Pseduo readme 2015-04-13 13:36:01 +02:00
Thomas Applencourt
70de4546b8 Merge pull request #8 from TApplencourt/master
Merge
2015-04-13 13:44:22 +02:00
Thomas Applencourt
5947026af0 Fix update_README.py 2015-04-13 10:55:48 +02:00
Thomas Applencourt
c1d69942c0 working bug ugly pot_ao_ints 2015-04-10 16:02:21 +02:00
Thomas Applencourt
1cb79a58a4 Realy ugly (need to use create_ez and set alpha and beta), but working 2015-04-10 09:43:28 +02:00
Thomas Applencourt
64ea60c727 Working Local 2015-04-07 16:59:42 +02:00
Thomas Applencourt
cca5ebc404 Move need.irp.f into MonoInts 2015-04-07 14:24:05 +02:00
Thomas Applencourt
ef65e3e513 New int.f90 working with A=B=C 2015-04-07 10:27:22 +02:00
Thomas Applencourt
5240e59d40 Mv Pseudo in MonoInts 2015-04-07 08:48:10 +02:00
6b2496d0ed Lots of cleaning in scripts and Makefiles 2015-03-26 00:33:45 +01:00
5c957cf1f2 Merged eginer-master 2015-03-19 21:14:52 +01:00
Manu
6a6c197b9a updated NEEDED_MODULES in src repository 2015-03-18 11:35:16 +01:00
9676f62674 A lot of cleaning. Removed CIS_dressed. 2015-01-15 14:00:00 +01:00
Manu
04206f8d31 mend 2015-01-09 17:11:31 +01:00
Manu
0242bf9303 Molden interface 2015-01-07 16:52:58 +01:00
1f17af5306 NEEDS IRPF90 1.4.1 -- Cleaned all PROVIDEs 2014-10-08 23:24:55 +02:00
0fb0b9e2ec Put do_mono/diexcitations in generate_h_apply.py 2014-06-20 15:23:04 +02:00
5c7a4da88d Setup environment repaired 2014-06-07 16:44:37 +02:00
a67225a1a3 Accelerated det_connections 2014-06-02 18:21:17 +02:00
Manu
868ef807bd CISD_SC2 ok, CISD_SC2_selected ok 2014-05-30 18:07:04 +02:00
64a14b52e9 Selection and perturbation work. Introduced new tests. 2014-05-24 02:39:18 +02:00
62811d792b Bug in Lowdin orthonormalization openMP 2014-05-21 18:35:14 +02:00
Manu
3b18250977 CIS(DT) works 2014-05-19 18:35:56 +02:00
13ee3531ee Acceleration of filter_connected and Davidson 2014-05-16 09:42:28 +02:00
3e7c65d858 Updated documentation 2014-05-14 00:01:31 +02:00
b02cfe8dc3 CISD OK 2014-05-13 13:57:58 +02:00
c03132b4f9 Minor changes in Hartree-Fock 2014-04-24 12:31:15 +02:00
0764aa259d Added Mono Integrals. Works in openMP 2014-04-16 22:16:32 +02:00