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f093592124
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Update guess in CISD
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2022-06-14 18:10:32 +02:00 |
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v1j4y
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14a0ff375a
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Added missing file.
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2022-06-14 12:51:35 +02:00 |
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v1j4y
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da9f676513
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Fixed typo.
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2022-06-14 11:34:37 +02:00 |
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v1j4y
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7e394e4a01
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Removed debug print.
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2022-06-14 11:32:26 +02:00 |
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v1j4y
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63e617221c
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Added new file with CFG based sigma-vector.
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2022-06-14 11:30:07 +02:00 |
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v1j4y
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6592f35daf
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Activated cfg based davidson.
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2022-06-14 11:29:41 +02:00 |
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v1j4y
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8a141ef25c
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Removed debug print.
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2022-06-14 11:29:16 +02:00 |
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v1j4y
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566a56d22f
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Improved guess for csf davidson.
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2022-06-14 11:29:02 +02:00 |
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v1j4y
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221b712854
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Merge branch 'csf_verified' of https://github.com/v1j4y/qp2 into csf_verified
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2022-06-14 00:10:15 +02:00 |
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v1j4y
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fddf6b7957
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Sigma-vector works for multiple roots.
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2022-06-14 00:09:49 +02:00 |
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vijay
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872ed7f283
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Merge branch 'dev' into csf_verified
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2022-06-13 16:27:30 +02:00 |
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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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31572fddc3
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Prepared CFG H.Psi for Vijay
continuous-integration/drone/push Build is failing
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2022-06-10 14:28:55 +02:00 |
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bc8a41fc6b
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Merge pull request #208 from v1j4y/csf_openshell
CSF-CI Open-Shell debugging
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2022-06-10 13:46:11 +02:00 |
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389db7b4cb
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Fixed max memory detection
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2022-06-10 12:11:08 +02:00 |
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a012a078cd
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Change 1.d-32 into 1.d-20 in pseudo
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2022-06-10 11:34:40 +02:00 |
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5c66b316b9
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2022-06-10 09:43:51 +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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cea413b00a
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3-point extrapolation in tests
continuous-integration/drone/push Build is failing
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2022-06-08 17:57:15 +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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6861cea2ac
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Compiles with OCaml 4.13.1
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2022-06-08 11:08:53 +02:00 |
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60c0f6216a
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Update tests
continuous-integration/drone/push Build is failing
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2022-06-08 07:48:58 +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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e06ab2fd05
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Open-Shell CSF: Fix bug in convertCSFtoDetBasis.
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2022-06-06 15:23:25 +02:00 |
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v1j4y
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9b8ee6dd2d
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Open-Shell CSF: Fix bug in build csftree.
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2022-06-06 14:08:34 +02:00 |
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v1j4y
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4ccaa8f695
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Open-Shell CSF: Fix bug in getbftodetfunction.
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2022-06-06 13:41:29 +02:00 |
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2f1a5e6618
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Fix transition from new to old 4idx transformation
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2022-05-27 19:00:06 +02:00 |
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727815751c
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DGEMM four-index transformation
continuous-integration/drone/push Build is failing
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2022-05-25 19:35:53 +02:00 |
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a52a084f58
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Revert "Replaces psi_det_size by N_det"
continuous-integration/drone/push Build is failing
This reverts commit 6224e449ca.
