AbdAmmar
|
8739c26509
|
OPTIMZATIONS IN 4-ind integ
|
2023-09-06 21:03:22 +02:00 |
|
AbdAmmar
|
7076fcd202
|
normal order V2 FROZEN CORE
|
2023-09-06 19:52:53 +02:00 |
|
AbdAmmar
|
1f56b5d0f4
|
num integ grad & grad squared
|
2023-09-05 11:52:08 +02:00 |
|
AbdAmmar
|
38f8b96d41
|
numerical integrals: 1 shot --> blocks over r2
|
2023-09-04 22:27:18 +02:00 |
|
AbdAmmar
|
63f6404f8e
|
added OPENMP on 1/r12
|
2023-09-02 18:11:05 +02:00 |
|
AbdAmmar
|
90ff4af1a0
|
fock(3e) DGEMM
|
2023-09-02 17:17:55 +02:00 |
|
Abdallah Ammar
|
7d04a650b7
|
CS & OS of alpha & beta
|
2023-09-02 16:47:24 +02:00 |
|
eginer
|
2ff59e6869
|
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
|
2023-09-01 11:35:54 +02:00 |
|
eginer
|
ff9a57c978
|
added some stuffs for TC-CASSCF
|
2023-09-01 11:35:28 +02:00 |
|
Abdallah Ammar
|
8f0f4d3135
|
alpha part: full OS
|
2023-09-01 10:25:12 +02:00 |
|
Abdallah Ammar
|
e0a11ad21d
|
alpha part: 1st and 2nd terms of OS
|
2023-09-01 09:34:54 +02:00 |
|
Abdallah Ammar
|
024d9019bb
|
F(3e) CS optim
|
2023-08-31 17:45:12 +02:00 |
|
Abdallah Ammar
|
5ca864b7b0
|
DGEMM for fock_3e_uhf_mo_cs: OK
|
2023-08-30 18:49:09 +02:00 |
|
|
|
2fe164af04
|
Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
|
2023-08-30 15:21:32 +02:00 |
|
|
|
7670941650
|
sleep
|
2023-08-30 15:21:21 +02:00 |
|
Abdallah Ammar
|
53041958a6
|
opt in v_ij_u_cst_mu_j1b_an: tested
|
2023-08-29 19:21:54 +02:00 |
|
Abdallah Ammar
|
8f6df34283
|
minor modif
|
2023-08-29 14:26:07 +02:00 |
|
|
|
bb80a3c2a2
|
Minor fix in trexio import
|
2023-08-25 09:37:05 +02:00 |
|
|
|
a398fb332b
|
Merge branch 'dev-stable' of github.com:quantumpackage/qp2 into dev-stable
|
2023-08-22 16:00:40 +02:00 |
|
eginer
|
b325eb66a5
|
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
|
2023-08-22 13:56:31 +02:00 |
|
eginer
|
50f2fb0bfa
|
all gradients are OK !
|
2023-08-22 13:48:01 +02:00 |
|
|
|
c0b221f647
|
Change defaults in mo_optimization
|
2023-08-22 11:27:36 +02:00 |
|
|
|
c1704e7841
|
Merge branch 'dev-stable' of github.com:quantumpackage/qp2 into dev-stable
|
2023-08-22 10:58:18 +02:00 |
|
|
|
7afc7e5fa4
|
OpenMP in MO optimization
|
2023-08-22 10:49:59 +02:00 |
|
eginer
|
99d856570a
|
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
|
2023-08-21 17:29:17 +02:00 |
|
eginer
|
b2fa6b0b9c
|
inactive --> active gradient are OK for real !
|
2023-08-21 17:28:56 +02:00 |
|
|
|
f9fdd1effd
|
python -> python3
|
2023-08-21 14:54:41 +02:00 |
|
eginer
|
30c238656f
|
Gradient for inactive-->virtual work
|
2023-08-21 10:06:58 +02:00 |
|
|
|
e2416a2d68
|
Fix openMP compilation in CCSD
|
2023-08-21 10:05:48 +02:00 |
|
|
|
2201733dbe
|
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
|
2023-08-21 09:56:09 +02:00 |
|
|
|
a4d7648bb0
|
Fix segfault in cholesky due to array syntax
|
2023-08-21 09:56:07 +02:00 |
|
eginer
|
6b56e213d8
|
right two-body inactive-virtual gradients implemented
|
2023-08-17 18:17:46 +02:00 |
|
eginer
|
0ffaf820a2
|
tc two rdm works for O CISD in biorthonormal basis
|
2023-08-16 18:10:00 +02:00 |
|
eginer
|
251a71ce23
|
erge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
|
2023-08-16 14:06:40 +02:00 |
|
eginer
|
5dc4fb2928
|
naive two rdm in tc works for He in cisd and bi ortho orbitals
|
2023-08-16 14:06:29 +02:00 |
|
eginer
|
a15055e964
|
optimization of one-body TC-CASSCF gradients
|
2023-08-10 17:26:33 +02:00 |
|
eginer
|
cc20c97eda
|
all the one-body gradients are correct for TC-CASSCF
|
2023-08-10 17:07:40 +02:00 |
|
eginer
|
ee2c470054
|
clarified the TC-CASSCF gradients
|
2023-08-10 15:58:31 +02:00 |
|
|
|
f91d776806
|
Merge turpan:qp2 into dev-stable
|
2023-08-10 08:38:19 +02:00 |
|
|
|
2e458e93ba
|
Fixing CI
|
2023-08-10 08:38:05 +02:00 |
|
eginer
|
1a2632c280
|
added condition in lccsd
|
2023-08-09 16:59:47 +02:00 |
|
eginer
|
0440def363
|
added lccsd
|
2023-08-09 16:23:09 +02:00 |
|
eginer
|
9eba86fea0
|
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
|
2023-08-07 17:41:40 +02:00 |
|
eginer
|
c945e027c0
|
fixed a bug in psi_selectors_coef
|
2023-08-07 16:56:10 +02:00 |
|
eginer
|
c6b50d5f50
|
found a bug in left-right coefficients in perturbation
|
2023-08-07 16:39:53 +02:00 |
|
|
|
cc7b97c09b
|
Cleaning in C
|
2023-08-05 01:47:48 +02:00 |
|
|
|
03b6ce807a
|
Merge pull request #304 from Ydrnan/dev-fix
fix bug restore_symmetry
|
2023-07-20 14:26:37 +02:00 |
|
|
|
bd570b19c1
|
fix bug restore_symmetry
|
2023-07-17 17:05:48 +02:00 |
|
|
|
467f756379
|
Optimized A1 in CCSD
|
2023-07-16 20:04:17 +02:00 |
|
|
|
b102cc816a
|
ARM perf library in parallel
|
2023-07-15 18:44:47 +02:00 |
|
