Emmanuel Giner
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a5bb1b4166
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Merge branch 'cleaning_dft' of https://github.com/QuantumPackage/qp2 into cleaning_dft
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2021-06-18 15:17:10 +02:00 |
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Emmanuel Giner
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181636e8a5
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added some gradients of mos transposed
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2021-06-18 15:16:59 +02:00 |
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abdd4c7dbd
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Protection of writes in openmp
|
2021-06-18 12:48:07 +02:00 |
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b1806d517d
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Deactivated banned excitations
|
2021-06-18 12:47:27 +02:00 |
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66baf49ca6
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Davidson without diagonal option
|
2021-06-18 12:45:41 +02:00 |
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2ef1e128e1
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2021-06-16 12:31:34 +02:00 |
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4ee8ec68b0
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2021-06-16 12:21:30 +02:00 |
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5577334c17
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Fix C99
|
2021-06-16 12:21:27 +02:00 |
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3a71cf0dc6
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CSF-based davidson as an option0
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2021-06-16 09:49:53 +02:00 |
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b636fbfee9
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Merge pull request #164 from QuantumPackage/cleaning_dft
fixed 2 rdms
|
2021-06-11 16:31:05 +02:00 |
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Emmanuel Giner
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b75ee98597
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added other transposed gradients of AOs
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2021-06-11 16:19:32 +02:00 |
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0bf0513fb1
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Added VERSION file
|
2021-06-11 14:18:23 +02:00 |
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c2bb6e92f0
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Protected internal writes
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2021-06-07 16:15:35 +02:00 |
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220b2fad30
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Merge branch 'master' into dev
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2021-06-07 16:03:21 +02:00 |
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54b01efc23
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Removed do_csf : Bug
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2021-06-07 16:02:42 +02:00 |
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Emmanuel Giner
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ca2b58b495
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fixed two rdms
|
2021-06-03 14:57:45 +02:00 |
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63d407e4d2
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Normalization in basis
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2021-06-01 19:46:15 +02:00 |
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e7ed682058
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Added normalization factors for basis
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2021-06-01 17:09:59 +02:00 |
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65e124380a
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Fix bug with non-continuous active MOs and deleted
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2021-06-01 11:33:39 +02:00 |
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e751901fa8
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Renamed lgamma into logabsgamma (lgamma is a Fortran intrinsic)
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2021-06-01 10:35:33 +02:00 |
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0ad8058aea
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2021-06-01 10:27:38 +02:00 |
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17177519a2
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Merge pull request #161 from v1j4y/fix_ncsf
Remove debug print.
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2021-06-01 09:54:00 +02:00 |
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vijay gopal chilkuri
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d584862f09
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Remove debug print.
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2021-06-01 10:05:18 +05:30 |
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0bdfef3947
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Merge pull request #160 from v1j4y/fix_ncsf
Fixed and verfied bug in n_CSF for Benzene singlet. #158
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2021-06-01 02:25:02 +02:00 |
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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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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
|
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
|
2021-05-31 01:49:34 +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
|
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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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
|
2021-05-16 11:24:05 +02:00 |
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7fa1527a3d
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Move restore_symm keyword
|
2021-05-16 01:32:55 +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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cfd41fc13d
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Modify exc degree in cipsi
|
2021-04-29 14:43:02 +02:00 |
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8da63eeb7d
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Removed dependency to cblas
|
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
|
2021-04-27 00:35:18 +02:00 |
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0459eb475a
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scanf
|
2021-04-26 22:24:07 +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
|
2021-04-23 23:55:32 +02:00 |
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be4e91517b
|
Comments
|
2021-04-20 14:56:34 +02:00 |
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9b32fc67ac
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Fix gfortran10 problem #153