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2022-05-25 13:35:45 +02:00 |
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ec39cad837
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cisd(q) only if n_elec >= 4
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2022-05-19 11:12:39 +02:00 |
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7a67d69c0a
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au to Debye
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2022-05-19 11:12:20 +02:00 |
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f4512851bf
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provder for Ha to eV
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2022-05-19 10:42:29 +02:00 |
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62dbf11942
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update au to eV
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2022-05-19 10:28:05 +02:00 |
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eda7ea7440
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Removed docker files
continuous-integration/drone/push Build is failing
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2022-05-16 13:48:23 +02:00 |
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29c0dc2e2f
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fix bug save_wavefunction_general
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2022-05-13 18:50:54 +02:00 |
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135082dd7d
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duplication if N_det in OMP section
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2022-05-13 18:07:40 +02:00 |
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774a1309ae
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
continuous-integration/drone/push Build is failing
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2022-05-13 10:17:28 +02:00 |
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c5d623feb6
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2022-05-13 10:17:18 +02:00 |
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1f81de5bd4
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Additional check in run_selection_slave
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2022-05-13 10:11:21 +02:00 |
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bcb334afd2
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Changed order of tests
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2022-05-13 10:11:21 +02:00 |
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eaf34675c2
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another useless bitstring_to_list
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2022-05-12 19:58:23 +02:00 |
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6224e449ca
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Replaces psi_det_size by N_det
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2022-05-12 14:28:25 +02:00 |
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687fa9472a
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Update drone config
continuous-integration/drone/push Build was killed
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2022-05-12 12:04:32 +02:00 |
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185f3a500c
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Fixed tests for Drone CI
continuous-integration/drone/push Build was killed
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2022-05-12 11:48:40 +02:00 |
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7df3287241
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Fix bug introduced by 57527c94a2
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2022-05-12 10:12:36 +02:00 |
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e15dceaa10
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new format for pt2
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2022-05-11 12:59:58 +02:00 |
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57527c94a2
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update binom_func to avoid .999...
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2022-05-05 17:26:41 +02:00 |
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abac06299c
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update i_H_j
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2022-05-05 16:22:44 +02:00 |
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be6c230f52
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Accelerated PT2 by removing sort
continuous-integration/drone/push Build is failing
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2022-05-01 21:42:20 +02:00 |
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f168b885db
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Removed IPP dependency with intel using C quicksort
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2022-05-01 14:43:21 +02:00 |
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7cd6b13805
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C quicksort
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2022-05-01 14:27:16 +02:00 |
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57b47807fa
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Added CIS_read
continuous-integration/drone/push Build is failing
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2022-04-21 14:27:36 +02:00 |
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c99bc33a4f
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Merge branch 'master' into dev
continuous-integration/drone/push Build was killed
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2022-04-14 01:15:32 +02:00 |
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a1ed2282fa
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Adjust tests
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2022-04-13 19:54:14 +02:00 |
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8d304f19e3
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Merge pull request #198 from kossoski/dev
Dev
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2022-04-13 18:47:05 +02:00 |
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3762409767
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Fixed ref values for tests
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2022-04-13 17:58:24 +02:00 |
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8cbabc6494
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Fixed ref values for tests
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2022-04-13 13:40:04 +02:00 |
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kossoski
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62c28db6da
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correction
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2022-04-13 13:32:14 +02:00 |
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kossoski
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69138a2d25
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Hierarchy CI
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2022-04-13 13:25:39 +02:00 |
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d8cc3b6840
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2022-04-12 14:14:43 +02:00 |
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52c460367d
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fix error pt2
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2022-04-11 13:55:00 +02:00 |
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e6d0835657
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fix error pt2 from det already in the wf
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2022-04-08 17:21:03 +02:00 |
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bd74e84bb1
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Merge pull request #195 from Ydrnan/bugfix
Fix psi_det_size
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2022-04-05 16:28:34 +02:00 |
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e3e4036921
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Fix psi_det_size
