|
|
88c49a03ce
|
Fixed qp_import_trexio.py
|
2024-12-18 17:01:31 +01:00 |
|
|
|
31ddd20bf9
|
Finally fixed completion of qp set_file
|
2024-12-18 11:21:37 +01:00 |
|
|
|
a61f6291da
|
Removed dupicate provider
|
2024-12-17 10:47:31 +01:00 |
|
eginer
|
b3f481b11a
|
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
|
2024-12-16 19:01:42 +01:00 |
|
eginer
|
fe675fab92
|
fixed the Input_ao_extra_basis.ml and beginning to work on extra_basis
|
2024-12-16 19:01:31 +01:00 |
|
|
|
f6661b64c3
|
Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
|
2024-12-16 17:13:44 +01:00 |
|
|
|
5421126fc1
|
Fixed NAO import TREXIO
|
2024-12-16 17:13:32 +01:00 |
|
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
continuous-integration/drone/push Build is failing
|
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
continuous-integration/drone/push Build is failing
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
continuous-integration/drone/push Build is failing
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
continuous-integration/drone/push Build is failing
|
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
continuous-integration/drone/push Build is failing
|
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
continuous-integration/drone/push Build is failing
|
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
continuous-integration/drone/push Build is failing
|
2024-10-16 15:05:32 +02:00 |
|
