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0ddaf0cd29
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cast
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2023-09-26 17:34:57 +02:00 |
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561373fe4f
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Improved configure for nvc
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2023-09-14 11:00:24 +02:00 |
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c66188e641
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Cleaning in SM
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2023-09-14 09:56:28 +02:00 |
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cbc8b9bd58
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Fixes in Fortran interface
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2023-09-11 17:05:41 +02:00 |
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2ecfc55dbc
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Added eN cusp fitting in MOs
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2023-03-17 14:54:58 +01:00 |
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c0131d5da4
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Improved en_distance
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2023-03-14 19:13:49 +01:00 |
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21336e0178
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Working on e-n cusp
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2023-03-14 14:59:14 +01:00 |
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44c4c6c6d5
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qmckl_mo_basis_select_mo is qmckl_exit_code, not bool
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2023-03-09 11:01:55 +01:00 |
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da2d8f6250
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1-body jastrow dimensioned by nucl type
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2022-11-17 16:54:49 +01:00 |
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ca15c2866d
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Added rescaling MO coefs
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2022-11-17 14:50:29 +01:00 |
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5fffb52513
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Fixed Fortran interface for MOs
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2022-08-18 16:13:51 +02:00 |
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5666b52d92
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Added qmckl_mo_basis_select_mo
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2022-08-17 13:42:17 +02:00 |
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d5289057cd
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Documentation in MOs
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2022-08-17 12:56:57 +02:00 |
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5512c1b41c
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Fixed bug in ao_value
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2022-08-14 16:09:58 +02:00 |
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60ef0dc7a6
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Redesign walkers
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2022-08-07 15:28:00 +02:00 |
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2aa904bed9
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auto-generation of providers
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2022-08-02 14:12:58 +02:00 |
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e08456bd61
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Introduced write_provider org functions
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2022-07-09 13:11:20 +02:00 |
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8ee9e9dcca
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check mask in jastrow
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2022-07-09 11:34:38 +02:00 |
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21a9d6c51e
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mask in MOs
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2022-07-09 11:17:52 +02:00 |
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28fe475425
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Fix examples in doc
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2022-06-15 19:17:05 +02:00 |
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3b6a85d404
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Fix typo
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2022-06-15 16:20:12 +02:00 |
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b5423dca3d
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Add missing fortran line
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2022-06-15 16:13:15 +02:00 |
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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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922dbe8112
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Merge branch 'master' of github.com:TREX-CoE/qmckl
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2022-05-05 21:02:31 +02:00 |
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cc81057ff2
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Renaming
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2022-05-05 21:00:50 +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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