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2022-04-05 16:15:51 +02:00 |
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Emmanuel Giner
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a99cfc82aa
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Merge pull request #193 from QuantumPackage/dev
Dev
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2022-03-28 23:46:42 +02:00 |
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511a80e062
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add excitation energies in eV
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2022-03-28 20:08:35 +02:00 |
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eginer
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900e010395
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Merge branch 'dev' into cleaning_dft
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2022-03-28 16:49:04 +02:00 |
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eginer
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db08b90945
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added save_wf_unormalized
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2022-03-28 16:48:24 +02:00 |
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1dac2bd9b2
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Merge pull request #192 from Ydrnan/qp2_dev
csf fix segfault
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2022-03-28 16:43:32 +02:00 |
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1274efa367
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2022-03-25 15:29:32 +01:00 |
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10446b66bd
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Minor change
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2022-03-25 15:29:28 +01:00 |
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1a890a78df
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dsqrt
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2022-03-25 09:32:56 +01:00 |
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e63fa3fdd5
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Fixed tooth_width=0.0
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2022-03-25 09:30:43 +01:00 |
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bda8951042
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remove print
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2022-03-24 16:18:51 +01:00 |
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8a759e6a94
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csf remove do while loops
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2022-03-24 16:14:31 +01:00 |
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22b28fc774
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csf fix segfault
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2022-03-22 10:49:39 +01:00 |
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7da10a66cf
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output print dipole for n_states >= 1 + read_wf true
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2022-03-16 11:42:26 +01:00 |
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44d953b47c
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Merge pull request #190 from Ydrnan/qp2_dev
dipole moments x,y,z
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2022-03-16 10:26:33 +01:00 |
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cf96b74b52
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Remove debug
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2022-03-16 10:26:18 +01:00 |
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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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199a48c98d
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2022-03-10 11:41:32 +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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12cbde2289
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2022-02-23 17:56:29 +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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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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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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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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Emmanuel Giner
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a65902aa33
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fixed bug in Laplacians
|
2022-01-25 18:20:03 +01:00 |
|
Emmanuel Giner
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188ccf0d06
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removed bug in subroutine of dav_general_mat
|
2022-01-20 20:10:50 +01:00 |
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5e7978304d
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Documentation
|
2022-01-11 11:25:48 +01:00 |
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bc71a23ffb
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Bug in molden + bug in print
|
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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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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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 |
|
Emmanuel Giner
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9d0e7c7034
|
moved a subroutine from determinant to bitmask
|
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
|
2021-12-10 14:35:28 +01:00 |
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41f9c8ea6b
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Fixed OpenMP bug in selection (slave_large)
|
2021-12-08 01:47:18 +01:00 |
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dc43924aa6
|
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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4318b0a04b
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OpenMP nested merged
|
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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082b32b24f
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remove comments
|
2021-11-23 10:33:37 +01:00 |
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991c198220
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davidson with IRPF90 flags for multiple levels omp
|
2021-11-19 22:53:05 +01:00 |
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0a4aec9f5e
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script test, omp flag
|
2021-11-19 22:39:59 +01:00 |
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62cb153126
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cleaner test version
|
2021-11-19 12:01:37 +01:00 |
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d997b807e4
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update errror message
|
2021-11-19 11:06:26 +01:00 |
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612f5a5e9c
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add a test to check if omp works on multiple levels
|
2021-11-19 09:57:04 +01:00 |
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243315ae7c
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TEST, file has to be removed after
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2021-11-18 14:55:17 +01:00 |
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d521bfaa6f
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test comp flags
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2021-11-18 14:54:34 +01:00 |
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3d478029e8
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test intel bug
|
2021-11-18 09:20:03 +01:00 |
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14d69c1cdd
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Merge branch 'master' into dev
|
2021-11-18 09:06:00 +01:00 |
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d6542e62a3
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Fix floating-point exception
