eginer
|
a9a91f5a9f
|
modified fit_1s_basis.irp.f
|
2025-03-11 23:51:57 +01:00 |
|
eginer
|
8770bf2bf3
|
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
|
2025-03-11 18:37:12 +01:00 |
|
eginer
|
3552856ca7
|
working on extra_basis_int
|
2025-03-11 18:37:00 +01:00 |
|
|
|
61ddf14ab9
|
Added average mu(r) with rho^2
|
2025-02-28 18:04:16 +01:00 |
|
|
|
bf7734deb1
|
Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
|
2025-02-28 11:42:23 +01:00 |
|
|
|
de26e8494e
|
Added do_mo_cholesky keyword
|
2025-02-28 11:39:43 +01:00 |
|
|
|
db48267259
|
1/sqrt(2) in basis correction proj
|
2025-02-27 13:07:59 +01:00 |
|
|
|
7773fcaab6
|
Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
|
2025-02-26 15:26:32 +01:00 |
|
|
|
1d5f2f3735
|
Optim in 2RDM
|
2025-02-26 15:26:22 +01:00 |
|
|
|
2655f99622
|
Accelerated 2rdm
|
2025-02-26 15:14:51 +01:00 |
|
|
|
62c13860ba
|
update two_rdm_routines
|
2025-02-26 14:42:39 +01:00 |
|
|
|
ed1253f629
|
Sort indices for faster access in RDM
|
2025-02-25 18:09:57 +01:00 |
|
|
|
cbad838a34
|
increase hard coded max rank of cholesky for ao_two_e_int
|
2025-02-25 16:06:01 +01:00 |
|
|
|
d20ac13c4f
|
Added del orbs in reorder_casscf
|
2025-02-18 11:55:25 +01:00 |
|
|
|
ed47408948
|
Forgot EZFIO.cfg in ezfio_files
|
2025-02-14 11:26:06 +01:00 |
|
|
|
9a840aee7f
|
Merge branch 'dev-stable' into trexio-convention
|
2025-02-14 11:18:51 +01:00 |
|
|
|
bce68e7461
|
Simplified hij_cache in pt2
|
2025-02-13 16:06:05 +01:00 |
|
|
|
96e2783d1e
|
Add possibility of single precision cholesky vectors
|
2025-02-13 15:05:27 +01:00 |
|
|
|
70ad9f31b3
|
Accelerated PT2-cholesky with dgemm
|
2025-02-13 11:58:46 +01:00 |
|
|
|
eb6e1d4339
|
Introduced qp_bug.irp.f
|
2025-02-13 10:47:48 +01:00 |
|
|
|
69b58f3680
|
Merge branch 'dev-stable' into trexio-convention
|
2025-02-12 13:28:03 +01:00 |
|
|
|
74d56370e8
|
Added 1 to unsigned shift to avoid zero index
|
2025-02-12 12:02:04 +01:00 |
|
|
|
9d2a2ee754
|
Introducing trexion convention
|
2025-02-12 12:01:04 +01:00 |
|
|
|
e38ecc0a49
|
Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
|
2025-02-12 12:00:28 +01:00 |
|
|
|
fe9ea75ae7
|
Added Spd module in OCaml
|
2025-02-11 19:02:00 +01:00 |
|
|
|
ecfcd1c0dd
|
Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
|
2025-02-11 10:55:28 +01:00 |
|
eginer
|
fcf8898214
|
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
|
2025-02-07 18:38:58 +01:00 |
|
eginer
|
25e98da2d6
|
added mo_in_r on extra grid
|
2025-02-07 18:38:52 +01:00 |
|
|
|
4ecb15a727
|
Trying to fix Davidson in CASSCF
|
2025-02-06 19:17:43 +01:00 |
|
|
|
8975617bf2
|
Dgemmized hessmat_taub
|
2025-02-06 16:03:37 +01:00 |
|
|
|
410ed1d562
|
Fast 4idx in CASSCF
|
2025-02-06 14:18:02 +01:00 |
|
|
|
077f32836b
|
DGEMV in mcscf_fock
|
2025-02-06 12:52:33 +01:00 |
|
|
|
4792e86e4d
|
DGEMM in mcscf_fock
|
2025-02-06 12:32:07 +01:00 |
|
|
|
8c7184fb77
|
Speed up cache in integrals
|
2025-02-06 11:50:11 +01:00 |
|
|
|
6b597c5cee
|
Optimization in CASSCF
|
2025-02-06 11:49:42 +01:00 |
|
|
|
243ee0ed14
|
Introduced GPU arrays
|
2025-02-05 13:59:37 +01:00 |
|
|
|
3d46cde2e4
|
Cleaning ccsd_spin
|
2025-02-05 13:35:38 +01:00 |
|
|
|
e3e874879f
|
Introduced Cholesky in gen_spin_space
|
2025-02-04 19:17:33 +01:00 |
|
|
|
0647a9db5f
|
Starting optimization of open-shell ccsd
|
2025-02-04 14:49:39 +01:00 |
|
|
|
dc75f49500
|
Added selected MRCI module
|
2025-02-03 15:54:10 +01:00 |
|
|
|
4b9939e738
|
Fix qp_exc_energy.py:195: DeprecationWarning: Conversion of an array with ndim > 0 to a scalar is deprecated
|
2025-02-03 13:41:46 +01:00 |
|
|
|
c285aaca49
|
Stabilize PT2 when expected accuracy is low
|
2025-01-31 17:14:49 +01:00 |
|
|
|
e1523c4929
|
Removed irrelevent dependency on cholesky
|
2025-01-31 11:40:49 +01:00 |
|
|
|
7d46b5ce34
|
Removed ZeroMQ from AO integrals calculation
|
2025-01-27 16:49:43 +01:00 |
|
|
|
d01e24c302
|
Fixed Pointer argument 'map' is not associated
|
2025-01-27 16:22:31 +01:00 |
|
|
|
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 |
|
|
|
fb88b29614
|
Merge pull request #364 from QuantumPackage/Ydrnan-patch-1
Fix deallocation pt2_serialized
|
2025-01-25 01:38:29 +01:00 |
|
Yann Damour
|
5a591f5240
|
Fix segfault in scf
|
2025-01-24 20:13:32 +01:00 |
|
Yann Damour
|
11b6525996
|
Fix deallocation pt2_serialized
|
2025-01-24 19:08:38 +01:00 |
|
