vijay gopal chilkuri
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d174a1f7cc
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Fixed and verfied bug in n_CSF for Benzene singlet. #158
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2021-05-31 23:45:05 +05:30 |
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bb4ff7fbce
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Merge branch 'dev' of https://github.com/QuantumPackage/qp2 into dev
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2021-05-31 19:03:15 +02:00 |
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00dfa11f4f
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Removed OMP in sorting
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2021-05-31 19:02:25 +02:00 |
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3fcaada161
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Merge pull request #159 from v1j4y/fix_ncsf
Bugfix for the calculation of n_CSF in the memory efficient version of QP2
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2021-05-31 13:23:01 +02:00 |
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3d03161a78
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Merge branch 'dev' into fix_ncsf
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2021-05-31 13:22:28 +02:00 |
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d45f6091da
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Sorting compatible with old IPP
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2021-05-31 12:16:00 +02:00 |
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3837dea58c
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Improving sort
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2021-05-31 11:47:34 +02:00 |
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2c3a25e20a
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Cleaned sorting
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2021-05-31 10:45:37 +02:00 |
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c4a91c78c9
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Fix gfortrab compilation
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2021-05-31 08:28:00 +02:00 |
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32e2afca90
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Using Intel IPP for sorting
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2021-05-31 01:49:34 +02:00 |
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9a3bd2b278
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2021-05-30 22:34:47 +02:00 |
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4fd0626557
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Merge branch 'master' into dev
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2021-05-30 22:34:36 +02:00 |
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6e4d71519d
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Merge branch 'master' into dev
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2021-05-27 12:29:09 +02:00 |
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2557c76845
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Travis.com
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2021-05-27 12:28:36 +02:00 |
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vijay gopal chilkuri
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94a069c2d5
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Simplified calculation of n_CSF. #158
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2021-05-26 20:11:39 +05:30 |
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e7dd374ab9
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Removed omp_set_nested
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2021-05-24 21:55:14 +02:00 |
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1685e41258
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Added basis module for easy export
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2021-05-21 18:26:50 +02:00 |
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68b33e4b35
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Changed Symmetry into Angmom in OCaml
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2021-05-21 16:42:48 +02:00 |
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3ceea5e8b2
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Comment in 2rdm
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2021-05-20 18:19:44 +02:00 |
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1dc2350b32
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revert etc/local.rc
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2021-05-19 18:43:48 +02:00 |
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bb0743ac1e
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Updated IRPF90
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2021-05-19 18:38:11 +02:00 |
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Emmanuel Giner
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95d470ea52
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added extra becke grid
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2021-05-19 16:12:41 +02:00 |
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Emmanuel Giner
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06e97356d3
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added additional grid
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2021-05-19 15:23:06 +02:00 |
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b77b4e9610
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Merge branch 'master' into dev
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2021-05-17 15:08:58 +02:00 |
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f543d386a9
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Fix minor bug in multi-state PT2
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2021-05-17 15:08:44 +02:00 |
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c226ffd9df
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forgot file
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2021-05-16 11:24:05 +02:00 |
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7fa1527a3d
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Move restore_symm keyword
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2021-05-16 01:32:55 +02:00 |
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Emmanuel Giner
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a1ef509dbb
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Merge branch 'pouet' into cleaning_dft
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2021-05-10 01:34:02 +02:00 |
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Emmanuel Giner
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96b9884017
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added some orbitals freezing in scf utils
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2021-05-10 01:31:34 +02:00 |
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a9d23e88f8
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Add providers for trexio
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2021-05-06 13:34:16 +02:00 |
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d3699eed5a
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Fix for LIB
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2021-05-05 17:56:46 +02:00 |
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2546cdd317
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Add LIB files in plugins
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2021-05-05 17:02:16 +02:00 |
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cfd41fc13d
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Modify exc degree in cipsi
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2021-04-29 14:43:02 +02:00 |
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8da63eeb7d
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Removed dependency to cblas
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2021-04-28 00:25:50 +02:00 |
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83f2f996d1
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Merge branch 'master' into dev
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2021-04-27 19:13:35 +02:00 |
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ae5c8e381b
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Deactivated CSF in Davidson: bug in n_CSF
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2021-04-27 19:13:22 +02:00 |
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4eb2ce9f7f
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2021-04-27 16:43:39 +02:00 |
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dd8ff9854a
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Removed debug print
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2021-04-27 00:37:09 +02:00 |
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e0ce8d026b
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Fixed distributed PT2
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2021-04-27 00:35:18 +02:00 |
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0459eb475a
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scanf
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2021-04-26 22:24:07 +02:00 |
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6231812e57
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Merge branch 'master' of github.com:QuantumPackage/qp2
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2021-04-23 23:57:13 +02:00 |
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3ccdcff197
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2021-04-23 23:55:55 +02:00 |
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28a501ba17
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Removed dependency to cblas.h
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2021-04-23 23:55:32 +02:00 |
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acc938fdfc
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Merge pull request #155 from mveril/hello-python3-fix
Fix use python3 instead of python2 to run hello.py
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2021-04-22 18:48:15 +02:00 |
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9899ccc984
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Fix use python3 instead of python2 to run hello.py
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2021-04-22 17:15:27 +02:00 |
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be4e91517b
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Comments
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2021-04-20 14:56:34 +02:00 |
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9b32fc67ac
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Fix gfortran10 problem #153
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2021-04-19 23:57:28 +02:00 |
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53fdb98c25
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Update README.md
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2021-04-19 00:52:24 +02:00 |
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18fb8b0324
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Merge pull request #153 from QuantumPackage/dev
Merge dev on master
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2021-04-19 00:51:38 +02:00 |
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848ba6bfce
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Fixed out of bound
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2021-04-17 10:38:13 +02:00 |
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