|
2021-04-19 23:57:28 +02:00 |
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848ba6bfce
|
Fixed out of bound
|
2021-04-17 10:38:13 +02:00 |
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484ee028da
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2021-04-17 02:35:23 +02:00 |
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7dd70991fe
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fixed gfortran
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2021-04-17 02:18:57 +02:00 |
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b53bfe5e4c
|
Only singlets work with S2
|
2021-04-17 02:15:34 +02:00 |
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7d39c58ea9
|
Fixed get_phase_qp_to_cfg
|
2021-04-17 02:03:31 +02:00 |
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df215c3972
|
Only singlets use CSF
|
2021-04-17 01:38:50 +02:00 |
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84eb08f838
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Merge pull request #152 from QuantumPackage/bugfix
Bugfix
|
2021-04-17 00:11:31 +02:00 |
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Emmanuel Giner
|
4a6f7a3a92
|
added some stuffs for foboscf
|
2021-04-08 20:37:17 +02:00 |
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83ae7ff581
|
Fixed 2RDM broken in 533413277d
|
2021-04-01 21:47:17 +02:00 |
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8102d43aff
|
Removed internal reads in zmq
|
2021-03-31 13:36:42 +02:00 |
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d7d3afacb1
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2021-03-31 08:50:23 +02:00 |
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697fbddde6
|
Optimized get_all_spin_doubles_1
|
2021-03-31 01:50:53 +02:00 |
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882d8ee350
|
Improved print_energy
|
2021-03-31 01:47:38 +02:00 |
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bpradines
|
1935cc845e
|
removed nan in density_for_dft when no beta electrons
|
2021-03-30 14:58:21 +02:00 |
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d217a6b9f1
|
Optimized get_all_spin_singles
|
2021-03-26 00:26:31 +01:00 |
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610304c37a
|
Accelerate HF
|
2021-03-22 09:25:36 +01:00 |
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1d148f84bb
|
erf -> derf
|
2021-03-21 21:06:41 +01:00 |
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2465b1b91d
|
Comment to optimize DIIS
|
2021-03-21 10:26:03 +01:00 |
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Emmanuel Giner
|
c1669181b2
|
minor changes
|
2021-03-15 17:40:37 +01:00 |
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533413277d
|
Simplified 2_RDM
|
2021-03-14 01:14:34 +01:00 |
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8144e529f5
|
Other fixes for Ubuntu 20.10
|
2021-03-12 15:34:58 +01:00 |
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4c55e1ddbe
|
Fixes #148
|
2021-03-12 11:42:54 +01:00 |
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2a26476613
|
Change in weights
|
2021-03-12 11:42:15 +01:00 |
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9f26e53351
|
Fixes #148
|
2021-03-12 11:41:58 +01:00 |
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ee9f4516b3
|
Fixing zmq bug
|
2021-03-02 14:27:22 +01:00 |
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8c4e5a3b15
|
HF
|
2021-03-01 13:15:21 +01:00 |
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c604b34a0b
|
Renormalized selection for CSF
|
2021-02-26 18:43:38 +01:00 |
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1691c74539
|
Fixed distributed davidson
|
2021-02-26 16:28:39 +01:00 |
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3c9944225c
|
Removed useless function
|
2021-02-26 14:51:10 +01:00 |
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bpradines
|
3e551e1537
|
added dipole moments in determinants
|
2021-02-26 10:48:26 +01:00 |
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bpradines
|
d6d8b0586c
|
added basis_correction/print_su_pbe_ot.irp.f
|
2021-02-26 10:18:42 +01:00 |
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4272bb73ae
|
Fixed segfaults
|
2021-02-23 01:29:56 +01:00 |
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4a044b02de
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2021-02-22 16:31:26 +01:00 |
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871edfeae7
|
update_wf_of_psi_bilinear_matrix
|
2021-02-22 16:31:19 +01:00 |
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801af11f1a
|
Factor 2 in RDM
|
2021-02-22 13:14:31 +01:00 |
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2036cb8ed4
|
Add 2-RDM defined on all MOs
|
2021-02-22 12:12:30 +01:00 |
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dc670378f8
|
Merge branch 'dev' into csf
|
2021-02-17 23:40:21 +01:00 |
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0704eb3091
|
Merge branch 'dev' into csf
|
2021-02-17 23:39:22 +01:00 |
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2e463d634e
|
Fix segfaults in zmq
|
2021-02-17 23:38:21 +01:00 |
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832424aafa
|
Merge branch 'csf' of github.com:QuantumPackage/qp2 into csf
|
2021-02-17 18:06:21 +01:00 |
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f051750fd3
|
Minor changes
|
2021-02-17 18:05:49 +01:00 |
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f381225425
|
Fixes for intel compiler
|
2021-02-17 15:58:16 +01:00 |
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6c7b162ec5
|
Fix calculation of mem requirements
|
2021-02-17 15:49:58 +01:00 |
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875494d534
|
print N_CSF
|
2021-02-17 15:39:57 +01:00 |
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07bfa1cf70
|
Removed orthonormalization in Davidson
|
2021-02-17 15:35:10 +01:00 |
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b87e87b740
|
First CSF davidson working
|
2021-02-17 14:59:25 +01:00 |
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554579492b
|
Added davidson without S2
|
2021-02-17 00:46:58 +01:00 |
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|
7560e2762d
|
Fix bug with dominant_cfg
|
2021-02-13 16:20:03 +01:00 |
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|
7fba897278
|
Modernize openmp
|
2021-02-13 16:19:48 +01:00 |
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13fa8d19b6
|
Improved weights in selection
|
2021-02-13 16:19:36 +01:00 |
|
v1j4y
|
7aa191523d
|
Working on changing phase convention. #143
|
2021-02-12 16:56:08 +01:00 |
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112473e242
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2021-02-11 18:48:05 +01:00 |
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fb07e986c9
|
Improving weights
|
2021-02-11 01:03:24 +01:00 |
|
v1j4y
|
13154e765b
|
Working on fixing bugs. #143.
|
2021-02-10 23:12:04 +01:00 |
|
v1j4y
|
6940f77618
|
Working on getting singly excited CFGs. #143.
