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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-22 20:34:58 +01:00
Commit Graph

2491 Commits

Author SHA1 Message Date
eginer
b17934d604 merge 2024-12-13 17:36:19 +01:00
eginer
3465065264 added transform basis 2024-12-13 17:35:24 +01:00
eginer
e4b9e4a901 fitting ok 2024-12-12 12:32:41 +01:00
eginer
67d2301fde beginning the fit on 1s functions 2024-12-11 14:30:42 +01:00
eginer
bb8ecd90e8 all one-body potentials are OK 2024-12-06 15:47:48 +01:00
eginer
7bce3135aa mixed one-e integrals work 2024-12-06 15:05:47 +01:00
eginer
210179e8a0 pot_ao_extra ints work 2024-12-06 14:55:44 +01:00
1931b80fc5 Fixing trexio import 2024-12-05 16:05:22 +01:00
eginer
0fdaa03d99 added extra basis 2024-12-04 15:58:59 +01:00
16a7bdc4b0 Update trexio 2024-12-04 13:58:50 +01:00
5dec303871 Fix PySCF import 2024-12-03 13:44:55 +01:00
80e0aaec6b Introduced ao_two_e_integral_general 2024-12-02 17:36:49 +01:00
7a0194d576 Fixed problems with trexio files coming from cp2k 2024-11-27 14:19:53 +01:00
c35278cddb Moved use_pw into ao_basis module, and ao_one_e_integrals_from_mo in mo_one_e_ints 2024-11-26 16:55:57 +01:00
eginer
91be8820e6 moved the use_pw in ao_one_e_ints 2024-11-25 17:55:27 +01:00
560406c1fd Removed print in trexio interface 2024-11-25 15:11:22 +01:00
25b175df2f Fix TREXIO import problems 2024-11-25 15:08:13 +01:00
eginer
8f54963655 moved ao_one_e_integrals_from_mo into mo_one_e_ints 2024-11-20 18:26:27 +01:00
eginer
d505c26c79 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2024-11-20 18:10:09 +01:00
eginer
c0941c5d1d added print_n2_related_stuff.irp.f 2024-11-06 18:12:40 +01:00
869e45a7e5 Fixed qp_import_trexio.py 2024-11-01 10:36:32 +01:00
b68cc4ef9a qp_import_trexio.py 2024-11-01 10:30:54 +01:00
1d4dbad7e5 Importing pseudo from trexio 2024-10-31 15:13:02 +01:00
AbdAmmar
060f838718
Merge pull request #355 from AbdAmmar/dev-stable
Dev stable
2024-10-21 18:18:00 +02:00
AbdAmmar
9071a64ce1 rm deb code from HF module 2024-10-21 18:16:09 +02:00
AbdAmmar
398ca5ceb7 fixed bug in cpx polyn multip 2024-10-21 18:14:23 +02:00
AbdAmmar
3589688254 few opt in cgtos integrals 2024-10-20 11:18:28 +02:00
AbdAmmar
a38bf1bcb2 fixed bug in cpx overlap 2024-10-19 23:20:37 +02:00
AbdAmmar
60c406a659 opt in Fc_integral 2024-10-19 23:12:30 +02:00
AbdAmmar
340ed7a240
Merge pull request #354 from AbdAmmar/dev-stable
Dev stable
2024-10-18 20:05:46 +02:00
AbdAmmar
7dff773ab7 Merge remote-tracking branch 'origin/dev-stable' into dev-stable 2024-10-18 19:56:05 +02:00
AbdAmmar
769b2e4a35
Merge pull request #44 from QuantumPackage/dev-stable
Dev stable
2024-10-18 19:52:01 +02:00
AbdAmmar
f6728533f9 fixed index-4 bug in use_pw 2024-10-18 19:04:49 +02:00
ed6e77d45e Fixed assert tooth width 2024-10-18 16:59:08 +02:00
38481ad2c0 Fix mmap when qp set_file has not been called 2024-10-18 16:49:26 +02:00
AbdAmmar
45481ac08e fixed pw-centering-related bug in cGTOs kinetic integrals 2024-10-18 13:42:51 +02:00
d77f48b63c Removed hij_cache giving wrong PT2 2024-10-18 13:22:19 +02:00
AbdAmmar
4da6a2aea0 fixed bug in cGTOS overlaps 2024-10-18 09:50:39 +02:00
fda1d77d9d fix mo_map_size 2024-10-17 19:29:47 +02:00
AbdAmmar
ff63afa797 working on maney center problem in cgtos 2024-10-17 19:14:22 +02:00
AbdAmmar
8669b46de1 improv cpx erf calculation 2024-10-17 00:25:02 +02:00
AbdAmmar
078163f900
Merge pull request #43 from QuantumPackage/dev-stable
Dev stable
2024-10-16 17:58:20 +02:00
48b4a8d1e2 Fixes #353: allows more than 2 TB machines 2024-10-16 15:05:32 +02:00
ecd6471aae Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable 2024-10-16 14:57:17 +02:00
6fed07bde6 Add explicit dependence of psi_coef to psi_det for safety 2024-10-16 14:57:07 +02:00
Abdallah Ammar
53564e88eb added primitive-normalizat of cGTOs 2024-10-15 18:32:01 +02:00
Abdallah Ammar
87ca169dcd Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2024-10-15 18:05:20 +02:00
Abdallah Ammar
de365195c3 fixed conjg bug in cgtos integ 2024-10-15 18:05:17 +02:00
f847686387 Merge branch 'master' into dev-stable 2024-10-15 17:43:26 +02:00
f47c517c17
Merge pull request #351 from QuantumPackage/scemama-patch-1
Add singularity in readme
2024-10-15 17:42:35 +02:00