|
d6ec67e840
|
Fixed Full CAS-SD
|
2015-05-06 17:01:45 +02:00 |
|
|
bfddb4f9d9
|
Added EZFIO.cfg and s2_eig test in diag
|
2015-05-06 15:05:08 +02:00 |
|
Thomas Applencourt
|
1a9ced8f25
|
Merge with ao_normalized_ordered_....
|
2015-05-04 19:05:28 +02:00 |
|
Thomas Applencourt
|
a531fa6b29
|
Add Pseudo_integrals folder
|
2015-05-02 12:58:21 +02:00 |
|
Thomas Applencourt
|
af52b1c4c3
|
Fix merge issue
|
2015-05-01 10:37:05 +02:00 |
|
Thomas Applencourt
|
acb6b7b16a
|
Add NEED_CHILDREN_MODULE to replace NEEDED_MODULES
|
2015-04-30 18:56:04 +02:00 |
|
Thomas Applencourt
|
1938425cfe
|
Add a return condition for kmax=1, lmax=1 and v_kl=0.d0 in vpseudo
|
2015-04-28 18:12:16 +02:00 |
|
Thomas Applencourt
|
be4db7c56d
|
delete the **** parameters
|
2015-04-28 17:18:19 +02:00 |
|
Thomas Applencourt
|
185616f7e3
|
Add capitzalise to EZFIO_convert_output for consitenciy
|
2015-04-28 14:03:44 +02:00 |
|
|
14d59648af
|
Changed ao_coef to ao_coef_normalized_ordered
|
2015-04-25 01:10:02 +02:00 |
|
Thomas Applencourt
|
cda3a5ee9c
|
Working !
|
2015-04-21 17:43:03 +02:00 |
|
Thomas Applencourt
|
fbab2d613e
|
New version of int.f90 for big alpha but not to much
|
2015-04-21 10:23:03 +02:00 |
|
Thomas Applencourt
|
1fc1124d95
|
Remove open mp and add tmp array
|
2015-04-16 09:41:16 +02:00 |
|
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 |
|