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17ee86908f
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make -j NPROC
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2015-01-11 21:40:04 +01:00 |
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32ce5e46d0
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make compiles everything
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2015-01-11 20:28:33 +01:00 |
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d6e172ca4a
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Repaired SCF
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2015-01-11 16:01:46 +01:00 |
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292261dc2a
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Added INSTALL.md
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2015-01-09 23:52:44 +01:00 |
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Manu
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134cefd8cc
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Merge branch 'master' of github.com:LCPQ/quantum_package
Conflicts:
src/Dets/determinants.irp.f
src/NEEDED_MODULES
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2015-01-09 17:12:42 +01:00 |
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Manu
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04206f8d31
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mend
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2015-01-09 17:11:31 +01:00 |
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Manu
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28a733ef8d
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add primitive basis and correct NEEDED_MODULES
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2015-01-09 16:58:24 +01:00 |
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dc590f5bb5
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Compiles again
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2015-01-08 20:35:29 +01:00 |
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0d5de32c29
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Merge branch 'master' of github.com:LCPQ/quantum_package
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2015-01-08 20:15:32 +01:00 |
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Manu
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c759078572
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add ao_overlap.irp.f and NEEDED_MODULES for Molden
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2015-01-08 16:22:19 +01:00 |
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e93477c205
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Better qp_edit.ml for errors in determinants
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2015-01-08 00:19:51 +01:00 |
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Manu
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7f6e33b9be
|
Merge branch 'master' of github.com:LCPQ/quantum_package
Conflicts:
src/AOs/aos.irp.f
src/Dets/determinants.irp.f
src/NEEDED_MODULES
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2015-01-07 18:05:09 +01:00 |
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Manu
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077816dfff
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Minor changes
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2015-01-07 17:59:31 +01:00 |
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Manu
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0242bf9303
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Molden interface
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2015-01-07 16:52:58 +01:00 |
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2365aeb4da
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save energy in ezfio
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2015-01-06 19:12:17 +01:00 |
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85cf60bc97
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Do an H_core guess in Hartree-Fock is MOs don't exist
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2015-01-04 22:29:19 +01:00 |
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e3fff202b8
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Added MD5 key in AOs for check in MOs
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2014-12-26 00:17:34 +01:00 |
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177c6722ac
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Added 6-31g_star basis set
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2014-12-11 01:37:49 +01:00 |
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c934814821
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Correct again bug in occ_pattern
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2014-12-10 16:06:50 +01:00 |
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dce39c7dd1
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Cleaning in determinants
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2014-11-28 23:01:29 +01:00 |
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4f630520d1
|
Added sorting with 3 1st electrons
|
2014-11-28 19:50:48 +01:00 |
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94cb029ba6
|
Cleaning in determinants
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2014-11-28 09:48:56 +01:00 |
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|
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47d8660402
|
Merge branch 'master' of github.com:LCPQ/quantum_package
|
2014-11-13 10:59:00 +01:00 |
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|
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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 |
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|
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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 |
|
|
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9fd9159f04
|
Update scripts for irpf90 and ezfio
|
2014-11-04 01:03:50 +01:00 |
|
|
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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 |
|
|
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523793d39f
|
If external libs are missing (cryptokit), run 'make external_libs' in ocaml dir
|
2014-10-27 22:08:45 +01:00 |
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adadc45efa
|
Added lock on selection buffer
|
2014-10-27 15:33:22 +01:00 |
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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 |
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|
|
7f76f8e2c6
|
Added Input_determinants.ml
|
2014-10-20 12:19:12 +02:00 |
|
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|
fea8dfd891
|
Updated save_for_qmcchem (mo_classif)
|
2014-10-17 15:07:07 +02:00 |
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|
fd5f3dfcff
|
Logfactorial for binom
|
2014-10-16 23:13:38 +02:00 |
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|
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 |
|
