eginer
|
ff9a57c978
|
added some stuffs for TC-CASSCF
|
2023-09-01 11:35:28 +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 |
|
|
|
c1704e7841
|
Merge branch 'dev-stable' of github.com:quantumpackage/qp2 into dev-stable
continuous-integration/drone/push Build is failing
|
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
continuous-integration/drone/push Build is failing
|
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 |
|
eginer
|
30c238656f
|
Gradient for inactive-->virtual work
|
2023-08-21 10:06:58 +02:00 |
|
|
|
e2416a2d68
|
Fix openMP compilation in CCSD
continuous-integration/drone/push Build is failing
|
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
continuous-integration/drone/push Build is failing
|
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
continuous-integration/drone/push Build is failing
|
2023-08-10 08:38:19 +02:00 |
|
|
|
2e458e93ba
|
Fixing CI
continuous-integration/drone/push Build is failing
|
2023-08-10 08:38:05 +02:00 |
|
eginer
|
1a2632c280
|
added condition in lccsd
continuous-integration/drone/push Build is failing
|
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
continuous-integration/drone/push Build is failing
|
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
continuous-integration/drone/push Build is failing
|
2023-08-05 01:47:48 +02:00 |
|
|
|
03b6ce807a
|
Merge pull request #304 from Ydrnan/dev-fix
continuous-integration/drone/push Build is failing
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
continuous-integration/drone/push Build is failing
|
2023-07-16 20:04:17 +02:00 |
|
|
|
b102cc816a
|
ARM perf library in parallel
|
2023-07-15 18:44:47 +02:00 |
|
|
|
4ad7765127
|
Minor changes
continuous-integration/drone/push Build is failing
|
2023-07-12 18:56:13 +02:00 |
|
|
|
fba2fefb19
|
Moved loop
|
2023-07-12 18:33:18 +02:00 |
|
|
|
d4574f24d9
|
Reduced memory in CCSD
|
2023-07-12 12:34:48 +02:00 |
|
|
|
0aed20f53a
|
Fixed previous commit
|
2023-07-12 12:04:42 +02:00 |
|
|
|
3c89e9d88d
|
Fixed qp set_file
|
2023-07-12 11:50:34 +02:00 |
|
|
|
1e390d8357
|
Reduce memory
|
2023-07-11 23:50:31 +02:00 |
|
|
|
349f956e1c
|
Super fast cholesky
|
2023-07-11 22:33:43 +02:00 |
|
|
|
9e833cc476
|
Improve memory control
|
2023-07-11 22:17:40 +02:00 |
|
|
|
8c65e01eed
|
I/O in Cholesky
continuous-integration/drone/push Build is failing
|
2023-07-11 17:31:58 +02:00 |
|
|
|
64ee4eab75
|
Removed all vvv in CCSD
|
2023-07-11 15:13:01 +02:00 |
|
eginer
|
b3b080929b
|
fixed stupid bug in TC 1-RDM and one-e gradient: o-v, o-a are ok
|
2023-07-11 01:56:28 +02:00 |
|
|
|
d8fa7f03b0
|
Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
|
2023-07-10 23:38:33 +02:00 |
|
|
|
326dbe7740
|
Removed vvov
continuous-integration/drone/push Build is failing
|
2023-07-10 23:32:43 +02:00 |
|
|
|
b4a2e9bd76
|
Fixed cholesky for tiny thresholds
|
2023-07-10 23:32:05 +02:00 |
|
eginer
|
8729a7ca45
|
inactive --> virtual one-e term gradient ok
|
2023-07-10 23:24:12 +02:00 |
|
|
|
44956060e7
|
Removed vvv arrays
|
2023-07-10 22:50:15 +02:00 |
|
eginer
|
2d383d09c6
|
routine htilde_mu_mat_opt_bi_ortho works
|
2023-07-10 18:56:01 +02:00 |
|
|
|
9ce6eb78c8
|
Cholesky in CCSD
|
2023-07-10 13:30:51 +02:00 |
|
eginer
|
8c4a7226cd
|
minor changes
|
2023-07-10 11:32:06 +02:00 |
|
|
|
96c5734ed0
|
Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
|
2023-07-10 08:24:20 +02:00 |
|