|
2021-02-09 12:34:34 +01:00 |
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5f8ed8bb9d
|
Merge branch 'dev' into csf
|
2021-02-09 12:16:28 +01:00 |
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4654843146
|
Added h_core_ri
|
2021-02-09 12:16:20 +01:00 |
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b7aa6f9847
|
Merge branch 'csf' of github.com:QuantumPackage/qp2 into csf
|
2021-02-09 12:14:59 +01:00 |
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c97666e7d5
|
Merge branch 'dev' into csf
|
2021-02-09 12:11:28 +01:00 |
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1e3e94a33c
|
Removed dependency of AO1 on AO2
|
2021-02-09 12:02:14 +01:00 |
|
v1j4y
|
93a4412f0c
|
Fixed bug in calculating indices for mono-CFGs. #143.
|
2021-02-09 02:31:59 +01:00 |
|
v1j4y
|
30f099b1d7
|
Added psi_config_data for recording csf idxs. #143.
|
2021-02-09 00:35:14 +01:00 |
|
v1j4y
|
30eae477cc
|
Fixed bug in prototype construction. #143.
|
2021-02-08 23:52:49 +01:00 |
|
v1j4y
|
6c64607b56
|
Changed determinant generation function for matching ordering. #143.
|
2021-02-06 18:19:38 +01:00 |
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|
72507ae723
|
Re-ordered dets in cfg
|
2021-02-06 12:23:28 +01:00 |
|
v1j4y
|
7369ca9473
|
Removed some debug printing. #143.
|
2021-02-06 10:04:32 +01:00 |
|
v1j4y
|
1a17f44020
|
Fixed bugs in model space id conversion. #143.
|
2021-02-05 09:06:54 +01:00 |
|
v1j4y
|
d1dbe58010
|
Fixed bug in generate connected Is. #143.
|
2021-02-02 20:20:16 +01:00 |
|
v1j4y
|
1117aa454f
|
Almost donw with blas. #143.
|
2021-02-01 21:19:06 +01:00 |
|
|
|
347889d2fb
|
IBSET integer 8 in org file
|
2021-02-01 20:50:46 +01:00 |
|
v1j4y
|
0e50ff9149
|
Added function to get # of SOMOs. #143
|
2021-02-01 18:08:30 +01:00 |
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|
|
081f8a67ab
|
types
|
2021-02-01 17:30:56 +01:00 |
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9a5458cc3f
|
XOR->IEOR
|
2021-02-01 17:04:09 +01:00 |
|
v1j4y
|
b6c4e14ad4
|
Added function for connected Is #143.
|
2021-02-01 16:52:40 +01:00 |
|
v1j4y
|
e8f5ad4107
|
Generator for mono |\alpha> CFGs #143.
|
2021-02-01 14:54:11 +01:00 |
|
v1j4y
|
e9b3f0527e
|
Added a function to get all single excitation on cfg and identify the type #143.
|
2021-02-01 08:53:24 +01:00 |
|
v1j4y
|
210dfd3034
|
Added a function to perform a single excitation on cfg and identify the type #143.
|
2021-01-31 21:59:49 +01:00 |
|
v1j4y
|
1a8dc02b5a
|
Added a function to perform a single excitation on cfg and identify the type.
|
2021-01-31 21:58:33 +01:00 |
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|
|
d750915fcf
|
Merge branch 'dev' into csf
|
2021-01-30 00:31:01 +01:00 |
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|
3fec30e4d8
|
Fixed zmq
|
2021-01-30 00:30:44 +01:00 |
|
|
|
3274c9a4af
|
Fixed configurations.irp.f
|
2021-01-30 00:29:07 +01:00 |
|
|
|
92d61f55dd
|
Merge branch 'csf' of github.com:QuantumPackage/qp2 into csf
|
2021-01-30 00:19:23 +01:00 |
|
v1j4y
|
d3c300483a
|
Now ApqIJcontainer seems to be set up.
|
2021-01-29 23:49:12 +01:00 |
|
|
|
fd56a890b4
|
Merge branch 'csf' of github.com:QuantumPackage/qp2 into csf
|
2021-01-28 21:11:33 +01:00 |
|
v1j4y
|
a8424c6d3b
|
Added provider for getting the #143.
|
2021-01-28 21:10:45 +01:00 |
|
|
|
3c27c6b9c5
|
Merge branch 'csf' of github.com:QuantumPackage/qp2 into csf
|
2021-01-28 21:10:41 +01:00 |
|
v1j4y
|
1a896cf005
|
Added provider for getting the dimensions of AIJpq tensor #143.
|
2021-01-28 20:20:25 +01:00 |
|
v1j4y
|
0f9c1e6cb3
|
Working on building the prototype matrix AIJpq #143.
