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a3e2292b8e
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Merge with Dr. Giner
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2016-11-02 21:46:12 +01:00 |
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dd60cda0ee
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--amend
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2016-09-22 12:15:20 +02:00 |
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Emmanuel Giner
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8aebbd02cc
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New PT2 with dressed matrix is working on H2
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2016-08-30 14:10:52 +02:00 |
|
Emmanuel Giner
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a0d5869054
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Modifs of fobo-scf
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2016-07-16 16:09:50 +02:00 |
|
Emmanuel Giner
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74f465be90
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two bod is ok
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2016-04-17 22:25:25 +02:00 |
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|
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4dda44e324
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Added swap_mos program
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2016-04-04 12:43:50 +02:00 |
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|
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20a857c446
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Distributed PT2
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2016-02-19 00:20:28 +01:00 |
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|
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647d4ad6de
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Corrected bug with sperical guess
|
2016-02-04 23:33:40 +01:00 |
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|
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6e6a8ac82a
|
Corrected bug in spherical guess MOs
|
2016-02-04 10:56:39 +01:00 |
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|
|
8a566b1e63
|
Implemented Spherical AOs
|
2016-01-27 00:19:08 +01:00 |
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|
|
53ba951186
|
Added canonical orthogonalization and accelerated Tasks
|
2015-12-09 18:53:38 +01:00 |
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|
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e85a5927a1
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Natural orbitals using SVD
|
2015-12-08 13:24:43 +01:00 |
|
caffarel
|
df6ca0ee05
|
Downgraded ZeroMQ to 4.0.7
|
2015-12-04 20:02:35 +01:00 |
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|
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6d05c72143
|
Added CAS-SCF module
|
2015-11-30 19:36:18 +01:00 |
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|
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61bcd8c103
|
Eigenvalues are now printed with the correct sign
|
2015-11-26 15:00:02 +01:00 |
|
Michel Caffarel
|
6cad30269f
|
Guess based on the overlap matrix of AOs to remove linear dependencies
|
2015-11-25 18:04:05 +01:00 |
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|
|
5470e05913
|
Added target_pt2_qmc
|
2015-10-19 17:28:08 +02:00 |
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|
|
dc3cfb9dbd
|
English
|
2015-10-06 15:33:11 +02:00 |
|
Thomas Applencourt
|
1c35435ea6
|
Fixing doc in double
|
2015-07-28 17:18:45 +02:00 |
|
Thomas Applencourt
|
97c0dcf40b
|
Fix qp_install_module
|
2015-07-28 17:02:00 +02:00 |
|
Thomas Applencourt
|
b97e337f4b
|
Refortorisation of update_readme
|
2015-07-28 16:45:45 +02:00 |
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|
|
05124ab5d4
|
Cleaned MRCC in MRCC_Utils
|
2015-07-13 18:00:38 +02:00 |
|
Manu
|
12e81de1c7
|
MRCC converges with tiny matrixes
|
2015-07-03 19:19:44 +02:00 |
|
Thomas Applencourt
|
39aca82195
|
Modify gitignore
|
2015-06-25 16:52:08 +02:00 |
|
Thomas Applencourt
|
ff8746c269
|
Fix bug with 2 provider for mo_label
|
2015-06-25 10:20:36 +02:00 |
|
Thomas Applencourt
|
95c7861cbc
|
Fix #82
|
2015-06-24 11:34:03 +02:00 |
|
Thomas Applencourt
|
4205e42820
|
Fix maj tree
|
2015-06-24 10:51:49 +02:00 |
|
Thomas Applencourt
|
90bec251cb
|
Rename module AOs MOs into {}_Basis
|
2015-06-24 10:32:12 +02:00 |
|
