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Commit Graph

237 Commits

Author SHA1 Message Date
17ee86908f make -j NPROC 2015-01-11 21:40:04 +01:00
32ce5e46d0 make compiles everything 2015-01-11 20:28:33 +01:00
d6e172ca4a Repaired SCF 2015-01-11 16:01:46 +01:00
292261dc2a Added INSTALL.md 2015-01-09 23:52:44 +01:00
Manu
134cefd8cc Merge branch 'master' of github.com:LCPQ/quantum_package
Conflicts:
	src/Dets/determinants.irp.f
	src/NEEDED_MODULES
2015-01-09 17:12:42 +01:00
Manu
04206f8d31 mend 2015-01-09 17:11:31 +01:00
Manu
28a733ef8d add primitive basis and correct NEEDED_MODULES 2015-01-09 16:58:24 +01:00
dc590f5bb5 Compiles again 2015-01-08 20:35:29 +01:00
0d5de32c29 Merge branch 'master' of github.com:LCPQ/quantum_package 2015-01-08 20:15:32 +01:00
Manu
c759078572 add ao_overlap.irp.f and NEEDED_MODULES for Molden 2015-01-08 16:22:19 +01:00
e93477c205 Better qp_edit.ml for errors in determinants 2015-01-08 00:19:51 +01:00
Manu
7f6e33b9be Merge branch 'master' of github.com:LCPQ/quantum_package
Conflicts:
	src/AOs/aos.irp.f
	src/Dets/determinants.irp.f
	src/NEEDED_MODULES
2015-01-07 18:05:09 +01:00
Manu
077816dfff Minor changes 2015-01-07 17:59:31 +01:00
Manu
0242bf9303 Molden interface 2015-01-07 16:52:58 +01:00
2365aeb4da save energy in ezfio 2015-01-06 19:12:17 +01:00
85cf60bc97 Do an H_core guess in Hartree-Fock is MOs don't exist 2015-01-04 22:29:19 +01:00
e3fff202b8 Added MD5 key in AOs for check in MOs 2014-12-26 00:17:34 +01:00
177c6722ac Added 6-31g_star basis set 2014-12-11 01:37:49 +01:00
c934814821 Correct again bug in occ_pattern 2014-12-10 16:06:50 +01:00
dce39c7dd1 Cleaning in determinants 2014-11-28 23:01:29 +01:00
4f630520d1 Added sorting with 3 1st electrons 2014-11-28 19:50:48 +01:00
94cb029ba6 Cleaning in determinants 2014-11-28 09:48:56 +01:00
47d8660402 Merge branch 'master' of github.com:LCPQ/quantum_package 2014-11-13 10:59:00 +01:00
19cf9deeb7 N_det-1 in bit_tmp 2014-11-13 10:58:23 +01:00
Manu
c8a24f1080 Merge branch 'master' of github.com:LCPQ/quantum_package 2014-11-13 10:43:30 +01:00
Manu
66ab8d5e2a Bug in bit_tmp 2014-11-13 10:43:26 +01:00
be4baee2e8 Now ocaml compiles again 2014-11-12 21:58:13 +01:00
Manu
5a49f18d65 Minor modifs 2014-11-12 14:26:57 +01:00
9fd9159f04 Update scripts for irpf90 and ezfio 2014-11-04 01:03:50 +01:00
ea1a4523c1 Added ~mo_tot_num in MO_number.of_int 2014-10-30 12:25:20 +01:00
b983563551 Corrected S^2 eigenfunction bug 2014-10-28 17:56:29 +01:00
82a285774c Bug in psi_det N_det psi_coef 2014-10-28 17:16:51 +01:00
523793d39f If external libs are missing (cryptokit), run 'make external_libs' in ocaml dir 2014-10-27 22:08:45 +01:00
adadc45efa Added lock on selection buffer 2014-10-27 15:33:22 +01:00
f95fee22bf Checking map_integrals.irp.f 2014-10-27 12:40:30 +01:00
Manu
4beca8f42d Starting work on DDCI 2014-10-24 19:28:54 +02:00
Thomas APPLENCOURT
ed977defac Write good format for the ezfio mo_classif 2014-10-22 09:59:50 +02:00
Thomas APPLENCOURT
410f564a04 Remove one useless if in N_det 2014-10-21 09:40:46 +02:00
7f76f8e2c6 Added Input_determinants.ml 2014-10-20 12:19:12 +02:00
fea8dfd891 Updated save_for_qmcchem (mo_classif) 2014-10-17 15:07:07 +02:00
fd5f3dfcff Logfactorial for binom 2014-10-16 23:13:38 +02:00
f79d6dd622 Optimized provides in if statements 2014-10-15 15:19:34 +02:00
8343697d6f Removed touch in copy_H_apply_buffer_to_wf 2014-10-15 14:06:47 +02:00
85709d2fd4 Eigenstate of S^2 OK 2014-10-15 10:08:00 +02:00
5119450119 Accelerated openmp selection 2014-10-14 17:30:30 +02:00
f18f96e76e Integrals AO not recalcaulated if not necessary 2014-10-10 14:59:03 +02:00
12d6f6a568 Added ocaml qp_run 2014-10-10 00:26:49 +02:00
c1d8e6d29a Corrected bug when reading basis set 2014-10-09 12:26:17 +02:00
Anthony Scemama
72c8a93249 Corrected NEEDED_MODULES 2014-10-09 10:36:29 +02:00
1f17af5306 NEEDS IRPF90 1.4.1 -- Cleaned all PROVIDEs 2014-10-08 23:24:55 +02:00