|
2021-01-28 02:14:59 +01:00 |
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|
3d6a75ca42
|
Fixed comment
|
2021-01-25 22:55:27 +01:00 |
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46ce8a3c17
|
Fixed doc
|
2021-01-25 22:54:59 +01:00 |
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f58e9c0127
|
Merge dev
|
2021-01-25 22:51:22 +01:00 |
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2785a7f4cd
|
cfg->det
|
2021-01-25 22:47:43 +01:00 |
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|
091bc0e13c
|
Merge branch 'dev' into csf
|
2021-01-25 18:41:48 +01:00 |
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|
df6d2a73a4
|
Merge
|
2021-01-25 18:41:41 +01:00 |
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|
0ffc173b0b
|
Fixed 2rdm compilation
|
2021-01-25 10:21:25 +01:00 |
|
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|
7fa1637b91
|
Changed banned
|
2021-01-24 23:09:37 +01:00 |
|
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|
6553b53d1d
|
Restore Davidson task size
|
2021-01-24 11:30:49 +01:00 |
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a441497098
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d-16 threshold
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2021-01-21 23:28:52 +01:00 |
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9ea755c757
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Binary search in det to configuration
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2021-01-21 22:28:13 +01:00 |
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7e4d08f51f
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Update Davidson parameters
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2021-01-21 11:03:19 +01:00 |
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0c3c5fd926
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Davidson optimization
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2021-01-21 10:52:33 +01:00 |
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340f7076c1
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Removed += in selection
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2021-01-21 10:00:53 +01:00 |
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362dd42ddc
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Increased task size in Davidson
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2021-01-20 13:17:35 +01:00 |
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de43df3173
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Save wf after selection
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2021-01-20 12:35:15 +01:00 |
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Emmanuel Giner
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f630a0aa4f
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erge branch 'cleaning_dft' of https://github.com/QuantumPackage/qp2 into cleaning_dft
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2021-01-19 19:04:09 +01:00 |
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bpradines
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acd9192aa4
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fixed bug in weird dependence of mu(r)
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2021-01-19 19:01:52 +01:00 |
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8059bf2745
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Added save_wf_after_selection keyword
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2021-01-19 18:28:00 +01:00 |
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6a10d02c19
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Singly excited cfg
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2021-01-15 00:07:59 +01:00 |
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23f3850904
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Added do_single_excitation_cfg, single-exc wrt cfg
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2021-01-14 23:30:13 +01:00 |
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bac477cf39
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Added debug_cfg
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2021-01-14 23:28:37 +01:00 |
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07ceaa4eae
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Merge branch 'dev' into csf
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2021-01-14 22:50:58 +01:00 |
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bpradines
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e5da77577f
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removed stupid dependency on the AO integrals in basis_correction
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2021-01-14 11:05:03 +01:00 |
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76b10b9bf2
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WIP
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2021-01-12 14:23:33 +01:00 |
|
Emmanuel Giner
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7874e4f037
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removed useless arrays for two_rdm
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2021-01-07 14:24:44 +01:00 |
|
Emmanuel Giner
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970f846a4d
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changed the read/write two_rdm
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2021-01-07 14:20:11 +01:00 |
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8953f052b4
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Accelerate H Psi when c_i=0
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2021-01-04 22:15:46 +01:00 |
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Emmanuel Giner
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5b8580fe2d
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some cleaning
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2021-01-02 15:40:03 +01:00 |
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db8c0a33c5
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Merge branch 'dev' into csf
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2020-12-23 02:48:52 +01:00 |
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6d33e6ce81
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Moved selection_weight
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2020-12-23 02:46:27 +01:00 |
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ebafb1b968
|
Fixing shiftedbk
|
2020-12-23 02:46:16 +01:00 |
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aeed0f7f3b
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Fixed svd
|
2020-12-23 02:46:01 +01:00 |
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a97ca302c7
|
Fixed svd
|
2020-12-23 02:45:20 +01:00 |
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ffc909eb09
|
Fixing shiftedbk
|
2020-12-23 02:45:08 +01:00 |
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fa2102c8d7
