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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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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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53ba951186
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Added canonical orthogonalization and accelerated Tasks
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2015-12-09 18:53:38 +01:00 |
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6025113cbc
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Canonical orthonormalization
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2015-12-09 10:18:12 +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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61bcd8c103
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Eigenvalues are now printed with the correct sign
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2015-11-26 15:00:02 +01:00 |
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Michel Caffarel
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6cad30269f
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Guess based on the overlap matrix of AOs to remove linear dependencies
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2015-11-25 18:04:05 +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
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English
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2015-10-06 15:33:11 +02:00 |
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Thomas Applencourt
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1c35435ea6
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Fixing doc in double
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2015-07-28 17:18:45 +02:00 |
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Thomas Applencourt
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97c0dcf40b
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Fix qp_install_module
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2015-07-28 17:02:00 +02:00 |
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Thomas Applencourt
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b97e337f4b
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Refortorisation of update_readme
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2015-07-28 16:45:45 +02:00 |
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c6e67d0df7
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Merge OK
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2015-07-24 11:48:56 +02:00 |
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Thomas Applencourt
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99444757b1
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Epic merge for the doc...
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2015-07-16 15:44:51 +02:00 |
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Thomas Applencourt
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e195685c4b
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Going back to png
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2015-07-16 14:25:20 +02:00 |
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Thomas Applencourt
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c7c9243c21
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Fix README and graphiz
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2015-07-16 10:40:57 +02:00 |
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Thomas Applencourt
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447b3b3523
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Merge pull request #95 from TApplencourt/master
New travis
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2015-07-15 13:25:46 +02:00 |
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Thomas Applencourt
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5bfc28b1f7
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When uninstall module cleaning fist
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2015-07-15 11:00:23 +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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58ada7058f
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Sort gitignore to avoid stupid conflicts
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2015-07-04 00:11:06 +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
|
2015-07-03 23:56:32 +02:00 |
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Manu
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12e81de1c7
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MRCC converges with tiny matrixes
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2015-07-03 19:19:44 +02:00 |
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0aff5aa468
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Pseudo-Corrected NaN in pseudo-potentials
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2015-07-03 15:42:12 +02:00 |
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Thomas Applencourt
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23f03e252e
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Fix #92
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2015-07-03 15:07:24 +02:00 |
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Thomas Applencourt
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22c5bea198
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Fix cleaning module bug
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2015-06-30 10:10:38 +02:00 |
|
Thomas Applencourt
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39aca82195
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Modify gitignore
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2015-06-25 16:52:08 +02:00 |
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Thomas Applencourt
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4205e42820
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Fix maj tree
|
2015-06-24 10:51:49 +02:00 |
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Thomas Applencourt
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58b683ea81
|
Fix import
|
2015-06-04 17:37:43 +02:00 |
|
Thomas Applencourt
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2ecacdd18e
|
Realy fix the readme... Maybe to mush
|
2015-06-04 12:15:54 +02:00 |
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Thomas Applencourt
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81ca7f2545
|
Remove ASSUMPTIONS.rst. Put it direcly in README.rst
|
2015-06-04 11:17:01 +02:00 |
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Thomas Applencourt
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be114d1d88
|
BYE BYE MAKEFILE ninja !
|
2015-06-03 17:52:41 +02:00 |
|
Thomas Applencourt
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c63cbab3ee
|
Fix include
|
2015-06-03 15:32:43 +02:00 |
|
Thomas Applencourt
|
515020863c
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Add missing tree
|
2015-06-03 13:52:38 +02:00 |
|
Thomas Applencourt
|
8bf723dcfc
|
Mega cleaning.
|
2015-06-02 18:17:59 +02:00 |
|
Thomas Applencourt
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ba49beff36
|
Remove makefile.depend dependancy !
|
2015-05-27 11:02:13 +02:00 |
|
Thomas Applencourt
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af1acde61f
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Add Update_readme to ninja
|
2015-05-26 17:43:43 +02:00 |
|
Thomas Applencourt
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f628bdee18
|
Rename MonoInts into Integrals_Monoelec
|
2015-05-12 11:05:07 +02:00 |
|
Thomas Applencourt
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1a634b4ed2
|
Change image name, add image in README.rst, and add Graphviz in dependancy
|
2015-05-12 10:39:49 +02:00 |
|
Thomas Applencourt
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5777753d6b
|
Add all.png to git
|
2015-05-12 10:05:20 +02:00 |
|
Thomas Applencourt
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acb6b7b16a
|
Add NEED_CHILDREN_MODULE to replace NEEDED_MODULES
|
2015-04-30 18:56:04 +02:00 |
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6b2496d0ed
|
Lots of cleaning in scripts and Makefiles
|
2015-03-26 00:33:45 +01:00 |
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a094629601
|
Added Huckel guess and fixed compatibility with new EMSL
|
2015-03-20 11:34:24 +01:00 |
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695df46a77
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Accelerated H_core guess O(N4) -> O(N3)
|
2015-03-20 09:03:50 +01:00 |
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9676f62674
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A lot of cleaning. Removed CIS_dressed.
|
2015-01-15 14:00:00 +01:00 |
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2365aeb4da
|
save energy in ezfio
|
2015-01-06 19:12:17 +01:00 |
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ea1a4523c1
|
Added ~mo_tot_num in MO_number.of_int
|
2014-10-30 12:25:20 +01:00 |
|
Manu
|
985562b645
|
Merge branch 'master' of github.com:LCPQ/quantum_package
Conflicts:
src/MOGuess/NEEDED_MODULES
|
2014-06-26 15:02:33 +02:00 |
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ff86d51c5f
|
Hartree-Fock works well
|
2014-06-25 14:58:58 +02:00 |
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