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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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8e219949b5
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Documentation in qp_create_ezfio_from_xyz.ml
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2015-01-11 15:31:26 +01:00 |
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555fba503e
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Repaired qp_run
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2015-01-10 00:28:44 +01:00 |
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Anthony Scemama
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28ad08a48d
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INSTALL.md link
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2015-01-09 23:53:47 +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
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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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e2de943f6c
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Added qp_basis_clean.ml
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2014-12-11 00:54:19 +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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a29070c1d7
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Corrected bug with D in doubles in basis files
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2014-12-09 22:17:46 +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
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Added sorting with 3 1st electrons
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2014-11-28 19:50:48 +01:00 |
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94cb029ba6
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Cleaning in determinants
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2014-11-28 09:48:56 +01:00 |
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0b40cf663a
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Improved qp_edit
|
2014-11-27 23:05:26 +01:00 |
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Manu
|
1deea047f9
|
Merge branch 'master' of github.com:LCPQ/quantum_package
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2014-11-16 18:52:50 +01:00 |
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a6fa9b1fb6
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Added AO_basis_name.t
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2014-11-16 18:24:20 +01:00 |
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72eddc47ec
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Elaborated definition of basis name
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2014-11-16 18:05:04 +01:00 |
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34cdca5927
|
Alternate basis in qp_create_ezfio_from_xyz
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2014-11-15 11:01:30 +01:00 |
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17b4438313
|
Corrected Input_determinants.ml
|
2014-11-14 11:06:31 +01:00 |
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47d8660402
|
Merge branch 'master' of github.com:LCPQ/quantum_package
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2014-11-13 10:59:00 +01:00 |
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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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be4baee2e8
|
Now ocaml compiles again
|
2014-11-12 21:58:13 +01:00 |
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ed0e5ffdf4
|
Merge branch 'master' of github.com:LCPQ/quantum_package
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2014-11-12 21:40:34 +01:00 |
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a700718078
|
qp_edit fails better
|
2014-11-12 17:17:44 +01:00 |
|
Manu
|
5a49f18d65
|
Minor modifs
|
2014-11-12 14:26:57 +01:00 |
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7db57da1fd
|
Link in ocaml/README.rst
|
2014-11-12 11:27:03 +01:00 |
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680247792d
|
Add documentation to extend qp_edit
|
2014-11-12 11:25:13 +01:00 |
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8e55dc9f33
|
Added Hartree_fock to qp_edit
|
2014-11-12 10:34:54 +01:00 |
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fbebdca621
|
Added Full_CI to qp_edit
|
2014-11-12 10:27:04 +01:00 |
|
Anthony Scemama
|
915aae403d
|
Delete README.rst
|
2014-11-09 18:29:09 +01:00 |
|
Anthony Scemama
|
94c714357f
|
Update README.md
|
2014-11-09 18:28:40 +01:00 |
|
Anthony Scemama
|
9310850ee3
|
Merge pull request #17 from gitter-badger/gitter-badge
Add a Gitter chat badge to README.md
|
2014-11-09 18:24:01 +01:00 |
|
The Gitter Badger
|
ecdf2c6968
|
Added Gitter badge
|
2014-11-09 17:23:16 +00:00 |
|
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|
ddb6070972
|
Repaired irpman
|
2014-11-07 13:26:47 +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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