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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 |
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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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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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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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082b32b24f
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remove comments
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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
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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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d997b807e4
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update errror message
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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
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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
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2021-11-18 09:20:03 +01:00 |
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14d69c1cdd
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Merge branch 'master' into dev
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2021-11-18 09:06:00 +01:00 |
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d6542e62a3
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Fix floating-point exception
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2021-11-17 09:02:26 +01:00 |
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a5fdccfb97
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Portability
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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
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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
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2021-11-09 15:48:49 +01:00 |
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Emmanuel Giner
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bb5becf120
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removed stupid assert
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2021-11-05 15:17:39 +01:00 |
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Emmanuel Giner
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18bb5ee917
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added davidson for diagonal dress
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2021-10-29 11:44:37 +02:00 |
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Emmanuel Giner
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b195699050
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added H_matrix_diag_all_dets
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2021-10-28 15:19:45 +02:00 |
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Emmanuel Giner
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fccd7e2d1a
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reput the sort.irp.f
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2021-10-26 20:49:48 +02:00 |
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Emmanuel Giner
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1f0c48023d
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dav_double_dress_ext_rout.irp.f
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2021-10-26 19:11:04 +02:00 |
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Emmanuel Giner
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699f655b89
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added int grad
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2021-10-25 10:35:22 +02:00 |
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Fileto Rodriguez
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416cd45d7a
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added mu of r grad_rho
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2021-10-22 12:18:01 +02:00 |
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Emmanuel Giner
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8a7d6444ab
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removed some stuffs to clean the CIPSI module
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2021-10-18 08:56:25 +02:00 |
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fa4cb043ee
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2021-10-12 16:01:27 +02:00 |
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b5da98c415
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Add ao_first_of_shell for trexio
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2021-10-12 16:01:16 +02:00 |
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Emmanuel Giner
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2125cd69ab
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added mu(rsc)
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2021-10-07 23:05:43 +02:00 |
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Emmanuel Giner
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0c7c8513b1
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added the possibility to have a mu(r) in the functionals
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2021-10-07 17:37:24 +02:00 |
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Emmanuel Giner
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1d53e6fda2
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added the possibility to introduce a threshold for saving the wave function in cis.irp.f
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2021-09-28 11:53:34 +02:00 |
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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 |
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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 |
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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 |
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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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