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 |
|
|
|
233297b95e
|
Add singularity in readme
|
2024-10-15 17:42:20 +02:00 |
|
AbdAmmar
|
067faae6ab
|
Update README.rst in ao_basis
|
2024-10-15 01:09:49 +02:00 |
|
AbdAmmar
|
b6a3dc1e29
|
Merge pull request #42 from QuantumPackage/dev-stable
Dev stable
|
2024-10-15 00:30:22 +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
|
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 |
|
AbdAmmar
|
cd3c0cb1a9
|
improv cpx erf
|
2024-10-13 01:33:24 +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
|
2024-10-11 15:43:11 +02:00 |
|
|
|
1772a78f95
|
Removed do_direct_integrals in ezfio
|
2024-10-11 15:36:08 +02:00 |
|
AbdAmmar
|
ac171d49f6
|
saving on lcpq-cluster
|
2024-10-09 11:18:37 +02:00 |
|
AbdAmmar
|
2b6ca938c8
|
Merge pull request #41 from QuantumPackage/dev-stable
Dev stable
|
2024-10-09 10:54:10 +02:00 |
|
Abdallah Ammar
|
68ed788645
|
few optim in cplx Boys fct
|
2024-10-09 10:49:31 +02:00 |
|
Abdallah Ammar
|
7f57051739
|
Fixed cplx Boys fct for real arguments
|
2024-10-09 01:07:57 +02:00 |
|
Abdallah Ammar
|
1f1321c962
|
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
|
2024-10-06 13:22:11 +02:00 |
|
Abdallah Ammar
|
5528968287
|
Qmckl TC JAstrow: jast -> j2e
|
2024-10-06 13:21:53 +02:00 |
|
Abdallah Ammar
|
c077dcbb0f
|
Qmckl TC JAstrow: jast -> j2e
|
2024-10-06 13:13:56 +02:00 |
|
|
|
869b2b5ac1
|
Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
|
2024-10-05 00:03:26 +02:00 |
|
|
|
b3930d977a
|
Improvements to read cholesky integrals from a trexio file
|
2024-10-04 21:52:05 +02:00 |
|
|
|
a894986631
|
abort if cc_update_method is unknown
|
2024-09-28 12:01:53 +02:00 |
|
|
|
14a970a819
|
fix ccsd allocation by properly doing the i32 to i64 conversion
|
2024-09-28 12:00:25 +02:00 |
|
|
|
13ae95fac5
|
Less prints in truncate_wf
|
2024-09-27 16:25:10 +02:00 |
|
|
|
44bfee0c6b
|
Restored print_energy
|
2024-09-27 16:14:45 +02:00 |
|
|
|
682c408ae9
|
Set restore_symmetry and nullify to 10^-15
|
2024-09-27 16:07:25 +02:00 |
|
|
|
cd65662fe2
|
Fix 1 -> 1.d0 in CCSD DIIS
|
2024-09-27 15:39:01 +02:00 |
|
|
|
efcd7420ba
|
Precision in HF energy
|
2024-09-27 15:38:14 +02:00 |
|
