eginer
25e7b33bae
cleaning in ao_one_e_ints
2025-04-16 12:21:12 +02:00
989fcb81b0
Symmetrize pseudo one_e integrals
2025-03-25 17:17:37 +01:00
976c5aeb5e
Add a few functions for spherical/cartesian arrays
2025-03-21 23:13:55 +01:00
9c1f811800
Fixed representations in spherical AOs
2025-03-20 12:14:31 +01:00
854b917735
Fixed guess
2025-03-19 17:15:26 +01:00
b5543cb37a
Introduced ao_sphe_num
2025-03-14 22:34:49 +01:00
8ae207b343
Implemented cartesian -> spherical AO conversion
2025-03-14 18:11:37 +01:00
d84edaad5f
Fix ao_sphe_overlap
2025-03-13 14:36:24 +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
eginer
b17934d604
merge
2024-12-13 17:36:19 +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
eginer
8f54963655
moved ao_one_e_integrals_from_mo into mo_one_e_ints
2024-11-20 18:26:27 +01:00
1d4dbad7e5
Importing pseudo from trexio
2024-10-31 15:13:02 +01:00
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
f6728533f9
fixed index-4 bug in use_pw
2024-10-18 19:04:49 +02:00
AbdAmmar
45481ac08e
fixed pw-centering-related bug in cGTOs kinetic integrals
2024-10-18 13:42:51 +02:00
AbdAmmar
4da6a2aea0
fixed bug in cGTOS overlaps
2024-10-18 09:50:39 +02:00
AbdAmmar
ff63afa797
working on maney center problem in cgtos
2024-10-17 19:14:22 +02:00
Abdallah Ammar
53564e88eb
added primitive-normalizat of cGTOs
continuous-integration/drone/push Build is failing
2024-10-15 18:32:01 +02:00
Abdallah Ammar
de365195c3
fixed conjg bug in cgtos integ
2024-10-15 18:05:17 +02:00
AbdAmmar
5f50525d36
added 2e-integ for general cGTOs
2024-10-14 23:52:17 +02:00
AbdAmmar
7aafe6c132
added Coulomb integ for general cGTOs
2024-10-14 19:11:43 +02:00
AbdAmmar
9407a6c7a9
added Kinetic integ for general cGTOs
2024-10-14 16:36:23 +02:00
AbdAmmar
fd51b73310
added Overlap for general cGTOs
2024-10-14 15:57:52 +02:00
AbdAmmar
6edaaef524
cosgtos -> cgtos
2024-10-14 13:36:09 +02:00
Abdallah Ammar
68ed788645
few optim in cplx Boys fct
continuous-integration/drone/push Build is failing
2024-10-09 10:49:31 +02:00
Abdallah Ammar
7f57051739
Fixed cplx Boys fct for real arguments
continuous-integration/drone/push Build is failing
2024-10-09 01:07:57 +02:00
88cffcb269
Force MOs to be on axes. Nice for atoms
continuous-integration/drone/push Build is failing
2024-04-05 17:51:48 +02:00
eginer
9d3743e530
added some providers and the first tutorial for plugins
2024-03-22 14:56:39 +01:00
c89946b847
Merge branch 'master' of github.com:QuantumPackage/qp2
2024-02-08 08:50:20 +01:00
b5b0cdb27a
README.md
2024-02-08 08:50:14 +01:00
676d5c3a73
Fixed missing variables in openmp block
continuous-integration/drone/push Build is failing
2023-10-15 14:01:49 +02:00
eginer
bb23d6a5b5
Fixed the pt_charges bug:
...
+ added the pt_charges integrals to the usual v_ne
+ added only the nuclei_pt_charge interaction to the usual nuclear_repulsion (and not the pt_charge_pt_charge interaction)
2023-06-12 13:36:01 +02:00
6971bf186c
Accelerated multiply_poly
2023-06-01 21:42:02 +02:00
77186e0560
Cleaned cosgtos
continuous-integration/drone/push Build is failing
2023-06-01 11:11:29 +02:00
Abdallah Ammar
3c161384cc
cos x GTOs integ added
2023-03-04 17:49:48 +01:00
Emmanuel Giner
2e82f6277c
Merge pull request #243 from QuantumPackage/dev-stable-pt-charges
...
continuous-integration/drone/push Build is failing
Dev stable pt charges
2023-02-07 13:53:38 +01:00
eginer
766fabf1d2
point charges work
2023-02-07 12:50:33 +01:00
eginer
4472a6d9be
non_h_ints compiles
2023-02-06 19:00:35 +01:00
a5fdccfb97
Portability
2021-11-17 00:47:36 +01:00
36f628c45c
Fix FPE in pseudo
2021-07-07 18:47:28 +02:00
ea92daeb45
Fix pseudos NaN
2021-07-06 15:02:47 +02:00
b636fbfee9
Merge pull request #164 from QuantumPackage/cleaning_dft
...
fixed 2 rdms
2021-06-11 16:31:05 +02:00
32e2afca90
Using Intel IPP for sorting
2021-05-31 01:49:34 +02:00
Emmanuel Giner
96b9884017
added some orbitals freezing in scf utils
2021-05-10 01:31:34 +02:00
1e3e94a33c
Removed dependency of AO1 on AO2
2021-02-09 12:02:14 +01:00
7c100a1a2d
Symmetry
2020-11-11 15:51:19 +01:00
Emmanuel Giner
25b99f1799
Merge pull request #140 from QuantumPackage/dev
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Dev
2020-11-08 18:29:38 +01:00
