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6b0162e229
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dipole moments x,y,z
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2022-03-15 16:25:21 +01:00 |
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27dc0c06ae
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Optimize PT2
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2022-03-10 00:55:23 +01:00 |
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416ff24ff4
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Fixed previous commit
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2022-03-09 10:40:30 +01:00 |
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25c50aab59
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Improving PT2
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2022-03-09 10:23:27 +01:00 |
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0c8f5e5f0b
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Accelerating PT2 again
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2022-03-08 23:43:29 +01:00 |
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6b118362df
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Accelerating PT2 again
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2022-03-08 23:30:13 +01:00 |
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cef2ab8a91
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Accelerated PT2
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2022-03-08 11:24:17 +01:00 |
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3d63d39df8
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Merge pull request #189 from QuantumPackage/cleaning_dft
frozen core unset
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2022-03-07 16:41:35 +01:00 |
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eginer
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980b48d906
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added the possibility to unset frozen core orbitals
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2022-03-07 16:36:35 +01:00 |
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Emmanuel Giner
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173ea9eab1
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minor modifs in print_wf.irp.f
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2022-02-15 11:02:39 +01:00 |
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95638079d7
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Merge pull request #188 from v1j4y/n_csf_fix
Trying to fix n_CSF
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2022-02-08 00:03:21 +01:00 |
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v1j4y
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c6acad0b0a
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Trying to fix csf.
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2022-02-08 00:01:08 +01:00 |
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7770e4df58
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Fixing CSF
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2022-02-07 23:34:09 +01:00 |
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64d80fd273
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Fix CSF
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2022-02-07 11:02:54 +01:00 |
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753399f40c
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Fix CSF
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2022-02-07 10:58:57 +01:00 |
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27ef2ff39f
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Fix Davidson
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2022-02-04 15:01:08 +01:00 |
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d428b721b2
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FIxed bug in CSF
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2022-02-04 11:09:33 +01:00 |
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dc42b639af
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Minor changes
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2022-01-28 20:50:10 +01:00 |
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bd188abd39
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Merge olympe:qp2 into dev
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2022-01-28 20:16:25 +01:00 |
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d84e3fa236
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Dressed davidson with CSF
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2022-01-28 20:16:01 +01:00 |
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1824e23ab4
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2022-01-25 22:41:05 +01:00 |
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a07b27411a
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Merge branch 'master' into dev
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2022-01-25 22:41:01 +01:00 |
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afb2210175
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Fix error message in configure
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2022-01-25 22:40:01 +01:00 |
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Emmanuel Giner
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a65902aa33
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fixed bug in Laplacians
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2022-01-25 18:20:03 +01:00 |
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Emmanuel Giner
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188ccf0d06
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removed bug in subroutine of dav_general_mat
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2022-01-20 20:10:50 +01:00 |
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cf3f510704
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Added ifort_2021_mpi_rome.cfg
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2022-01-07 15:11:05 +01:00 |
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1ee940018b
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Added ifort_2019_mpi_rome.cfg
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2022-01-07 15:08:51 +01:00 |
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bc71a23ffb
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Bug in molden + bug in print
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2022-01-04 12:53:34 +01:00 |
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2a98378fca
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Fix basis bugs when working on trexio
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2021-12-30 14:43:14 +01:00 |
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7fba7a1209
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Removed qmkl
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2021-12-23 15:14:54 +01:00 |
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c6261aa99f
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
Conflicts:
external/qp2-dependencies
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2021-12-20 19:12:14 +01:00 |
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efc7ac77d7
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Merge branch 'master' into dev
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2021-12-20 19:07:31 +01:00 |
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8c39fffd4c
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Upgrade to resultsFile v2.3
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2021-12-20 19:05:13 +01:00 |
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Emmanuel Giner
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043543bc15
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merged the threshold_sav
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2021-12-17 18:32:35 +01:00 |
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Emmanuel Giner
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9d0e7c7034
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moved a subroutine from determinant to bitmask
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2021-12-17 18:15:47 +01:00 |
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b2cb796d90
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Removed debug prints
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2021-12-10 18:43:05 +01:00 |
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f2e3a12c05
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Updated constant PT2 selection
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2021-12-10 14:35:28 +01:00 |
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f1b8d55474
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Notes
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2021-12-08 01:57:16 +01:00 |
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41f9c8ea6b
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Fixed OpenMP bug in selection (slave_large)
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2021-12-08 01:47:18 +01:00 |
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dc43924aa6
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Cleaning
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2021-12-07 22:53:28 +01:00 |
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13eee57e67
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Update for TREXIOv2
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2021-12-07 19:30:32 +01:00 |
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3b3f7a7de9
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Added truncate_wf
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2021-12-05 22:45:50 +01:00 |
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fc7c8313e3
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Fixed bug in det-csf provider
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2021-12-03 15:30:31 +01:00 |
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bd6ccc6b92
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Added psi_csf_coef
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2021-12-03 14:49:17 +01:00 |
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FiletoRodriguez
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8c52190648
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added src/tools/save_natorb_no_ref.irp.f
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2021-11-30 15:35:19 +01:00 |
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82d1ca035e
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Removed set_max_act flags
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2021-11-29 10:43:14 +01:00 |
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4318b0a04b
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OpenMP nested merged
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2021-11-29 10:39:34 +01:00 |
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3d3751fc78
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2021-11-29 10:06:43 +01:00 |
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ba51208ac2
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Merge pull request #179 from Ydrnan/master
OpenMP nested
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2021-11-29 10:06:07 +01:00 |
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691d8957dc
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Changed ci_threshold into save_threshold
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2021-11-26 12:50:26 +01:00 |
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