|
2021-11-17 09:02:26 +01:00 |
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a5fdccfb97
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Portability
|
2021-11-17 00:47:36 +01:00 |
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FiletoRodriguez
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5b67fbd810
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Merge branch 'cleaning_dft' of https://github.com/QuantumPackage/qp2 into cleaning_dft
|
2021-11-09 15:48:58 +01:00 |
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FiletoRodriguez
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af169a4e3c
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Added grad_rho
|
2021-11-09 15:48:49 +01:00 |
|
Emmanuel Giner
|
bb5becf120
|
removed stupid assert
|
2021-11-05 15:17:39 +01:00 |
|
Emmanuel Giner
|
18bb5ee917
|
added davidson for diagonal dress
|
2021-10-29 11:44:37 +02:00 |
|
Emmanuel Giner
|
b195699050
|
added H_matrix_diag_all_dets
|
2021-10-28 15:19:45 +02:00 |
|
Emmanuel Giner
|
fccd7e2d1a
|
reput the sort.irp.f
|
2021-10-26 20:49:48 +02:00 |
|
Emmanuel Giner
|
1f0c48023d
|
dav_double_dress_ext_rout.irp.f
|
2021-10-26 19:11:04 +02:00 |
|
Emmanuel Giner
|
699f655b89
|
added int grad
|
2021-10-25 10:35:22 +02:00 |
|
Fileto Rodriguez
|
416cd45d7a
|
added mu of r grad_rho
|
2021-10-22 12:18:01 +02:00 |
|
Emmanuel Giner
|
8a7d6444ab
|
removed some stuffs to clean the CIPSI module
|
2021-10-18 08:56:25 +02:00 |
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fa4cb043ee
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2021-10-12 16:01:27 +02:00 |
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b5da98c415
|
Add ao_first_of_shell for trexio
|
2021-10-12 16:01:16 +02:00 |
|
Emmanuel Giner
|
2125cd69ab
|
added mu(rsc)
|
2021-10-07 23:05:43 +02:00 |
|
Emmanuel Giner
|
0c7c8513b1
|
added the possibility to have a mu(r) in the functionals
|
2021-10-07 17:37:24 +02:00 |
|
Emmanuel Giner
|
1d53e6fda2
|
added the possibility to introduce a threshold for saving the wave function in cis.irp.f
|
2021-09-28 11:53:34 +02:00 |
|
Emmanuel Giner
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9fd26ca1c8
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added dav_dressed_ext_rout.irp.f
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2021-09-28 00:30:10 +02:00 |
|
Emmanuel Giner
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91937d5346
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removed zero in b/src/dft_utils_func/on_top_from_ueg.irp.f
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2021-09-22 17:39:06 +02:00 |
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Emmanuel Giner
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ad420470ac
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Merge pull request #173 from QuantumPackage/dev
Dev
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2021-09-22 16:37:50 +02:00 |
|
Emmanuel Giner
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eaa0764f55
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added one_e_dm_ao
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2021-09-20 14:04:09 +02:00 |
|
Emmanuel Giner
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cbb8d4aa6d
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added the possibility to have a pure active space interaction
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2021-09-13 14:38:00 +02:00 |
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e578d642c8
|
Comments
|
2021-07-31 16:22:33 +02:00 |
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d90eb54b24
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2021-07-28 17:51:40 +02:00 |
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f7181971aa
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Fixed wrong plugin location
|
2021-07-28 17:51:28 +02:00 |
|
vijay gopal chilkuri
|
9875c8ce11
|
Fix for Floating-point exceptio during the calculation of Ncsf
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2021-07-28 07:44:08 +02:00 |
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Emmanuel Giner
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2541f1c38f
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Merge branch 'cleaning_dft' of https://github.com/QuantumPackage/qp2 into cleaning_dft
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2021-07-22 23:29:53 +02:00 |
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Emmanuel Giner
|
4342169da8
|
added no_ov_natorb
|
2021-07-22 23:29:13 +02:00 |
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36f628c45c
|
Fix FPE in pseudo
|
2021-07-07 18:47:28 +02:00 |
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|
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ea92daeb45
|
Fix pseudos NaN
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2021-07-06 15:02:47 +02:00 |
|
Emmanuel Giner
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40bf8bd6dd
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added some documentation in the README.rst for dav_general_mat
|
2021-07-02 18:12:37 +02:00 |
|
Emmanuel Giner
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ff87f67cb7
|
changed the test routines in dav_general_mat
|
2021-07-02 16:48:20 +02:00 |
|
Emmanuel Giner
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9cdb127e33
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added dav_general_mat to src
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2021-07-02 16:18:13 +02:00 |
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Emmanuel Giner
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233fa3e9bc
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added fcidump_pyscf.irp.f
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2021-07-01 16:14:58 +02:00 |
|
Emmanuel Giner
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e7042e65c7
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added old version of no_vvvv which works
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2021-07-01 11:25:51 +02:00 |
|
Emmanuel Giner
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26177b12ca
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fixed bug in give_explicit_poly_and_gaussian
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2021-06-28 11:52:06 +02:00 |
|
Emmanuel Giner
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3c4f14c5b7
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Merge pull request #167 from QuantumPackage/dev
Dev
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2021-06-28 11:24:21 +02:00 |
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Emmanuel Giner
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8131c1b990
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Merge pull request #166 from QuantumPackage/master
merge alors
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2021-06-25 14:20:09 +02:00 |
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6d4e7dd714
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2021-06-25 00:12:13 +02:00 |
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b3c2f3c204
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Basis in qp_convert_output_to_ezfio
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2021-06-25 00:11:57 +02:00 |
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369090995b
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Reactivated banned excitations
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2021-06-20 00:00:09 +02:00 |
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50111861f2
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Merge branch 'master' into dev
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2021-06-19 00:36:08 +02:00 |
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a234e194ed
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Fixed bug introduced by 0bf0513fb1
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2021-06-19 00:35:52 +02:00 |
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64003ba07d
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Fixed bug introduced by 0bf0513fb1
