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ec7201783f
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Possibility to compute only values
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2022-05-10 19:18:19 +02:00 |
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d1e88ad475
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Fixed efence compilation
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2022-05-06 11:29:46 +02:00 |
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b70dd91db9
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Fix bad style
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2022-05-06 00:18:23 +02:00 |
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2ea9e50421
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Fixed cppcheck
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2022-05-06 00:15:40 +02:00 |
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1889fed100
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Fixed mo bug
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2022-05-05 20:49:44 +02:00 |
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5a833cf3f0
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Restored dgemm for AO to MO in doc version
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2022-05-05 16:25:32 +02:00 |
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5c5c13f5b3
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Fix previous commit
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2022-04-20 16:11:06 +02:00 |
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e995d81b7e
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Add Fortran interfaces in MOs
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2022-04-20 15:56:10 +02:00 |
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b60fc16601
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Add Fortran interfaces in MOs
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2022-04-20 15:55:59 +02:00 |
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cc5f6914f6
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Cleaning
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2022-04-06 16:26:35 +02:00 |
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c3424216de
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Fix info
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2022-04-05 16:52:35 +02:00 |
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94035929e4
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Fixed cppcheck
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2022-04-05 11:45:02 +02:00 |
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6fb261d635
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warnings
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2022-04-05 11:15:42 +02:00 |
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91811079d3
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Fixed bugs. Travis OK.
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2022-03-28 18:29:29 +02:00 |
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b9cd2ed1ab
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Fix type error
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2022-03-28 18:26:20 +02:00 |
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bab87884cd
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Accelerated HPC AO->MO transformation
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2022-03-28 17:58:03 +02:00 |
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1b0bfd40be
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HPC version of AO->MO transformation
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2022-03-28 17:37:50 +02:00 |
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9b1f648437
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Accelerated AO->MO transformation
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2022-03-28 16:53:36 +02:00 |
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e90e9a531c
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Added HPC version of polynomials
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2022-02-16 15:14:41 +01:00 |
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dcb392c0af
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Swap indices 1..5 with points in AOs/MOs
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2022-02-11 16:07:25 +01:00 |
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4b36005ca0
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Added vectors and matrices in nucleus
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2022-01-23 19:07:27 +01:00 |
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91946f3ec4
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Added size_max to elec_coord
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2022-01-17 16:09:41 +01:00 |
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ba0c93d015
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Bug in finalization of MO basis
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2022-01-17 15:54:21 +01:00 |
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31e3ed9c41
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Updated QMCkl for TREXIOv2.0
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2022-01-06 18:54:31 +01:00 |
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53e2e7bb05
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All tests pass without trexio
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2022-01-06 02:28:13 +01:00 |
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v1j4y
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1869756ea4
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Verified Local energy with QMC=Chem for Be2. #41
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2021-10-26 19:13:20 +02:00 |
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v1j4y
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e2a9f9d7bb
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Fixed bug in mo_vgl where ao_vgl was not given as dependency. #41
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2021-10-25 18:45:06 +02:00 |
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vijay
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5a44ce39c2
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Merge branch 'master' into wf_det_grad_cof
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2021-10-15 07:57:17 +02:00 |
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2587a046de
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Fixed #48
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2021-10-14 21:40:14 +02:00 |
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v1j4y
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c3f0348f6a
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Fixed merge. #41
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2021-10-14 17:27:25 +02:00 |
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vijay
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07033b9b55
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Merge branch 'master' into wf_det_grad_cof
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2021-10-14 17:20:23 +02:00 |
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1e8e91b61b
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Minor changes in mo
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2021-10-14 16:45:40 +02:00 |
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v1j4y
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713be68c2b
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Working on tests for determinant. #41
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2021-10-12 18:55:34 +02:00 |
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f43a4ebff8
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Reading MOs from TREXIO. Modified MOs API
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2021-10-12 00:10:01 +02:00 |
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v1j4y
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5a875cbd2e
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Corrected merge. #41
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2021-10-11 23:15:11 +02:00 |
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vijay
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db7ceaddba
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Merge branch 'master' into wf_det_grad_cof
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2021-10-11 23:02:09 +02:00 |
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v1j4y
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131e510291
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Removed walk_num from MO dims. #41
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2021-10-11 18:32:00 +02:00 |
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v1j4y
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faba6a0cdc
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Bug fix for modims.
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2021-10-11 18:27:58 +02:00 |
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v1j4y
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3668851412
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Improved calculation of MOs with one big dgemm. #41
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2021-10-08 00:56:00 +02:00 |
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v1j4y
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d24f268369
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Added test for invert. #41
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2021-10-07 14:01:40 +02:00 |
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v1j4y
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5a280e877f
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removed pointer for type variable. #41
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2021-10-06 16:49:21 +02:00 |
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v1j4y
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5746487c2e
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Fixed ordering in Doc. #32
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2021-10-04 15:46:47 +02:00 |
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v1j4y
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f3a3c8f0b1
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Improved doc for context. #32
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2021-10-04 15:43:41 +02:00 |
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v1j4y
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e425b24303
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Added context. #41
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2021-10-04 15:42:22 +02:00 |
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v1j4y
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d8dea5e855
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Fixed test. #32
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2021-10-04 09:50:16 +02:00 |
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v1j4y
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0c0f8e53d0
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Added test for MO but deactivated because slow. #32
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2021-10-04 09:08:38 +02:00 |
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v1j4y
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4df8a5e066
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Fixed bug in mo_coef dimensions.
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2021-10-01 00:23:07 +02:00 |
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v1j4y
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f557035e28
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Fixed bug in mo_dims.
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2021-09-29 18:55:02 +02:00 |
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v1j4y
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296a2886ff
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Added reading actual mo coef for testing. #32
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2021-09-29 18:12:41 +02:00 |
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v1j4y
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25bb2fd97e
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Fixed dimensions in call to DGEMM. #32
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2021-09-27 23:36:11 +02:00 |
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