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v1.1

23ab125883 Fixed QMCPACK interface Anthony Scemama 2017-07-15 18:06:20 +02:00
6ff6a031ae Merge branch 'master' of github.com:scemama/quantum_package Anthony Scemama 2017-07-15 18:03:21 +02:00
a8edfa0490 Update qp_convert_qmcpack_to_ezfio.py Thomas Applencourt 2017-07-14 22:52:27 -05:00
68e9657a7a Update qp_convert_qmcpack_to_ezfio.py Thomas Applencourt 2017-07-14 22:47:55 -05:00
660b959362 Update qp_print_basis.ml Thomas Applencourt 2017-07-14 22:28:31 -05:00
1a2e605d08 Update qp_convert_qmcpack_to_ezfio.py Thomas Applencourt 2017-07-14 22:27:35 -05:00
8c341dde9e Update qp_convert_qmcpack_to_ezfio.py Thomas Applencourt 2017-07-14 20:09:13 -05:00
edcfa8be85 Merge pull request #209 from scemama/master Thomas Applencourt 2017-07-14 19:38:41 -05:00
727b79bcab Update qp_convert_qmcpack_to_ezfio.py Thomas Applencourt 2017-07-14 19:20:10 -05:00
2beeb454a4 Solved bug for large calculations Anthony Scemama 2017-07-15 01:02:13 +02:00
e7b61d6f7b Merge eos:quantum_package Anthony Scemama 2017-07-15 01:23:21 +02:00
ac0a0ff186 Solved bug for large calculations Anthony Scemama 2017-07-15 01:02:13 +02:00
90abc27d62 Removed qmcpack Anthony Scemama 2017-07-15 00:42:22 +02:00
24725e60e6 Removed memory bottleneck Anthony Scemama 2017-07-14 21:49:32 +00:00
5906cb5ac3 Fixed truncate_wf_spin Anthony Scemama 2017-07-14 19:31:57 +00:00
c46f4c5014 Fixed truncate Anthony Scemama 2017-07-14 14:15:34 +00:00
ca1cdbe79a Fixed save_for_qmcpack Anthony Scemama 2017-07-14 14:13:01 +00:00
85862811ad Truncation in QMC and 4-idx Anthony Scemama 2017-07-14 01:24:51 +00:00
67da0834f5 Correct annoying QMC bug Anthony Scemama 2017-07-14 03:12:46 +02:00
0483b7c3a0 Update EZFIO.cfg Thomas Applencourt 2017-07-12 18:50:15 -05:00
51d42a2187 Merge branch 'LCPQ-master' Anthony Scemama 2017-07-12 23:59:40 +02:00
f3b2bea214 Merged QMC modules (#208) Anthony Scemama 2017-07-12 23:58:45 +02:00
2c8b68fada Merged QmcChem and qmcpack modules Anthony Scemama 2017-07-12 23:47:44 +02:00
64343b63a4 Truncated wf a la QMC=Chem Anthony Scemama 2017-07-12 23:44:37 +02:00
31efb20a18 Fixed mmap Anthony Scemama 2017-07-12 23:23:46 +02:00
bc89110eaf Merge pull request #207 from scemama/master Thomas Applencourt 2017-07-12 13:39:45 -05:00
e1e786033c Merge branch 'master' of github.com:scemama/quantum_package Anthony Scemama 2017-07-12 19:56:54 +02:00
7842351f85 Fixed bug in mmap Anthony Scemama 2017-07-12 19:55:21 +02:00
10dd86c72e Update pseudo.bats Thomas Applencourt 2017-07-11 19:50:34 -05:00
79092e976e Workarroub BLAS-LAPCK error #53 or #51 Thomas Applencourt 2017-07-11 19:39:18 -05:00
ed945404e8 Remove comment Thomas Applencourt 2017-07-11 19:29:14 -05:00