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2021-06-19 00:35:07 +02:00 |
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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
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2021-06-18 12:48:07 +02:00 |
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b1806d517d
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Deactivated banned excitations
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2021-06-18 12:47:27 +02:00 |
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66baf49ca6
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Davidson without diagonal option
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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
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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
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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
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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
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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
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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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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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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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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
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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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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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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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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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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
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Only singlets work with S2
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2021-04-17 02:15:34 +02:00 |
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7d39c58ea9
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Fixed get_phase_qp_to_cfg
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2021-04-17 02:03:31 +02:00 |
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df215c3972
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Only singlets use CSF
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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
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2021-04-17 00:11:31 +02:00 |
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Emmanuel Giner
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4a6f7a3a92
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added some stuffs for foboscf
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2021-04-08 20:37:17 +02:00 |
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83ae7ff581
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Fixed 2RDM broken in 533413277d
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2021-04-01 21:47:17 +02:00 |
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8102d43aff
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Removed internal reads in zmq
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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
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2021-03-31 08:50:23 +02:00 |
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697fbddde6
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Optimized get_all_spin_doubles_1
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2021-03-31 01:50:53 +02:00 |
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882d8ee350
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Improved print_energy
|
2021-03-31 01:47:38 +02:00 |
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bpradines
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1935cc845e
|
removed nan in density_for_dft when no beta electrons
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2021-03-30 14:58:21 +02:00 |
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d217a6b9f1
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Optimized get_all_spin_singles
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2021-03-26 00:26:31 +01:00 |
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610304c37a
|
Accelerate HF
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2021-03-22 09:25:36 +01:00 |
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1d148f84bb
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erf -> derf
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2021-03-21 21:06:41 +01:00 |
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2465b1b91d
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Comment to optimize DIIS
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2021-03-21 10:26:03 +01:00 |
|
Emmanuel Giner
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c1669181b2
|
minor changes
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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
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Fixes #148
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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
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2021-03-12 11:41:58 +01:00 |
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ee9f4516b3
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Fixing zmq bug
|
2021-03-02 14:27:22 +01:00 |
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8c4e5a3b15
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HF
|
2021-03-01 13:15:21 +01:00 |
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c604b34a0b
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Renormalized selection for CSF
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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
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3e551e1537
|
added dipole moments in determinants
|
2021-02-26 10:48:26 +01:00 |
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bpradines
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d6d8b0586c
|
added basis_correction/print_su_pbe_ot.irp.f
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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
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2021-02-22 16:31:26 +01:00 |
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871edfeae7
|
update_wf_of_psi_bilinear_matrix
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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
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Add 2-RDM defined on all MOs
|
2021-02-22 12:12:30 +01:00 |
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dc670378f8
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Merge branch 'dev' into csf
|
2021-02-17 23:40:21 +01:00 |
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0704eb3091
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Merge branch 'dev' into csf
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2021-02-17 23:39:22 +01:00 |
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2e463d634e
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Fix segfaults in zmq
|
2021-02-17 23:38:21 +01:00 |
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832424aafa
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Merge branch 'csf' of github.com:QuantumPackage/qp2 into csf
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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 |
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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 |
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v1j4y
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6940f77618
|
Working on getting singly excited CFGs. #143.
