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353ea69ee8
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Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf
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2023-02-08 14:37:44 +01:00 |
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e3fa3b717e
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changed names in ezfio functions in ortho_three_e_ints
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2023-02-08 14:37:25 +01:00 |
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601c27ccd4
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changed names in ezfio functions in ortho_three_e_ints
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2023-02-08 14:08:49 +01:00 |
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261ff40044
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added test in fci_tc_bi_ortho
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2023-02-08 14:02:00 +01:00 |
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669e91c0da
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Merge branch 'master' into dev-stable
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2023-02-08 13:52:35 +01:00 |
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bb6afed2d6
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Fix CI
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2023-02-08 13:37:39 +01:00 |
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70726f73ab
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Updated dependencies + configure single branch
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2023-02-08 13:30:59 +01:00 |
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45e73b10ba
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Fix warning in OCaml
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2023-02-08 13:12:29 +01:00 |
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26bdbf7193
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modified cipsi_tc_bi_ortho/selection.irp.f
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2023-02-08 10:55:03 +01:00 |
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b258a2f154
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added fci_tc and cipsi_tc_bi_ortho
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2023-02-07 17:28:11 +01:00 |
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80b66dee79
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added
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2023-02-07 17:24:09 +01:00 |
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5bd19df0bc
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added tc_bi_ortho
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2023-02-07 17:07:49 +01:00 |
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00081668f2
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renamed three_body_ints in ortho_three_e_ints
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2023-02-07 16:50:54 +01:00 |
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cc16cea1b0
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cleaning in tc_scf
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2023-02-07 16:45:10 +01:00 |
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7763b4b0bd
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Fixing directories without NEED
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2023-02-07 16:13:08 +01:00 |
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f92aa16dfd
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Force reinstallation of ocaml when configure -i
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2023-02-07 16:11:47 +01:00 |
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75c59840dd
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OCaml code modernization
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2023-02-07 16:11:25 +01:00 |
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78dcb2c4d5
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Fix compilation with OCaml 4220e2cb9b
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2023-02-07 16:11:09 +01:00 |
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0cae3b9e94
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Help message in qp_set_frozen_core
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2023-02-07 16:10:56 +01:00 |
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e71a3d8269
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Update for ARM: Use OPAMPACK
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2023-02-07 16:10:47 +01:00 |
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87d3275053
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Ci (#244)
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2023-02-07 16:08:39 +01:00 |
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644fcbcad3
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Ci (#244)
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2023-02-07 16:03:10 +01:00 |
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Emmanuel Giner
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2e82f6277c
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Merge pull request #243 from QuantumPackage/dev-stable-pt-charges
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Dev stable pt charges
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2023-02-07 13:53:38 +01:00 |
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Emmanuel Giner
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dd7f6ad0d3
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Merge pull request #242 from QuantumPackage/dev-stable-tc-scf
Dev stable tc scf
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2023-02-07 13:46:48 +01:00 |
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d6ed501c91
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added a proper test for tc_scf
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2023-02-07 13:43:37 +01:00 |
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2ec8b1f34c
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added missing bi_ort_ints
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2023-02-07 13:27:19 +01:00 |
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c341718982
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fixed the 10.hf.bats
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2023-02-07 13:23:00 +01:00 |
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cf0c8e75ae
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added point charges test
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2023-02-07 13:13:14 +01:00 |
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766fabf1d2
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point charges work
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2023-02-07 12:50:33 +01:00 |
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a4bb488d64
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tc_scf compiles and gives good energy for Ne. Added a test in test_Ne.sh
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2023-02-06 19:26:58 +01:00 |
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ca4cdf56d5
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added non_hermit_dav
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2023-02-06 19:03:22 +01:00 |
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3a68b36515
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added three_body_ints
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2023-02-06 19:02:19 +01:00 |
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4472a6d9be
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non_h_ints compiles
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2023-02-06 19:00:35 +01:00 |
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17d8197a67
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added ao_many_one_e_ints/ bi_ortho_mos/
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2023-02-06 18:17:56 +01:00 |
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cf5e951311
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Force reinstallation of ocaml when configure -i
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2023-02-06 18:15:35 +01:00 |
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6a25c3edc9
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Update zmq module with fortran preprocessor
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2023-02-06 18:02:11 +01:00 |
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5f99e463c7
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gitignore
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2023-02-06 18:00:29 +01:00 |
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ce868eab0a
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Added possible LIB file
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2023-02-06 17:58:43 +01:00 |
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7a4a524574
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gitignore in include
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2023-02-06 17:57:07 +01:00 |
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ddf2035d2b
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OCaml code modernization
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2023-02-06 16:32:23 +01:00 |
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0cf6d5c969
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gitignore + removed old cray config file
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2023-02-06 16:20:22 +01:00 |
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5f817af805
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Fix compilation with OCaml 4220e2cb9b
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2023-02-06 13:55:46 +01:00 |
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a1518175cb
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Added copper to cc-pcvdz
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2023-02-06 13:49:10 +01:00 |
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bdbcdf13f6
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Updated config files
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2023-02-06 13:47:37 +01:00 |
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d73347b7b4
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Help message in qp_set_frozen_core
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2023-02-06 13:45:27 +01:00 |
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78b0e5d68c
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RELEASE_NOTES.org
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2023-02-06 13:44:33 +01:00 |
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4220e2cb9b
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Update for ARM: Use OPAMPACK
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2023-02-06 13:43:09 +01:00 |
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ed5419390c
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Update for bats 1.7
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2023-02-06 13:42:20 +01:00 |
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28549bf042
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Clean MOs for TCSCF in qp_reset
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2023-02-06 13:39:16 +01:00 |
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10bbe1f06e
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Release notes
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2023-02-06 13:38:50 +01:00 |
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