LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-11-07 22:53:57 +01:00
Code Issues Releases Wiki Activity
751 Commits 6 Branches 5 Tags 93 MiB
23921b3e08
Commit Graph

446 Commits

Author SHA1 Message Date
Anthony Scemama
8ee7b87954 Removed print 2015-05-06 17:02:59 +02:00
Anthony Scemama
d6ec67e840 Fixed Full CAS-SD 2015-05-06 17:01:45 +02:00
Anthony Scemama
bfddb4f9d9 Added EZFIO.cfg and s2_eig test in diag 2015-05-06 15:05:08 +02:00
Thomas Applencourt
9452013782 More clarity 2015-05-05 21:01:23 +02:00
Thomas Applencourt
bd95f3f86e Gain a Major 50% in int integral 2015-05-05 19:58:33 +02:00
Thomas Applencourt
17155b5ec1 Optimise a litle the pseudo(10-20%) 2015-05-05 19:13:32 +02:00
Thomas Applencourt
92258bb7a3 Remove test_int useless function 2015-05-05 16:00:35 +02:00
Thomas Applencourt
c1c684b0e7 >50% acceleration of int.f90 2015-05-05 15:40:23 +02:00
Thomas Applencourt
db8f905b98 Integration with the new code 2015-05-05 13:39:11 +02:00
Thomas Applencourt
eeb60de46d solve overflow error in int.f90 for the pseudo 2015-05-05 11:56:37 +02:00
Anthony Scemama
7fa6c5f607 Equations in LaTeX format in pseudo 2015-05-05 11:44:04 +02:00
Thomas Applencourt
7ccfee69a5 Add qp_utils.py for cache decorator, remove pickl in ei_handler.py 2015-05-05 11:05:27 +02:00
Thomas Applencourt
ad3d6317b2 Add Pseudo Unit Test for SO2 2015-05-05 10:28:04 +02:00
Anthony Scemama
3b30e4fa4a Fixed PATH error 2015-05-04 19:44:09 +02:00
Anthony Scemama
ac285a09d9 Merge branch 'master' of github.com:scemama/quantum_package 2015-05-04 19:24:25 +02:00
Thomas Applencourt
1a9ced8f25 Merge with ao_normalized_ordered_.... 2015-05-04 19:05:28 +02:00
Thomas Applencourt
d916fb0b1b Fix NEEDED_MODULE and qp_create_module 2015-05-04 17:30:48 +02:00
Thomas Applencourt
c283e6b688 Change create_module.sh into qp_create_module.sh and so on 2015-05-04 16:03:38 +02:00
Thomas Applencourt
df086e5edd Remove check_dependencies.sh, is no handle by module_handler.py 2015-05-04 15:53:42 +02:00
Anthony Scemama
b2a6161083 No more SVD in spindeterminants 2015-05-04 15:20:14 +02:00
Thomas Applencourt
fdc415b4a2 Rename only_children... into module_handler.py 2015-05-04 15:03:53 +02:00
Thomas Applencourt
6316d5a1fd Cleaning only_children_to_all_genealogy.py 2015-05-04 10:30:22 +02:00
Thomas Applencourt
cdc9f46428 Suport pseudo in qp_create 2015-05-02 14:50:23 +02:00
Thomas Applencourt
b1ab3c5ce4 Add EZFIO.cfg for Pseudo_integrals 2015-05-02 13:53:45 +02:00
Thomas Applencourt
e5096621f2 Fix set_pseudo_integrals_do_pseudo = False in test 2015-05-02 13:29:57 +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
5d29f3c8d9 Put prepare_ezfio.sh in ezfio_interface/ 2015-04-30 14:27:32 +02:00
Thomas Applencourt
281dd89c25 Move create script into create folder 2015-04-30 14:10:41 +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
Anthony Scemama
14d59648af Changed ao_coef to ao_coef_normalized_ordered 2015-04-25 01:10:02 +02:00
Thomas Applencourt
0199837d2c Merging... 2015-04-21 17:51:30 +02:00
Thomas Applencourt
2090015c61 Merge pull request #10 from TApplencourt/master 
Merge with master
 2015-04-21 18:00:32 +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
bf997c5583 Add all the mising file... 2015-04-20 18:42:52 +02:00
Thomas Applencourt
8054b1e58a New version of int.f90 for big alpha but not to much 2015-04-20 17:17:36 +02:00
Thomas Applencourt
3e2a3dfe0e Put ezfio_filanme in output_ 2015-04-20 15:41:19 +02:00
Thomas Applencourt
3b59fca0c7 Add EZFIO.cfg in determinants 2015-04-20 15:20:38 +02:00
Thomas Applencourt
78d42e2455 Add ezfio_dir to optional keyword in EZFIO.cfg 2015-04-20 09:48:38 +02:00
Thomas Applencourt
db558258b2 Remove WILL be DELETED and change ezfio_with_default in concequance 2015-04-20 09:11:12 +02:00
Anthony Scemama
030c89b957 Solved True/true problem 2015-04-19 16:45:31 +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
