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0b769ccf32
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EZFIO I/O for 1-e integrals
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2016-09-28 20:27:59 +02:00 |
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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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Anthony Scemama
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1bb1575da2
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Merge pull request #167 from scemama/master
OpenMP Bug corrected
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2016-06-06 23:30:11 +02:00 |
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Emmanuel Giner
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7c01f2c003
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moved Molden/aos.irp.f in AO_Basis/aos.irp.f
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2016-03-15 01:16:24 +01:00 |
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Thomas Applencourt
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7613488976
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Merge pull request #38 from scemama/master
Good
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2016-03-07 20:33:50 +01:00 |
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6b3ba6a99e
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Fixed QMCPACK bugs (Issue #154)
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2016-03-07 20:13:43 +01:00 |
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TApplencourt
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9f298cf670
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Working libint
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2016-03-07 17:28:07 +01:00 |
|
TApplencourt
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f20e735a18
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Merging
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2016-03-04 18:33:04 +01:00 |
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TApplencourt
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ca49adfa89
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First try of libint
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2016-03-04 18:29:59 +01:00 |
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TApplencourt
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6171d5c204
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Transform +/- -> 10
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2016-03-01 15:41:41 +01:00 |
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Emmanuel Giner
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19e276fc0d
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added the mulliken and hyperfine coupling constants analysis
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2016-02-16 18:32:53 +01:00 |
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8a566b1e63
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Implemented Spherical AOs
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2016-01-27 00:19:08 +01:00 |
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ae9599c601
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Added qmcpack module
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2016-01-19 17:06:57 +01:00 |
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06cada2d92
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Minor changes in tests
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2016-01-06 20:53:40 +01:00 |
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b72c8a03f6
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Improved tests
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2016-01-05 01:04:52 +01:00 |
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13857ccebe
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Using normalized atomic basis functions now
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2015-12-11 14:32:41 +01:00 |
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caffarel
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df6ca0ee05
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Downgraded ZeroMQ to 4.0.7
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2015-12-04 20:02:35 +01:00 |
|
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88c47b1f73
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Trap linear dependencies in basis set
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2015-11-27 10:30:50 +01:00 |
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7f4634e49b
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Isolated SVD routine
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2015-11-27 10:15:46 +01:00 |
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5470e05913
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Added target_pt2_qmc
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2015-10-19 17:28:08 +02:00 |
|
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dc3cfb9dbd
|
English
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2015-10-06 15:33:11 +02:00 |
|
Thomas Applencourt
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1c35435ea6
|
Fixing doc in double
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2015-07-28 17:18:45 +02:00 |
|
Thomas Applencourt
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97c0dcf40b
|
Fix qp_install_module
|
2015-07-28 17:02:00 +02:00 |
|
Thomas Applencourt
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b97e337f4b
|
Refortorisation of update_readme
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2015-07-28 16:45:45 +02:00 |
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05124ab5d4
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Cleaned MRCC in MRCC_Utils
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2015-07-13 18:00:38 +02:00 |
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01418be1c7
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Merge branch 'master' of https://github.com/eginer/quantum_package into eginer-master
Conflicts:
ocaml/.gitignore
plugins/CAS_SD/.gitignore
plugins/CAS_SD/README.rst
plugins/Full_CI/.gitignore
plugins/Full_CI/README.rst
plugins/Hartree_Fock/.gitignore
plugins/MRCC/.gitignore
plugins/MRCC/README.rst
plugins/MRCC/mrcc_utils.irp.f
plugins/Molden/.gitignore
plugins/Molden/tree_dependency.png
src/Determinants/.gitignore
src/Determinants/README.rst
src/Ezfio_files/README.rst
src/Integrals_Monoelec/.gitignore
src/MOGuess/.gitignore
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2015-07-03 23:56:32 +02:00 |
|
Manu
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12e81de1c7
|
MRCC converges with tiny matrixes
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2015-07-03 19:19:44 +02:00 |
|
Thomas Applencourt
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ef82cdf124
|
Remove 100 ligne, now generated by AO_Basis/EZFIO.cfg
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2015-07-03 10:35:17 +02:00 |
|
Thomas Applencourt
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a94d3e0e95
|
AO provider
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2015-07-02 16:52:34 +02:00 |
|
Thomas Applencourt
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30dcb63621
|
Move aos_ezfio.confing into EZFIO.cfg
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2015-07-02 15:55:57 +02:00 |
|
Thomas Applencourt
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39aca82195
|
Modify gitignore
|
2015-06-25 16:52:08 +02:00 |
|
Thomas Applencourt
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95c7861cbc
|
Fix #82
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2015-06-24 11:34:03 +02:00 |
|
Thomas Applencourt
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4205e42820
|
Fix maj tree
|
2015-06-24 10:51:49 +02:00 |
|
Thomas Applencourt
|
90bec251cb
|
Rename module AOs MOs into {}_Basis
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2015-06-24 10:32:12 +02:00 |
|