6858762745 Update hf.bats Thomas Applencourt 2017-07-11 19:17:51 -05:00
3f6ea94fa3 Added None flag in save_natorb Anthony Scemama 2017-07-12 01:34:18 +02:00
83dc0420a0 Update EZFIO.cfg Thomas Applencourt 2017-07-11 17:15:11 -05:00
bbb2c925b8 Typo Anthony Scemama 2017-07-11 07:18:59 +02:00
676aea2dfd Fixed ao_ortho_canonical Anthony Scemama 2017-07-05 13:00:19 +02:00
3b99dd60aa Added qmc_create_wf.irp.f Anthony Scemama 2017-07-05 12:58:12 +02:00
703ea08146 Fixed bug in xyz file Anthony Scemama 2017-07-05 12:57:26 +02:00
fea4176820 save Anthony Scemama 2017-07-03 15:31:03 +02:00
512c9dad07 Added fast e_curve_qmc.irp.f Anthony Scemama 2017-06-28 17:45:30 +02:00
4e894dc393 Removed align Anthony Scemama 2017-06-27 20:41:54 +02:00
113f0757ee Added save iterations to Full_CI_ZMQ (#203) v1.1 madgal 2017-06-27 13:30:09 -05:00
5b70d171fe Merge pull request #204 from scemama/master Thomas Applencourt 2017-06-26 15:06:54 -05:00
c2cbe390e1 Fixed ddcc1a5 Anthony Scemama 2017-06-26 20:35:07 +02:00
78741169d8 Merge branch 'master' of github.com:LCPQ/quantum_package into LCPQ-master Anthony Scemama 2017-06-26 19:59:37 +02:00
45cafb9000 Removed do_pt2_end for do_pt2 Anthony Scemama 2017-06-26 19:12:44 +02:00
17dd70e86d Cleaning Anthony Scemama 2017-06-26 18:27:52 +02:00
5f357ee68b Working on Slater dressing Anthony Scemama 2017-06-26 18:11:49 +02:00
ddcc1a5e51 Merge branch 'master' of github.com:LCPQ/quantum_package Anthony Scemama 2017-06-26 09:30:09 +02:00
a59a6b002c Create fci_zmq_pt2 for PR #203 Anthony Scemama 2017-06-26 09:29:14 +02:00
3756b0a26a Added mo_energies as diff of expectation values of ionized wfs Anthony Scemama 2017-06-23 15:18:19 +02:00
7eb7e2134a Working on dressing Anthony Scemama 2017-06-19 20:38:28 +02:00
73de13320b Merge pull request #201 from scemama/master Thomas Applencourt 2017-06-19 10:03:14 -05:00
22e08fa6d6 Fixed bug Anthony Scemama 2017-06-19 11:14:03 +02:00
1814e2f3e7 Merge branch 'master' of github.com:scemama/quantum_package Anthony Scemama 2017-06-19 09:43:01 +02:00
14158742bf Review Anthony Scemama 2017-06-19 09:42:52 +02:00
fb66363edd Merge branch 'master' into master Anthony Scemama 2017-06-16 18:43:17 +02:00
1d1d680bdd Update Travis Anthony Scemama 2017-06-16 18:28:05 +02:00
19fa7dc257 Update Travis to trusty Anthony Scemama 2017-06-16 18:07:27 +02:00
bee9f60769 Fixed DIIS Anthony Scemama 2017-06-16 17:48:09 +02:00
783c890dbe Fixed SCF Anthony Scemama 2017-06-16 15:59:23 +02:00
7b55cfad05 Cusp dressing almost OK Anthony Scemama 2017-06-16 15:35:52 +02:00
7a2acd04ea Errors in QPtypes Anthony Scemama 2017-06-13 13:13:02 +02:00
e986a3cd44 Introduced mo_class in EZFIO Anthony Scemama 2017-06-13 12:20:55 +02:00
