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640 Commits 6 Branches 5 Tags 93 MiB
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384 Commits

Author SHA1 Message Date
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
Thomas Applencourt
951a4e35e0 CISD (SC)^2 into CISD (SC)^2 SELECTED cause is the name of the module 2015-03-31 09:33:16 +02:00
Anthony Scemama
98da6c7a3e Merge pull request #2 from TApplencourt/master 
Add EZFIO.cfg
 2015-03-30 18:59:31 +02:00
Thomas Applencourt
ac7490635a Add EZFIO.cfg to ezfio_generate_ocaml 2015-03-30 17:36:39 +02:00
Thomas Applencourt
4c3803f383 Add mo_guess into EZFIO.cfg 2015-03-30 16:50:27 +02:00
Thomas Applencourt
96d69921ff Beter doc for ei_handler 2015-03-30 14:56:00 +02:00
Thomas Applencourt
580d2a26df Merge branch 'master' of github.com:TApplencourt/quantum_package 2015-03-30 11:59:36 +02:00
Thomas Applencourt
ed0aaefbea Merge pull request #3 from LCPQ/master 
Merge
 2015-03-30 12:13:02 +02:00
Thomas Applencourt
757b785f30 Fix unit_test 2015-03-30 11:47:56 +02:00
Thomas Applencourt
53f473cfae Add EZFIO.cfg to Hartree_fock 2015-03-30 11:17:09 +02:00
Anthony Scemama
be8818538a Completed SVD ezfio for QMC=Chem 2015-03-28 00:15:09 +01:00
Thomas Applencourt
b281ab1248 Input need a default, not output ! 2015-03-27 16:56:35 +01:00
Thomas Applencourt
fe93782666 ei_handler write Input_full_ci.ml 2015-03-27 16:12:47 +01:00
Anthony Scemama
3284b9d645 Added spindeterminants EZFIO routines 2015-03-27 13:38:44 +01:00
Anthony Scemama
7679af0061 Improved Hartree-Fock convergence 2015-03-26 23:57:17 +01:00
Anthony Scemama
ad3a1792a5 Corrected SegFault with ifort 2015-03-26 23:38:40 +01:00
Thomas Applencourt
9d27774df1 Cleaning of ezfio_generate_provider.py 2015-03-26 20:26:20 +01:00
Anthony Scemama
a500848a8b Improved Ocaml makefile 2015-03-26 01:35:50 +01:00
Anthony Scemama
951538a01d Merge branch 'master' of github.com:scemama/quantum_package 
Conflicts:
	scripts/ezfio_interface.py
	scripts/install_ocaml.sh
 2015-03-26 01:02:12 +01:00
Anthony Scemama
cfb1aac932 Repaired QP 2015-03-26 00:44:37 +01:00
Anthony Scemama
6b2496d0ed Lots of cleaning in scripts and Makefiles 2015-03-26 00:33:45 +01:00
Manu
72eb7905bb add the possibility to avoid the skip in the generators with the select_max criterion and add a full_ci_no_skip.irp.f that uses it 2015-03-25 22:41:49 +01:00
Thomas Applencourt
7332f5c655 INPORTANT 
Add interface : output or interface : input in EZFIO.cfg
Update INSTALL.md
Clean ezfio_interface.py
 2015-03-25 15:27:35 +01:00
Manu
07f47915e8 Merge branch 'master' of https://github.com/LCPQ/quantum_package 2015-03-25 12:10:50 +01:00
Manu
29143cbe0a Fixed bugs of DDCI 2015-03-25 12:06:50 +01:00
Anthony Scemama
4e852bf9a5 Fixed EZFIO.cfg 2015-03-25 10:54:17 +01:00
Anthony Scemama
8748e8e3f4 FOrgot EZFIO.cfg 2015-03-25 09:30:46 +01:00
Anthony Scemama
a6367d4b57 Introduce ezfio_interface.py and EZFIO.cfg in Full_CI 2015-03-24 19:52:01 +01:00
Anthony Scemama