Anthony Scemama
2b4f760e34 Accelerated spindeterminants 2015-04-14 02:00:58 +02:00
Anthony Scemama
38716d2e88 Merge pull request #7 from LCPQ/master 
Merge with V2
 2015-04-13 23:50:51 +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
e4b4871cb5 Remove fancy_type pickled when Make veryclean is call 2015-04-13 09:57:17 +02:00
Thomas Applencourt
92ce14a9b0 true -> True for the convention 2015-04-13 09:51:36 +02:00
Anthony Scemama
38c10bd390 psi_svd_matrix built in parallel 2015-04-11 13:13:44 +02:00
Anthony Scemama
7d7626df53 Cleaning 2015-04-10 19:32:35 +02:00
Thomas Applencourt
0e9f78d51d Merge #2 2015-04-10 18:13:06 +02:00
Thomas Applencourt
6958490a02 Merge 2015-04-10 18:10:03 +02:00
Thomas Applencourt
1abca0aa68 Trying to merge 2015-04-10 18:05:47 +02:00
Anthony Scemama
47d913a9ce Fixed CAS-SD 2015-04-10 17:26:07 +02:00
Thomas Applencourt
c1d69942c0 working bug ugly pot_ao_ints 2015-04-10 16:02:21 +02:00
Anthony Scemama
6ac88cf789 Forgot file 2015-04-10 11:06:33 +02:00
Anthony Scemama
44e4cbe4b3 Forgot file 2015-04-10 10:37:07 +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
Anthony Scemama
17126c779e Forgt EZFIO.cfg file 2015-04-10 00:45:09 +02:00
Anthony Scemama
8bb2c8c898 Removed debug in connected_to_ref.irp.f 2015-04-10 00:44:12 +02:00
Anthony Scemama
b5b211aaea MRCC is parallelized 2015-04-09 23:59:06 +02:00
Anthony Scemama
0f2bdedb90 Moves psi_cas in Dets 2015-04-09 22:32:25 +02:00
Anthony Scemama
99e63935d4 MRCC works 2015-04-09 21:46:37 +02:00
Anthony Scemama
102bbb0b4f Lots of minor fixes 2015-04-09 21:46:28 +02:00
Anthony Scemama
dd1a51af63 CAS-SD and CAS-SD selected 2015-04-09 10:57:15 +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
Anthony Scemama
dcd9310033 Solved problem with lowercases 2015-04-07 10:50:37 +02:00
Thomas Applencourt
ef65e3e513 New int.f90 working with A=B=C 2015-04-07 10:27:22 +02:00
Anthony Scemama
9b2324ae51 Solved problem with lowercases 2015-04-07 10:17:38 +02:00
Thomas Applencourt
5240e59d40 Mv Pseudo in MonoInts 2015-04-07 08:48:10 +02:00
Thomas Applencourt
37e049ea1a Add ezfio support 2015-04-03 18:44:08 +02:00
Anthony Scemama
fe3c2bb875 Minor changes 2015-04-03 14:26:14 +02:00
Thomas Applencourt
e5c2d5ee65 add michel routine 2015-04-03 13:34:27 +02:00
Anthony Scemama
3a00a533f2 Merge branch 'master' of git://github.com/TApplencourt/quantum_package into TApplencourt-master 2015-04-03 12:39:03 +02:00
Thomas Applencourt
26e41d52a5 Fix conflicts 2015-04-02 15:04:18 +02:00
Thomas Applencourt
2a58db3f77 Fix conflicts 2015-04-02 15:03:30 +02:00
Anthony Scemama
b797a9ed69 Merge branch 'master' of git://github.com/LCPQ/quantum_package 
Conflicts:
	src/NEEDED_MODULES
 2015-04-02 12:08:13 +02:00
Anthony Scemama
98f2454592 Merge pull request #3 from TApplencourt/master 
BiInt => Bi_elec_integrales and many minor bug
 2015-04-02 12:04:10 +02:00
Anthony Scemama
2204bc4aba Corrected CAS-SD bug 2015-04-02 11:40:16 +02:00
Anthony Scemama
c8c64a76ff Renamed psi_generators in psi_det_generators 2015-04-02 10:26:45 +02:00
Anthony Scemama
a95adca2c7 Working on MRCC 2015-04-02 10:13:33 +02:00
Thomas Applencourt
1b6a3d74a1 Add print into output on cisd_sc2_selection.irp.f 2015-04-01 15:50:34 +02:00
Thomas Applencourt
780b0276ee Amelioration of unit test 2015-04-01 14:56:52 +02:00
Thomas Applencourt
88db8c9ae6 Add new type Disk_access (Read Write None) 2015-04-01 14:14:01 +02:00
Anthony Scemama
ad75f3fd68 Working on MRCC 2015-04-01 13:23:02 +02:00
Anthony Scemama
18b038e06d Corrected little bugs 2015-04-01 13:22:00 +02:00
Thomas Applencourt
855e839c35 '=' is not alowed in EZFIO.cfg. Ocaml bug 2015-03-31 11:45:18 +02:00
Thomas Applencourt
ba805c3d8e '=' is not alowed in EZFIO.cfg. Ocaml bug 2015-03-31 11:41:07 +02:00
Thomas Applencourt
0a8d393dbc BiInt => Bielec_integrals 2015-03-31 10:51:11 +02:00