b65846597a Fixed bugs in dressing Anthony Scemama 2017-06-12 16:31:34 +02:00
7ccd2c962c Merge branch 'master' of github.com:scemama/quantum_package Anthony Scemama 2017-06-08 22:16:42 +02:00
4cb4d5e416 Working on Slater dressing Anthony Scemama 2017-06-08 22:15:42 +02:00
6625918d1f Merge (#54) Anthony Scemama 2017-06-08 21:31:43 +02:00
d533eb50c1 Fix Read Integral (#197) Thomas Applencourt 2017-06-08 14:30:39 -05:00
9242ca4584 read_integrals works Anthony Scemama 2017-06-08 11:19:35 +02:00
ed0336a85b SlaterDressed Anthony Scemama 2017-06-08 10:24:24 +02:00
ab626735de Valgrind OK with dsyevr Anthony Scemama 2017-06-07 23:31:41 +02:00
c23ca86017 Introduced DSYEVR Anthony Scemama 2017-06-07 23:05:00 +02:00
5f9e60668c Fixing travis Anthony Scemama 2017-06-07 22:19:27 +02:00
df92bd52e4 Fixing travis Anthony Scemama 2017-06-07 21:56:46 +02:00
c49720fdae Trying to fix travis Anthony Scemama 2017-06-06 00:51:40 +02:00
b2e978c170 Trying to fox travis Anthony Scemama 2017-06-06 00:39:35 +02:00
d54d64ded8 Trying to fix travis Anthony Scemama 2017-06-06 00:26:47 +02:00
7e1ada6338 Raised rcond in DIIS Anthony Scemama 2017-06-06 00:15:01 +02:00
94828d8fb8 Removed dsyevd Anthony Scemama 2017-06-03 01:23:59 +02:00
2ce0e5d490 Fixed Travis Anthony Scemama 2017-06-03 01:13:49 +02:00
7bd75d687b Safer dsyevd Anthony Scemama 2017-06-03 00:45:44 +02:00
badf770d2b Fixed travis Anthony Scemama 2017-06-03 00:21:42 +02:00
d27d69fbb8 Merge branch 'master' of github.com:scemama/quantum_package Anthony Scemama 2017-06-03 00:09:39 +02:00
f3ce7d3cfb Fine tuned SCF Anthony Scemama 2017-06-03 00:09:02 +02:00
de4ba1961f Finalized DIIS Anthony Scemama 2017-06-02 23:53:44 +02:00
54b5e86608 Fixed for closed shells Anthony Scemama 2017-06-02 22:49:42 +02:00
d56c998b2a Merge branch 'master' of github.com:pfloos/quantum_package into titou Anthony Scemama 2017-06-02 14:58:06 +02:00
e15fbd2371 Almost working Titou 2017-06-02 14:20:59 +02:00
bd14aac9bf (T) Anthony Scemama 2017-06-02 01:15:29 +02:00
673747d530 Changed Primitive.ml into GaussianPrimitive.ml Anthony Scemama 2017-05-31 23:47:18 +02:00
840fe12c9d Fixed JM-MRPT2 Anthony Scemama 2017-05-31 19:03:49 +02:00
4fe9c8d844 Fixed wrong assert Anthony Scemama 2017-05-31 17:50:59 +02:00
9c234b2d46 Minor changes in mp2 Anthony Scemama 2017-05-31 02:34:54 +02:00
0fdd35c934 Fixed MP2_wf Anthony Scemama 2017-05-31 02:03:29 +02:00
1032e132a3 Fixed CASSD Anthony Scemama 2017-05-31 01:23:38 +02:00
4b0021d47f Fixed CASSD Anthony Scemama 2017-05-31 01:12:06 +02:00
0d0cc77de1 XYZError Anthony Scemama 2017-05-30 23:27:25 +02:00
a766aae544 Integer 8 Anthony Scemama 2017-05-30 14:32:27 +02:00
b2a5d497a0 Cleaning in PT2 stoch Anthony Scemama 2017-05-30 14:31:41 +02:00