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1a5a4d5ff2
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Introduced MPI for EZFIO accesses
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2017-11-28 01:05:28 +01:00 |
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12295ce7c0
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Removed aligns
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2017-11-27 10:58:32 +01:00 |
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Emmanuel Giner
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301b459f1b
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Merge http://github.com/scemama/quantum_package
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2017-10-27 12:21:45 +02:00 |
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Emmanuel Giner
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b447da300e
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Modifs Manus
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2017-10-27 12:20:00 +02:00 |
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52e458602d
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Added Phi_S and Natural transition MOs with thibaudetienne
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2017-09-14 19:34:42 +02:00 |
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1e40552708
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Cleaning
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2017-09-14 11:36:27 +02:00 |
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2da264acd1
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Fixed OCaml
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2017-09-13 20:44:12 +02:00 |
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53bca8fc92
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Fixed EZFIO.cfg
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2017-09-13 17:37:54 +02:00 |
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a5ff15f459
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Introduced Phi_S
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2017-09-13 16:51:46 +02:00 |
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eed7cc8c14
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Fixed
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2017-09-13 09:06:32 +02:00 |
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485ffb4bef
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ao_to_mo is broken
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2017-09-12 01:57:45 +02:00 |
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f2cb73f006
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Increased integrals cache to 128 MOs
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2017-08-20 12:27:08 +02:00 |
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98f3692f4c
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Merged scemama-master
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2017-04-20 19:18:16 +02:00 |
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Anthony Scemama
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a2750bb55c
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Revert "merge with main branch"
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2017-04-20 08:48:06 +02:00 |
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Emmanuel Giner
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1df5dced1e
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KS LDA is okay
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2017-04-14 17:33:35 +02:00 |
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Emmanuel Giner
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65a7de3182
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minor modifs
mend
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2017-03-27 15:29:19 +02:00 |
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Emmanuel Giner
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89ae9650aa
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minor changes
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2017-03-24 22:31:06 +01:00 |
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8703a06c4f
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Fixed pseudos
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2017-03-17 19:05:30 +01:00 |
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Thomas Applencourt
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1b5166cecc
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Merge pull request #176 from scemama/master
CAS_SD_ZMQ
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2016-11-16 18:15:01 -06:00 |
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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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TApplencourt
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25b360a409
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Update documetation...
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2016-11-01 17:07:55 -05:00 |
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7ef1cf6e67
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Put ao_overlap back into ao_basis
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2016-10-02 23:04:20 +02:00 |
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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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80cf1472ca
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added the two body dm alpha beta
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2016-04-04 17:28:49 +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 |
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TApplencourt
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f20e735a18
|
Merging
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2016-03-04 18:33:04 +01:00 |
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TApplencourt
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ca49adfa89
|
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
|
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
|
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
|
Minor changes in tests
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2016-01-06 20:53:40 +01:00 |
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b72c8a03f6
|
Improved tests
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2016-01-05 01:04:52 +01:00 |
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13857ccebe
|
Using normalized atomic basis functions now
|
2015-12-11 14:32:41 +01:00 |
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caffarel
|
df6ca0ee05
|
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
|
Added target_pt2_qmc
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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
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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
|
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 |
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01418be1c7
|
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
|
2015-07-03 23:56:32 +02:00 |
|
Manu
|
12e81de1c7
|
MRCC converges with tiny matrixes
|
2015-07-03 19:19:44 +02:00 |
|