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Moved selection_weight
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2020-12-23 02:44:28 +01:00 |
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239ba03231
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Fixed multi-state exc_max
|
2020-12-22 01:36:04 +01:00 |
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a982b0d196
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Global Replacement of 'occupation pattern' with 'configuration'
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2020-12-22 00:55:14 +01:00 |
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23a96f54ac
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Multi-state Exc_max
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2020-12-22 00:27:09 +01:00 |
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e614511261
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Sort CFG by seniority
|
2020-12-16 01:50:02 +01:00 |
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c413f07691
|
Minor changes
|
2020-12-15 23:46:19 +01:00 |
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957ae92776
|
Comments
|
2020-12-12 01:33:40 +01:00 |
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434a8f11ec
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Merge branch 'dev' into csf
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2020-12-11 00:14:00 +01:00 |
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936c3cdf22
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Added excitation_max
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2020-12-10 18:22:16 +01:00 |
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a854d5a4c5
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Moved seniority in CIPSI
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2020-12-10 17:54:50 +01:00 |
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e25c8abb0f
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2020-12-10 10:43:41 +01:00 |
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ec874e2615
|
Added seniority keyword in cipsi
|
2020-12-10 10:43:17 +01:00 |
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71126eed8a
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Merge branch 'dev' into csf
|
2020-12-08 23:19:08 +01:00 |
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92ac2d2eea
|
Reset Huckel guess
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2020-12-08 23:18:47 +01:00 |
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2bcd83fb07
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Merge branch 'dev' into csf
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2020-12-08 22:34:01 +01:00 |
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e767d52725
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Avoid possible divisions by zero
|
2020-12-08 22:33:52 +01:00 |
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b89f53f40b
|
Remove possible division by zero
|
2020-12-08 22:05:23 +01:00 |
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b4b626042b
|
Merge branch 'dev' into csf
|
2020-12-08 20:37:35 +01:00 |
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008d1b9e8f
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Improved huckel guess
|
2020-12-08 20:37:20 +01:00 |
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3713ca46ad
|
Global Replacement of 'occupation pattern' with 'configuration'
|
2020-12-08 18:44:53 +01:00 |
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0c7edfe330
|
Revert guess in davidson
|
2020-11-22 16:46:16 +01:00 |
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da5768f5fe
|
Fixed tests
|
2020-11-11 19:13:04 +01:00 |
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18e0818e9d
|
Fixed tests
|
2020-11-11 16:54:41 +01:00 |
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7c100a1a2d
|
Symmetry
|
2020-11-11 15:51:19 +01:00 |
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1b6abd2601
|
clean eigenvectors in CI lapack diag
|
2020-11-11 12:24:32 +01:00 |
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95be88c7e7
|
Nice zeros in multi-state CI coefs
|
2020-11-11 12:18:27 +01:00 |
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6b2020d40d
|
Orthogonalize MOs
|
2020-11-11 10:26:36 +01:00 |
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69dfa85277
|
Moved parameter of EZFIO
|
2020-11-11 01:55:57 +01:00 |
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50bc1b0d3c
|
Set zeros in CIS wave functions
|
2020-11-11 01:27:33 +01:00 |
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6c930b70f5
|
Added restoration of symmetry
|
2020-11-11 01:12:52 +01:00 |
|
Emmanuel Giner
|
aa0c44959c
|
removed stupid dependency in basis_set_correction
|
2020-11-09 18:30:10 +01:00 |
|
Emmanuel Giner
|
25b99f1799
|
Merge pull request #140 from QuantumPackage/dev
Dev
|
2020-11-08 18:29:38 +01:00 |
|
Emmanuel Giner
|
2a6581b5fa
|
merged alors
|
2020-11-08 18:27:57 +01:00 |
|
Emmanuel Giner
|
6652da23f5
|
removed symmetry bug in a-b-2-RDM : warning it has no impacts on any quantity as long as all the elements of the two-rdm were used
|
2020-11-08 18:26:54 +01:00 |
|
Emmanuel Giner
|
bdbb082079
|
fixed a little bun in src/utils/one_e_integration.irp.f
|
2020-11-08 17:53:37 +01:00 |
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96f26a3516
|
Fixed threshold_from_pt2
|
2020-11-08 17:11:27 +01:00 |
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750c227e23
|
Introduced pt2_min_parallel_tasks
|
2020-11-08 16:52:39 +01:00 |
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9f49da3936
|
Fixed rPT2 broken in prev commit
|
2020-11-08 16:15:32 +01:00 |
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b0f85476fe
|
Merge branch 'dev' into features_pt2
|
2020-11-07 14:35:10 +01:00 |
|
Emmanuel Giner
|
bd8fcdb030
|
removed stupid bug in utils/one_e_integration.irp.f
|
2020-11-02 17:24:35 +01:00 |
|
Emmanuel Giner
|
2c33bca408
|
minor changes
|
2020-10-28 11:24:32 +01:00 |
|
|
|
827a3976fc
|
Fix travis
|
2020-10-26 16:43:17 +01:00 |
|
|
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e33bd5060d
|
Moved CASSCF into qp_plugins_scemama
|
2020-10-26 13:42:36 +01:00 |
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|
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cbc33201a2
|
Test files
|
2020-10-25 13:45:34 +01:00 |
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862a1804a4
|
Fixed Maxloc
|
2020-10-24 14:11:04 +02:00 |
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b148408938
|
Fixed maxloc
|
2020-10-23 16:58:07 +02:00 |
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28cb4a5167
|
Change default in davidson
|
2020-10-23 11:35:45 +02:00 |
|
Emmanuel Giner
|
c545098af0
|
added tools/huckel_guess.irp.f
|
2020-10-19 12:20:14 +02:00 |
|
Emmanuel Giner
|
01b1ee3273
|
fixed bug in laplacians
|
2020-10-07 11:03:23 +02:00 |
|
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88b798fe22
|
Added randomized SVD routines
|
2020-09-30 20:48:27 +02:00 |
