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fe675fab92
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fixed the Input_ao_extra_basis.ml and beginning to work on extra_basis
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2024-12-16 19:01:31 +01:00 |
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eginer
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b17934d604
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merge
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2024-12-13 17:36:19 +01:00 |
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eginer
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3465065264
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added transform basis
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2024-12-13 17:35:24 +01:00 |
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eginer
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e4b9e4a901
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fitting ok
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2024-12-12 12:32:41 +01:00 |
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67d2301fde
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beginning the fit on 1s functions
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2024-12-11 14:30:42 +01:00 |
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eginer
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bb8ecd90e8
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all one-body potentials are OK
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2024-12-06 15:47:48 +01:00 |
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eginer
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7bce3135aa
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mixed one-e integrals work
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2024-12-06 15:05:47 +01:00 |
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eginer
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210179e8a0
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pot_ao_extra ints work
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2024-12-06 14:55:44 +01:00 |
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1931b80fc5
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Fixing trexio import
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2024-12-05 16:05:22 +01:00 |
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eginer
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0fdaa03d99
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added extra basis
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2024-12-04 15:58:59 +01:00 |
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16a7bdc4b0
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Update trexio
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2024-12-04 13:58:50 +01:00 |
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5dec303871
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Fix PySCF import
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2024-12-03 13:44:55 +01:00 |
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80e0aaec6b
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Introduced ao_two_e_integral_general
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2024-12-02 17:36:49 +01:00 |
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7a0194d576
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Fixed problems with trexio files coming from cp2k
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2024-11-27 14:19:53 +01:00 |
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c35278cddb
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Moved use_pw into ao_basis module, and ao_one_e_integrals_from_mo in mo_one_e_ints
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2024-11-26 16:55:57 +01:00 |
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eginer
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91be8820e6
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moved the use_pw in ao_one_e_ints
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2024-11-25 17:55:27 +01:00 |
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560406c1fd
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Removed print in trexio interface
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2024-11-25 15:11:22 +01:00 |
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25b175df2f
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Fix TREXIO import problems
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2024-11-25 15:08:13 +01:00 |
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eginer
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8f54963655
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moved ao_one_e_integrals_from_mo into mo_one_e_ints
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2024-11-20 18:26:27 +01:00 |
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eginer
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d505c26c79
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2024-11-20 18:10:09 +01:00 |
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eginer
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c0941c5d1d
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added print_n2_related_stuff.irp.f
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2024-11-06 18:12:40 +01:00 |
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869e45a7e5
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Fixed qp_import_trexio.py
continuous-integration/drone/push Build is failing
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2024-11-01 10:36:32 +01:00 |
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b68cc4ef9a
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qp_import_trexio.py
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2024-11-01 10:30:54 +01:00 |
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1d4dbad7e5
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Importing pseudo from trexio
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2024-10-31 15:13:02 +01:00 |
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AbdAmmar
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060f838718
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Merge pull request #355 from AbdAmmar/dev-stable
continuous-integration/drone/push Build is failing
Dev stable
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2024-10-21 18:18:00 +02:00 |
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AbdAmmar
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9071a64ce1
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rm deb code from HF module
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2024-10-21 18:16:09 +02:00 |
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AbdAmmar
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398ca5ceb7
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fixed bug in cpx polyn multip
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2024-10-21 18:14:23 +02:00 |
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AbdAmmar
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3589688254
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few opt in cgtos integrals
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2024-10-20 11:18:28 +02:00 |
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AbdAmmar
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a38bf1bcb2
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fixed bug in cpx overlap
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2024-10-19 23:20:37 +02:00 |
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AbdAmmar
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60c406a659
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opt in Fc_integral
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2024-10-19 23:12:30 +02:00 |
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AbdAmmar
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340ed7a240
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Merge pull request #354 from AbdAmmar/dev-stable
continuous-integration/drone/push Build is failing
Dev stable
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2024-10-18 20:05:46 +02:00 |
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AbdAmmar
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7dff773ab7
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Merge remote-tracking branch 'origin/dev-stable' into dev-stable
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2024-10-18 19:56:05 +02:00 |
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AbdAmmar
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769b2e4a35
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Merge pull request #44 from QuantumPackage/dev-stable
Dev stable
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2024-10-18 19:52:01 +02:00 |
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AbdAmmar
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f6728533f9
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fixed index-4 bug in use_pw
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2024-10-18 19:04:49 +02:00 |
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ed6e77d45e
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Fixed assert tooth width
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2024-10-18 16:59:08 +02:00 |
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38481ad2c0
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Fix mmap when qp set_file has not been called
continuous-integration/drone/push Build is failing
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2024-10-18 16:49:26 +02:00 |
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AbdAmmar
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45481ac08e
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fixed pw-centering-related bug in cGTOs kinetic integrals
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2024-10-18 13:42:51 +02:00 |
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d77f48b63c
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Removed hij_cache giving wrong PT2
continuous-integration/drone/push Build is failing
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2024-10-18 13:22:19 +02:00 |
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AbdAmmar
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4da6a2aea0
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fixed bug in cGTOS overlaps
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2024-10-18 09:50:39 +02:00 |
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fda1d77d9d
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fix mo_map_size
continuous-integration/drone/push Build is failing
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2024-10-17 19:29:47 +02:00 |
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AbdAmmar
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ff63afa797
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working on maney center problem in cgtos
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2024-10-17 19:14:22 +02:00 |
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AbdAmmar
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8669b46de1
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improv cpx erf calculation
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2024-10-17 00:25:02 +02:00 |
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AbdAmmar
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078163f900
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Merge pull request #43 from QuantumPackage/dev-stable
Dev stable
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2024-10-16 17:58:20 +02:00 |
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48b4a8d1e2
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Fixes #353: allows more than 2 TB machines
continuous-integration/drone/push Build is failing
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2024-10-16 15:05:32 +02:00 |
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ecd6471aae
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2024-10-16 14:57:17 +02:00 |
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6fed07bde6
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Add explicit dependence of psi_coef to psi_det for safety
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2024-10-16 14:57:07 +02:00 |
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Abdallah Ammar
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53564e88eb
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added primitive-normalizat of cGTOs
continuous-integration/drone/push Build is failing
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2024-10-15 18:32:01 +02:00 |
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Abdallah Ammar
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87ca169dcd
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2024-10-15 18:05:20 +02:00 |
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Abdallah Ammar
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de365195c3
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fixed conjg bug in cgtos integ
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2024-10-15 18:05:17 +02:00 |
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f847686387
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Merge branch 'master' into dev-stable
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2024-10-15 17:43:26 +02:00 |
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