85d611c1ba Compiles with gfortran. Closes #33 2015-03-24 09:39:13 +01:00
Anthony Scemama
7015449031 Beginning work on CASINO interface 2015-03-23 17:18:48 +01:00
Anthony Scemama
2b4c391c1d Cleaning of types in mo integrals 2015-03-22 20:48:37 +01:00
Anthony Scemama
59045f3f73 Merge branch 'master' of github.com:LCPQ/quantum_package 2015-03-20 11:35:45 +01:00
Anthony Scemama
a094629601 Added Huckel guess and fixed compatibility with new EMSL 2015-03-20 11:34:24 +01:00
Manu
3f001ce4cf corrected DDCI 2015-03-20 10:58:24 +01:00
Anthony Scemama
695df46a77 Accelerated H_core guess O(N4) -> O(N3) 2015-03-20 09:03:50 +01:00
Anthony Scemama
3205f83db0 Added SVD test program 2015-03-20 00:15:58 +01:00
Anthony Scemama
f4fe3c4035 Added SVD providers and routines 2015-03-20 00:15:34 +01:00
Anthony Scemama
5c957cf1f2 Merged eginer-master 2015-03-19 21:14:52 +01:00
Anthony Scemama
39bf2889ce Removed memory bottleneck in CISD SC2 2015-03-19 14:08:26 +01:00
Manu
e700670de4 corrected NEEDED_MODULES in src 2015-03-18 13:16:53 +01:00
Manu
31dc7cc641 add create_excitations.irp.f 2015-03-18 11:38:55 +01:00
Manu
f5315414b0 Merge branch 'master' of https://github.com/LCPQ/quantum_package 2015-03-18 11:35:39 +01:00
Manu
6a6c197b9a updated NEEDED_MODULES in src repository 2015-03-18 11:35:16 +01:00
Anthony Scemama
17d7bda91c Cleaned output of CISD SC2 2015-03-17 22:39:11 +01:00
Anthony Scemama
3515cf953b Better estimated PT2 2015-03-16 18:30:38 +01:00
Manu
a4593d7e17 DDCI is working from scratch 2015-03-16 17:33:37 +01:00
Manu
1291270ee9 modified minor things in DDCI 2015-03-16 17:18:52 +01:00
Manu
0ac8bc5b0b add inact bitmask/virtual bitmasks and 2h-2p filter 2015-03-16 14:39:31 +01:00
Anthony Scemama
487ec77613 Added CAS_SD and generators_CAS 2015-03-02 13:58:00 +01:00
Anthony Scemama
b358afb610 Changed bitmask_reference to bitmask_cas 2015-03-02 12:06:31 +01:00
Anthony Scemama
c6886056b3 Bitmasks documentation 2015-03-02 10:38:06 +01:00
Anthony Scemama
7a71170f5f Bitmasks documentation 2015-03-02 10:32:04 +01:00
Anthony Scemama
fa725b305e Bug when N_int > 4 corrected 2015-02-23 19:24:21 +01:00
Anthony Scemama
b7beac4557 Added var_pt2_ratio program to stop at a constant ratio variational/(variational+PT2) 2015-02-23 12:37:43 +01:00
Anthony Scemama
3530cb67d1 Bug when saving excited states solevd 2015-02-12 16:36:41 +01:00
Anthony Scemama
8ad5ab45fc Bug in irpf90 installation 2015-01-19 16:37:29 +01:00
Anthony Scemama
aec0bc01e7 Update README.rst 2015-01-19 11:13:28 +01:00
Anthony Scemama
f735a6f7c4 Added interface for NECI 2015-01-19 10:41:58 +01:00
Anthony Scemama
b16f2a7e48 Minor changes 2015-01-19 10:38:07 +01:00
Anthony Scemama
9676f62674 A lot of cleaning. Removed CIS_dressed. 2015-01-15 14:00:00 +01:00
Anthony Scemama
17ee86908f make -j NPROC 2015-01-11 21:40:04 +01:00
Anthony Scemama
32ce5e46d0 make compiles everything 2015-01-11 20:28:33 +01:00
Anthony Scemama
d6e172ca4a Repaired SCF 2015-01-11 16:01:46 +01:00