v1j4y
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9b8a1f5a9e
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Fixed bug in obtain_I_connected. Now energy is correct for NH cc-pvdz.
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2022-06-13 16:21:08 +02:00 |
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v1j4y
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394a107e27
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Rewrite counting N_CSFs.
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2022-06-08 18:06:41 +02:00 |
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v1j4y
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6d48611edf
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Cleaning of sigma-vector file.
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2022-06-08 12:08:44 +02:00 |
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v1j4y
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a3200652ce
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Debugging sigma-vector.
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2022-06-06 21:40:53 +02:00 |
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v1j4y
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1c41bfdd17
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Sigma-vector seems to be working.
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2022-06-06 17:29:18 +02:00 |
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v1j4y
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48e48fbf16
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Updated binary search and added cfg_somo_min.
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2022-06-06 17:28:48 +02:00 |
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v1j4y
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abe662757e
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Added bug fixes for open-shell.
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2022-06-06 17:27:57 +02:00 |
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v1j4y
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c0178a11ea
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Working on csf sigma vector verification.
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2022-02-04 16:27:06 +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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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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fbfcc98f41
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Added save_wavefunction_truncated(ci_threshold)
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2021-11-25 14:46:20 +01:00 |
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b16edd29e7
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fixed error
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2021-11-25 10:28:44 +01:00 |
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7fcd03b911
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comments
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2021-11-23 15:00:54 +01:00 |
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adc94fcb29
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script to automatically add the omp irpf90 flags
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2021-11-23 14:55:37 +01:00 |
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082b32b24f
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remove comments
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2021-11-23 10:33:37 +01:00 |
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c93938e443
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remove test omp compilation flag
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2021-11-19 23:53:20 +01:00 |
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991c198220
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davidson with IRPF90 flags for multiple levels omp
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2021-11-19 22:53:05 +01:00 |
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0a4aec9f5e
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script test, omp flag
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2021-11-19 22:39:59 +01:00 |
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62cb153126
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cleaner test version
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2021-11-19 12:01:37 +01:00 |
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