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e838868181
|
Fixed Schwartz and added banned-excitations
|
2020-09-25 15:14:56 +02:00 |
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|
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161517e0ea
|
Using max instead of sum in pt2
|
2020-09-23 19:21:19 +02:00 |
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82e4299ad6
|
Introduced nxn diagonalization for PT2
|
2020-09-23 18:58:07 +02:00 |
|
Emmanuel Giner
|
ee267e27e9
|
minor modifs
|
2020-09-21 15:38:26 +02:00 |
|
Emmanuel Giner
|
03445e1a6e
|
added hcore_guess in tools
|
2020-09-11 12:53:06 +02:00 |
|
Emmanuel Giner
|
9453f8e416
|
Merge pull request #131 from QuantumPackage/dev
Dev
|
2020-09-11 12:49:24 +02:00 |
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f0454b5b34
|
Print format of PT2
|
2020-09-03 23:14:08 +02:00 |
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f9a80810c3
|
Merge olympe:qp2 into dev
|
2020-09-03 18:29:30 +02:00 |
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0a5f3ac330
|
PT2 overlap
|
2020-09-03 18:12:58 +02:00 |
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5fcdbe12df
|
Print overlap in deterministic PT2
|
2020-09-03 17:21:13 +02:00 |
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07785a6db1
|
Print overlap in deterministic PT2
|
2020-09-03 17:13:26 +02:00 |
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|
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8c75ad6cfa
|
Prints
|
2020-09-03 17:08:45 +02:00 |
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fd7825ea74
|
Changed default weight_selection to 1
|
2020-09-03 16:16:16 +02:00 |
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c07232aae3
|
Introduce <PT2_i|PT2_j> in PT2
|
2020-09-03 11:09:25 +02:00 |
|
|
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42b74b743f
|
Stupid typo
|
2020-09-03 09:27:24 +02:00 |
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6f61e50ba5
|
Merge branch 'master' into dev
|
2020-09-02 18:53:35 +02:00 |
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1cbb3d2fe6
|
Replaced overlap bby pt2 matrix
|
2020-09-02 18:50:30 +02:00 |
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202d00ca3a
|
minor change
|
2020-09-02 17:09:19 +02:00 |
|
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d65c2cba57
|
Fixed NaN bug in DIIS
|
2020-09-02 15:53:56 +02:00 |
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81628a6ae0
|
Printing overlap
|
2020-09-02 10:47:29 +02:00 |
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7b6c0e13eb
|
Changed normalization in PT2
|
2020-09-01 01:08:03 +02:00 |
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13abddef2d
|
Orthogonalized PT2
|
2020-08-31 23:31:10 +02:00 |
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|
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02a2695827
|
Removed norm2
|
2020-08-31 22:39:40 +02:00 |
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|
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47e7e8869a
|
Initialize message in zmq_en_parallel
|
2020-08-31 15:28:30 +02:00 |
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5cb15587a2
|
Fix bug in zmq_pull
|
2020-08-31 15:14:58 +02:00 |
|
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6141ebd5b8
|
Merge branch 'dev' into features_pt2
|
2020-08-31 11:37:21 +02:00 |
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614cf3b318
|
Fixed NaN bug in DIIS
|
2020-08-31 11:37:00 +02:00 |
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e9f1d7576a
|
Removed error from type
|
2020-08-31 02:12:18 +02:00 |
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93fc49000c
|
Fixed PT2
|
2020-08-31 00:28:33 +02:00 |
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061e7100ca
|
Removed eI
|
2020-08-29 12:25:32 +02:00 |
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622aee8bf5
|
Introduced overlap
|
2020-08-29 10:19:35 +02:00 |
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32dd686f96
|
Introduced error bars in variance and norm
|
2020-08-29 00:22:48 +02:00 |
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3ec31857f9
|
Try to fix travis NaN
|
2020-08-28 23:57:11 +02:00 |
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cf2d78fced
|
Cleaned rPT2
|
2020-08-28 16:21:32 +02:00 |
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7bde6f7451
|
Factorized pt2 data
|
2020-08-28 15:44:00 +02:00 |
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e0f17d516b
|
Introduced pt2_type
|
2020-08-28 14:45:20 +02:00 |
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80b5784941
|
Merge pull request #129 from QuantumPackage/dev
Dev
|
2020-08-25 10:00:32 +02:00 |
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7cb492ef3c
|
Norm -> Norm^2
|
2020-08-23 02:07:20 +02:00 |
|
Kevin Gasperich
|
233f9d8f28
|
remove shift by S_z2_Sz (now included in diag_S_mat_elem)
|
2020-08-21 12:42:08 -05:00 |
|
Kevin Gasperich
|
770b4f6628
|
compute s_z2_sz in diag_S_mat_elem
|
2020-08-21 12:30:14 -05:00 |
|
|
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b97a6004d3
|
Update cache for travis
|
2020-08-07 19:32:36 +02:00 |
|
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68c9340690
|
Merge pull request #114 from QuantumPackage/cleaning_dft
Cleaning dft with minor bugs corrections for md_sr_pbe
|
2020-08-07 16:56:49 +02:00 |
|
Emmanuel Giner
|
3b75503bc1
|
minor changes
|
2020-08-07 11:47:51 +02:00 |
|
|
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25663a89cd
|
Fixed print_energy
|
2020-07-14 15:23:53 +02:00 |
|
Emmanuel Giner
|
2a4497d067
|
added all the angular integration grid
|
2020-06-27 13:31:29 +02:00 |
|
Emmanuel Giner
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28605c76b9
|
added all possible angular grid points as possible choices
|
2020-06-17 13:00:09 +02:00 |
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amandadumi
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dc0d668f38
|
changing molden 'Atoms' label to match coordinate units
|
2020-06-16 10:57:24 -04:00 |
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|
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ebf49ce789
|
Fixed bug in deterministic PT2 for buffer size
|
2020-06-13 00:05:11 +02:00 |
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|
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b4bbd01574
|
Fixed determinstic PT2
|
2020-06-12 23:45:23 +02:00 |
|
Emmanuel Giner
|
0850fa6f72
|
fixed bug in g0_UEG_mu_inf, src/dft_utils_func/on_top_from_ueg.irp.f
|
2020-06-08 15:17:53 +02:00 |
|
Emmanuel Giner
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4244e0b27e
|
removed FPE in g0_UEG_mu_inf, src/dft_utils_func/on_top_from_ueg.irp.f
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2020-06-08 14:52:23 +02:00 |
|
Emmanuel Giner
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f35faaba9c
|
fixed the ao effective potential in DFT
|
2020-06-08 14:47:19 +02:00 |
|
Emmanuel Giner
|
3987b9794d
|
removed a lot of floating point exceptions in DFT
|
2020-06-08 12:52:08 +02:00 |