|
2021-02-09 12:34:34 +01:00 |
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5f8ed8bb9d
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Merge branch 'dev' into csf
|
2021-02-09 12:16:28 +01:00 |
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4654843146
|
Added h_core_ri
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2021-02-09 12:16:20 +01:00 |
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b7aa6f9847
|
Merge branch 'csf' of github.com:QuantumPackage/qp2 into csf
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2021-02-09 12:14:59 +01:00 |
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c97666e7d5
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Merge branch 'dev' into csf
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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 |
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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 |
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v1j4y
|
30eae477cc
|
Fixed bug in prototype construction. #143.
|
2021-02-08 23:52:49 +01:00 |
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v1j4y
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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 |
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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
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Almost donw with blas. #143.
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2021-02-01 21:19:06 +01:00 |
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347889d2fb
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IBSET integer 8 in org file
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2021-02-01 20:50:46 +01:00 |
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v1j4y
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0e50ff9149
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Added function to get # of SOMOs. #143
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2021-02-01 18:08:30 +01:00 |
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081f8a67ab
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types
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2021-02-01 17:30:56 +01:00 |
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9a5458cc3f
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XOR->IEOR
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2021-02-01 17:04:09 +01:00 |
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v1j4y
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b6c4e14ad4
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Added function for connected Is #143.
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2021-02-01 16:52:40 +01:00 |
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v1j4y
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e8f5ad4107
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Generator for mono |\alpha> CFGs #143.
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2021-02-01 14:54:11 +01:00 |
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v1j4y
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e9b3f0527e
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Added a function to get all single excitation on cfg and identify the type #143.
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2021-02-01 08:53:24 +01:00 |
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v1j4y
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210dfd3034
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Added a function to perform a single excitation on cfg and identify the type #143.
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2021-01-31 21:59:49 +01:00 |
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v1j4y
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1a8dc02b5a
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Added a function to perform a single excitation on cfg and identify the type.
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2021-01-31 21:58:33 +01:00 |
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d750915fcf
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Merge branch 'dev' into csf
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2021-01-30 00:31:01 +01:00 |
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3fec30e4d8
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Fixed zmq
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2021-01-30 00:30:44 +01:00 |
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3274c9a4af
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Fixed configurations.irp.f
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2021-01-30 00:29:07 +01:00 |
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92d61f55dd
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Merge branch 'csf' of github.com:QuantumPackage/qp2 into csf
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2021-01-30 00:19:23 +01:00 |
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v1j4y
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d3c300483a
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Now ApqIJcontainer seems to be set up.
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2021-01-29 23:49:12 +01:00 |
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fd56a890b4
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Merge branch 'csf' of github.com:QuantumPackage/qp2 into csf
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2021-01-28 21:11:33 +01:00 |
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v1j4y
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a8424c6d3b
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Added provider for getting the #143.
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2021-01-28 21:10:45 +01:00 |
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3c27c6b9c5
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Merge branch 'csf' of github.com:QuantumPackage/qp2 into csf
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2021-01-28 21:10:41 +01:00 |
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v1j4y
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1a896cf005
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Added provider for getting the dimensions of AIJpq tensor #143.
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2021-01-28 20:20:25 +01:00 |
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v1j4y
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0f9c1e6cb3
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Working on building the prototype matrix AIJpq #143.
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2021-01-28 02:14:59 +01:00 |
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3d6a75ca42
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Fixed comment
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2021-01-25 22:55:27 +01:00 |
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46ce8a3c17
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Fixed doc
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2021-01-25 22:54:59 +01:00 |
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f58e9c0127
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Merge dev
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2021-01-25 22:51:22 +01:00 |
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2785a7f4cd
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cfg->det
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2021-01-25 22:47:43 +01:00 |
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091bc0e13c
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Merge branch 'dev' into csf
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2021-01-25 18:41:48 +01:00 |
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df6d2a73a4
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Merge
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2021-01-25 18:41:41 +01:00 |
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0ffc173b0b
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Fixed 2rdm compilation
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2021-01-25 10:21:25 +01:00 |
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7fa1637b91
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Changed banned
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2021-01-24 23:09:37 +01:00 |
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6553b53d1d
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Restore Davidson task size
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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 |
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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 |
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