|
|
9ebbdbf49f
|
Merge pull request #238 from eginer/dev
continuous-integration/drone/push Build is failing
Bug correction !!
|
2023-01-30 08:54:43 +01:00 |
|
eginer
|
55750974cd
|
rm src/ao_one_e_ints/point_charges.irp.f
|
2023-01-27 18:15:32 +01:00 |
|
Emmanuel Giner
|
a6411cb42a
|
Merge pull request #4 from QuantumPackage/dev
Test merge dev
|
2023-01-27 18:14:08 +01:00 |
|
eginer
|
18d186228d
|
corrected cipsi_tc_bi_ortho/selection.irp.f with build_fock_tmp_tc
|
2023-01-27 18:04:22 +01:00 |
|
eginer
|
1240b324ce
|
corrected big bug introduced before in determinants/fock_diag.irp.f
|
2023-01-27 18:01:57 +01:00 |
|
|
|
7a92c7aedd
|
Merge branch 'eginer-dev' into dev
continuous-integration/drone/push Build is failing
|
2023-01-26 14:06:19 +01:00 |
|
|
|
045f527676
|
Merge branch 'dev' of github.com:eginer/qp2 into eginer-dev
|
2023-01-26 14:06:02 +01:00 |
|
|
|
95b546f039
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2023-01-26 14:01:11 +01:00 |
|
|
|
31e98690d6
|
Merge branch 'master' into dev
|
2023-01-26 12:46:08 +01:00 |
|
|
|
da344f6bcd
|
Fix documentation
continuous-integration/drone/push Build is passing
|
2023-01-26 12:46:01 +01:00 |
|
eginer
|
c0f60753c2
|
moved the point charges definition in nuclei and added the interaction between the charges and nuclei
|
2023-01-26 11:29:36 +01:00 |
|
eginer
|
af60a02919
|
it works with same left and right coefficients for 2 dets in WF
|
2023-01-24 13:49:04 +01:00 |
|
|
|
428828524f
|
Merge pull request #236 from Ydrnan/qp2_add
continuous-integration/drone/push Build is failing
fix warning
|
2023-01-23 19:11:17 +01:00 |
|
|
|
e1e9ae0941
|
fix warning
|
2023-01-23 19:04:33 +01:00 |
|
|
|
600ef80784
|
Merge pull request #235 from eginer/dev
continuous-integration/drone/push Build is failing
Optimisation HTC matrix elements
|
2023-01-23 16:21:37 +01:00 |
|
eginer
|
1e1db71df6
|
merge
|
2023-01-22 17:01:43 +01:00 |
|
eginer
|
20da577c4f
|
added new timing test
|
2023-01-22 17:00:55 +01:00 |
|
eginer
|
d07bbacd8c
|
minor modifs in test_tc_bi_ortho.irp.f
|
2023-01-21 12:21:31 +01:00 |
|
eginer
|
d0fecfa845
|
parallelized the two electron terms for opt doubles tc
|
2023-01-20 18:14:29 +01:00 |
|
eginer
|
a5ded6cd59
|
added providers for the totally symmetrized integrals
|
2023-01-20 17:30:08 +01:00 |
|
eginer
|
9eba8d692d
|
optimized all matrix elements with three body terms
|
2023-01-20 16:33:37 +01:00 |
|
eginer
|
ac2ebda9ce
|
beginning to work on double exc with optimization
|
2023-01-20 15:49:39 +01:00 |
|
eginer
|
f1137bc883
|
beginning to optimize the double excitations for TC
|
2023-01-20 14:57:21 +01:00 |
|
eginer
|
721e0963b9
|
working on TC Slater matrix elements
|
2023-01-20 11:31:28 +01:00 |
|
eginer
|
7a144bc1a2
|
renamed a file
|
2023-01-20 11:20:26 +01:00 |
|
eginer
|
0011aa2bc2
|
TC single excitations H matrix elements work with Fock matrix
|
2023-01-20 11:19:38 +01:00 |
|
eginer
|
f0178d09a2
|
diagonal matrix elements work with 3-e a la fock
|
2023-01-19 22:34:11 +01:00 |
|
eginer
|
4ee0802150
|
two body part up to single excitations work with fock
|
2023-01-19 19:29:26 +01:00 |
|
eginer
|
1651242fba
|
beginning to optimize the single excitations on tc
|
2023-01-19 18:45:43 +01:00 |
|
eginer
|
2e45413f44
|
added optimization for Slater_tc in two-e elements
|
2023-01-19 17:59:10 +01:00 |
|
|
|
de3b42551f
|
Merge pull request #234 from eginer/dev
continuous-integration/drone/push Build is failing
added the possibility of point charges in the Hamiltonian
|
2023-01-19 17:03:29 +01:00 |
|
eginer
|
ec05b8c329
|
added the keyword for point charges in ao_one_e_ints
|
2023-01-18 11:40:14 +01:00 |
|
eginer
|
8ea1b5c023
|
added the point charges
|
2023-01-18 11:36:15 +01:00 |
|
eginer
|
7eb14fc0f8
|
added point charges with the python script to write the point charges
|
2023-01-18 11:20:39 +01:00 |
|
|
|
a317506294
|
Merge pull request #233 from Ydrnan/qp2_add
continuous-integration/drone/push Build is failing
bugfix in restore_symmetry
|
2023-01-18 09:22:44 +01:00 |
|
|
|
66ce35f5db
|
bugfix in restore_symmetry
|
2023-01-18 09:05:16 +01:00 |
|
eginer
|
6d7c7ab335
|
Merge branch 'AbdAmmar-dev' into dev
|
2023-01-17 17:15:25 +01:00 |
|
eginer
|
f0c6c54072
|
merging with dev
|
2023-01-17 17:15:17 +01:00 |
|
eginer
|
7dc17fd2d3
|
trying to have coherent thresholds in cycle for TC ints
|
2023-01-17 16:33:40 +01:00 |
|
|
|
d2f234afb5
|
Merge pull request #232 from Ydrnan/qp2_add
continuous-integration/drone/push Build is failing
avoid uninitialized phase in get_excitation
|
2023-01-17 13:50:44 +01:00 |
|
|
|
e953cf4415
|
avoid uninitialized phase in get_excitation
|
2023-01-17 13:40:59 +01:00 |
|
|
|
b101fd398d
|
Removed collapse
|
2023-01-17 13:38:50 +01:00 |
|
|
|
2f937cbca4
|
Use Yann's restore_symmetry
|
2023-01-17 13:07:50 +01:00 |
|
|
|
c41bef4a8e
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2023-01-17 10:20:37 +01:00 |
|
|
|
5e508c44e7
|
Merge pull request #231 from Ydrnan/qp2_add
fast restore symmetry
|
2023-01-17 10:20:18 +01:00 |
|
|
|
58c13e903c
|
Merge branch 'dev' of https://github.com/quantumpackage/qp2 into dev
|
2023-01-17 11:13:40 +02:00 |
|
|
|
3d15420fb9
|
Configuration for LUMI
|
2023-01-17 11:12:54 +02:00 |
|
|
|
cbf6eeb2ed
|
Merge pull request #230 from AbdAmmar/dev
clean fork with + TC stuffs
|
2023-01-17 10:11:27 +01:00 |
|
|
|
17add36bda
|
remove error, replace symmetry condition
|
2023-01-17 09:49:14 +01:00 |
|
|
|
0f9b2dbfe4
|
fast restore symmetry
|
2023-01-17 01:54:58 +01:00 |
|