|
Emmanuel Giner
|
ff15a50895
|
removed a floating point exception in routines_exc_sr_lda.irp.f
|
2020-06-08 12:24:35 +02:00 |
|
Emmanuel Giner
|
408257dbfd
|
removed a floating point exception in routines_exc_sr_lda.irp.f
|
2020-06-08 12:00:25 +02:00 |
|
Emmanuel Giner
|
7648010331
|
fixed another floating point exception in aos_in_r.irp.f
|
2020-06-08 11:55:44 +02:00 |
|
Emmanuel Giner
|
47528188b5
|
fixed floating point exception in AOs
|
2020-06-08 11:50:41 +02:00 |
|
Emmanuel Giner
|
48b0952b55
|
removed floating points exceptions in DFT
|
2020-06-06 18:07:26 +02:00 |
|
Emmanuel Giner
|
125294a05a
|
Merge pull request #112 from QuantumPackage/dev
Dev
|
2020-06-06 17:30:40 +02:00 |
|
|
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ae01d339df
|
Moved lin_dep_cutoff
|
2020-06-04 18:42:44 +02:00 |
|
|
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169e19e46a
|
Add state-averaged density
|
2020-05-28 18:05:17 +02:00 |
|
|
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4ccb17a5dd
|
Cleaned mo_get for multiple integrals
|
2020-05-28 11:57:12 +02:00 |
|
Emmanuel Giner
|
8f70c96fac
|
Merge pull request #108 from QuantumPackage/dev
Dev
|
2020-05-26 16:38:49 +02:00 |
|
|
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811cdf86a6
|
updated tests
|
2020-05-26 11:00:35 +02:00 |
|
|
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f536aea568
|
updated tests
|
2020-05-26 09:52:06 +02:00 |
|
|
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bdc065a68f
|
Fixing tests
|
2020-05-26 02:52:10 +02:00 |
|
|
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465737c85a
|
DIIS stability
|
2020-05-25 23:34:51 +02:00 |
|
|
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a460863632
|
DIIS stability
|
2020-05-25 23:32:23 +02:00 |
|
|
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5803482a60
|
Fixed NaN in SCF
|
2020-05-25 23:27:38 +02:00 |
|
|
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a90b446beb
|
Fixed floating-point exceptions
|
2020-05-25 19:22:10 +02:00 |
|
|
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75891f14b7
|
Linear dependencies cutoff
|
2020-05-25 11:31:28 +02:00 |
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|
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9c52a612dd
|
Interatomic distance
|
2020-05-25 09:29:57 +02:00 |
|
|
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512525508b
|
Fixed division by zero in RSDFT
|
2020-05-20 11:45:41 +02:00 |
|
Emmanuel Giner LCT
|
346ea702c4
|
minor modifs on basis correction
|
2020-05-19 11:46:29 +02:00 |
|
|
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d4bebb07bc
|
Tuned selection
|
2020-05-15 15:57:34 +02:00 |
|
|
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0776f88604
|
Put back psi_average_norm_contrib_sorted in selection, but with 1.d-20
|
2020-05-15 15:26:15 +02:00 |
|
|
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18d8d45cfc
|
Match PT2 instead of rPT2
|
2020-05-15 15:20:54 +02:00 |
|
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c614cb3922
|
Fixed conversion
|
2020-05-15 15:12:39 +02:00 |
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|
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ceeef553b1
|
Increased size of strings
|
2020-05-15 14:53:55 +02:00 |
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f07c2fad45
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Merge branch 'dev' of https://github.com/QuantumPackage/qp2 into dev
|
2020-05-15 14:06:38 +02:00 |
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51fda32648
|
Merge pull request #107 from QuantumPackage/cleaning_dft
Cleaning dft
|
2020-05-15 11:15:40 +02:00 |
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eb91084ee9
|
Merge branch 'dev' of https://github.com/QuantumPackage/qp2 into dev
|
2020-05-13 11:48:20 +02:00 |
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329bcf805b
|
Fixed schwartz screening when integrals are read
|
2020-05-12 22:48:37 +02:00 |
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a62456b238
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Avoid to provide ao basis when reading integrals
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2020-05-12 21:57:05 +02:00 |
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91bcfed673
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Fixed compile error in previous commit
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2020-05-12 19:10:12 +02:00 |
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08089a4dad
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Introduced screening.irp.f
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2020-05-12 18:48:51 +02:00 |
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Emmanuel Giner
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e864eb1cf3
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added the possibility to use no_vvvv integrals from EZFIO
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2020-05-11 16:04:16 +02:00 |
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602e9e6fe7
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Working on normf
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2020-05-11 11:17:03 +02:00 |
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7aa00c1fc3
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Changed ncsu in ccecp
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2020-05-07 00:40:26 +02:00 |
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Emmanuel Giner
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61df4e01df
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added shank
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2020-04-30 19:35:21 +02:00 |
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Emmanuel Giner
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b0823fe003
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added shank
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2020-04-30 19:14:50 +02:00 |
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Emmanuel Giner
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9737de21b7
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removed spurious dependency
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2020-04-29 15:11:48 +02:00 |
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Emmanuel Giner
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2047abcdb0
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modifs
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2020-04-29 14:48:28 +02:00 |
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ef9e61bd24
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Merge branch 'dev' of https://github.com/QuantumPackage/qp2 into dev
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2020-04-28 15:49:18 +02:00 |
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Emmanuel Giner
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92ad3766eb
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added two_body_dens_rout.irp.f
