|
|
5cc828c03f
|
Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
|
2025-01-27 13:30:53 +01:00 |
|
|
|
d102c0f54f
|
Fix Cholesky H2O 6-31G
|
2025-01-27 13:29:42 +01:00 |
|
|
|
0c6d513bbf
|
Implemented single precision for cholesky mo
|
2025-01-24 19:07:16 +01:00 |
|
eginer
|
b17934d604
|
merge
|
2024-12-13 17:36:19 +01:00 |
|
|
|
80e0aaec6b
|
Introduced ao_two_e_integral_general
|
2024-12-02 17:36:49 +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 |
|
|
|
25b175df2f
|
Fix TREXIO import problems
|
2024-11-25 15:08:13 +01:00 |
|
AbdAmmar
|
398ca5ceb7
|
fixed bug in cpx polyn multip
|
2024-10-21 18:14:23 +02:00 |
|
AbdAmmar
|
f6728533f9
|
fixed index-4 bug in use_pw
|
2024-10-18 19:04:49 +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
|
600326e975
|
Merge branch 'dev-stable' into dev-stable
|
2024-10-15 00:30:08 +02:00 |
|
AbdAmmar
|
5f50525d36
|
added 2e-integ for general cGTOs
|
2024-10-14 23:52:17 +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 |
|
AbdAmmar
|
23a242052d
|
few opt in cGTOs
|
2024-10-12 16:44:41 +02:00 |
|
|
|
b7e0ae621a
|
Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
continuous-integration/drone/push Build is failing
|
2024-10-11 15:43:11 +02:00 |
|
|
|
1772a78f95
|
Removed do_direct_integrals in ezfio
|
2024-10-11 15:36:08 +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 |
|
|
|
b3930d977a
|
Improvements to read cholesky integrals from a trexio file
|
2024-10-04 21:52:05 +02:00 |
|
|
|
db29e0048a
|
Working on compute_singles
|
2024-09-26 16:21:04 +02:00 |
|
|
|
4c4c65581a
|
Improve mmap interface
|
2024-09-25 11:11:55 +02:00 |
|
eginer
|
316d81e8cf
|
fixed termination bug in cholesky for small basis
|
2024-09-09 11:49:19 +02:00 |
|
|
|
edf3a27534
|
rank_max
continuous-integration/drone/push Build is failing
|
2024-07-29 16:15:48 +02:00 |
|
eginer
|
31028f8979
|
fixed some weird dependencies in TC, introduced an AO cholesky 2e function
|
2024-07-16 17:44:48 +02:00 |
|
|
|
cc09f8c61a
|
Minor changes in Cholesky
|
2024-07-03 14:52:20 +02:00 |
|
|
|
42746e17ef
|
Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
|
2024-06-20 17:27:24 +02:00 |
|
|
|
b6b169c1cd
|
Updated documentation
|
2024-06-20 17:27:21 +02:00 |
|
|
|
4b578d9849
|
mmap is now shared in cholesky
continuous-integration/drone/push Build is failing
|
2024-06-20 13:43:46 +02:00 |
|
|
|
f671c669f8
|
Use less memory in Cholesky
continuous-integration/drone/push Build is failing
|
2024-06-17 18:13:45 +02:00 |
|
|
|
e876f635d6
|
Asyc Fortran I/O
|
2024-06-14 16:26:23 +02:00 |
|
|
|
d89682cb7e
|
Improved disk access in Cholesky
continuous-integration/drone/push Build is failing
|
2024-06-13 18:03:31 +02:00 |
|
|
|
1b8e680c59
|
Merge branch 'dev-stable' into cholesky
|
2024-06-07 16:11:20 +02:00 |
|
|
|
e55390c70c
|
Type error in cholesky
|
2024-06-07 16:11:10 +02:00 |
|
|
|
f58df5e816
|
Added do_mo_cholesky
|
2024-06-07 16:09:53 +02:00 |
|
|
|
6ae162b6c9
|
Disk-based cholesky OK
|
2024-06-07 14:33:13 +02:00 |
|
|
|
2241096a64
|
Trying to improve mmap performance
|
2024-06-06 13:53:30 +02:00 |
|
|
|
36a2f0b46f
|
Fixed cholesky
continuous-integration/drone/push Build is failing
|
2024-06-05 03:16:55 +02:00 |
|
|
|
19286bede4
|
Initialization
|
2024-06-05 02:51:12 +02:00 |
|
|
|
b9f041e5e5
|
More I/O in Cholesky
|
2024-06-05 02:28:06 +02:00 |
|
|
|
c95a0b2d87
|
Disk-based cholesky
|
2024-06-04 19:10:29 +02:00 |
|
eginer
|
1b48f30c27
|
merged
continuous-integration/drone/push Build is failing
|
2024-06-02 19:18:19 +02:00 |
|
eginer
|
ff59e9efcc
|
added print in src/ao_two_e_ints/cholesky.irp.f
|
2024-06-02 19:16:56 +02:00 |
|
|
|
38d386d36c
|
Debug cholesky
|
2024-06-02 19:03:05 +02:00 |
|
|
|
b743201efe
|
Use integer*8 in cholesky
|
2024-05-31 21:46:04 +02:00 |
|
|
|
0a3d462510
|
Clean up openmp in cholesky
|
2024-05-31 20:30:48 +02:00 |
|
|
|
0dca6cfde4
|
block size in cholesky
continuous-integration/drone/push Build is failing
|
2024-05-31 20:20:04 +02:00 |
|