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2020-04-27 11:31:24 +02:00 |
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59b05ff39d
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Merge remote-tracking branch 'origin/cleaning_dft' into dev
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2020-04-24 17:48:24 +02:00 |
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Emmanuel Giner
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47c1bec1d8
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removed comments for pseudo
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2020-04-24 16:32:29 +02:00 |
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Emmanuel Giner
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32030bc9c6
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added doc for prim_in_r
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2020-04-24 16:14:59 +02:00 |
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Emmanuel Giner
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792c685df3
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added prim_in_r
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2020-04-24 16:12:25 +02:00 |
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Emmanuel Giner
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4df9ebf4e0
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moved pseudo from h_core to v_e_n in order to make it clean for DFT
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2020-04-24 16:11:11 +02:00 |
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f182626685
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Fixed Forcing kill message
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2020-04-23 23:18:12 +02:00 |
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Emmanuel Giner
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88031a9968
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minor modifs for small ot
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2020-04-23 12:42:06 +02:00 |
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Emmanuel Giner
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4c3722f0e6
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Merge branch 'cleaning_dft' of https://github.com/QuantumPackage/qp2 into cleaning_dft
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2020-04-23 11:13:16 +02:00 |
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Emmanuel Giner
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20a66a79b5
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added function to compute mu(r) for a cas wave function in a given point in space
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2020-04-23 11:13:05 +02:00 |
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ddb8f64829
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Merge lpqlx139:qp2 into dev
Conflicts:
src/zmq/utils.irp.f
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2020-04-22 01:58:17 +02:00 |
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cbaeecb11f
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Merge branch 'dev' of https://github.com/QuantumPackage/qp2 into dev
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2020-04-22 01:57:11 +02:00 |
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f382a275a7
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Improved selection dynamic weights
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2020-04-22 01:56:00 +02:00 |
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27369e5df8
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Commented ZMH_HWM
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2020-04-21 23:30:37 +02:00 |
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Emmanuel Giner LCT
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ee85889a80
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minor modifs
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2020-04-21 15:08:10 +02:00 |
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b1673f66a8
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istep in davidson_parallel
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2020-04-21 01:03:57 +02:00 |
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Emmanuel Giner
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bef6175ee4
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minor modifs
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2020-04-15 17:00:15 +02:00 |
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Emmanuel Giner
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e061ab18d9
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added some functions in on_top_from_ueg.irp.f
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2020-04-14 17:45:01 +02:00 |
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Emmanuel Giner
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316bc009c1
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renaming done for dft
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2020-04-07 12:25:00 +02:00 |
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Emmanuel Giner
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1aab926b66
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beginning to reorganise stuffs
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2020-04-07 12:19:17 +02:00 |
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Emmanuel Giner
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87b4eab907
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added cas_based_on_top
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2020-04-07 11:42:29 +02:00 |
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Emmanuel Giner
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2fc294cd56
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properly added basis_correction
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2020-04-07 11:03:19 +02:00 |
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Emmanuel Giner
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51cf96a506
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added mu_of_r
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2020-04-07 11:01:24 +02:00 |
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Emmanuel Giner
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c4ded9dcfb
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added basis correction and test
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2020-04-06 15:06:16 +02:00 |
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Emmanuel Giner
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659d095a56
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Merge pull request #100 from QuantumPackage/dev
Dev
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2020-04-06 00:52:26 +02:00 |
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