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qp2
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1,375 Commits 32 Branches 18 Tags 74 MiB
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1375 Commits

Author SHA1 Message Date
Anthony Scemama 8a08cfc33b Saving MOs in TREXIO format
continuous-integration/drone/push Build is failing Details
2022-07-01 12:40:36 +02:00
Anthony Scemama 6fd5cd08b6 Added trexio installation in configure 2022-07-01 11:16:46 +02:00
Anthony Scemama 069d673e0a Merge branch 'master' into dev
continuous-integration/drone/push Build is failing Details
2022-07-01 11:01:10 +02:00
Anthony Scemama d2c40fc1cb Update test values 2022-07-01 11:00:04 +02:00
Anthony Scemama a6ffaa7da1 Update test values 2022-07-01 11:00:04 +02:00
Anthony Scemama 099a11f2e8 Merge branch 'master' into dev 2022-07-01 10:58:45 +02:00
Anthony Scemama 0e6ebdc5a2 Better handling of normf=1
continuous-integration/drone/push Build is failing Details
2022-06-29 15:43:35 +02:00
Anthony Scemama b1c91c205b Better handling of normf=1 2022-06-29 15:38:03 +02:00
Anthony Scemama f629fc993e Fix normf=1 problem with gamess conversion 2022-06-29 15:25:19 +02:00
Anthony Scemama 0407def678 dummy args in ocaml 2022-06-22 23:19:18 +02:00
Anthony Scemama f1a9a22399 Improved truncate_wf 2022-06-18 15:54:59 +02:00
Anthony Scemama a0949cba45 Better error handling on ocaml
continuous-integration/drone/push Build is failing Details
2022-06-18 12:09:38 +02:00
Anthony Scemama bd719b72af
Update README.md
continuous-integration/drone/push Build is failing Details 
New logo and European funding in readme
 2022-06-16 17:15:28 +02:00
Anthony Scemama d11b7365cb Update itermax with CSF
continuous-integration/drone/push Build is failing Details
2022-06-14 18:15:53 +02:00
Anthony Scemama f093592124 Update guess in CISD 2022-06-14 18:10:32 +02:00
Anthony Scemama cc7943f393 Update qp2-dependencies 2022-06-14 16:19:14 +02:00
Anthony Scemama 31572fddc3 Prepared CFG H.Psi for Vijay
continuous-integration/drone/push Build is failing Details
2022-06-10 14:28:55 +02:00
Anthony Scemama bc8a41fc6b
Merge pull request #208 from v1j4y/csf_openshell 
CSF-CI Open-Shell debugging
 2022-06-10 13:46:11 +02:00
Anthony Scemama 389db7b4cb Fixed max memory detection 2022-06-10 12:11:08 +02:00
Anthony Scemama cea413b00a 3-point extrapolation in tests
continuous-integration/drone/push Build is failing Details
2022-06-08 17:57:15 +02:00
Anthony Scemama 6861cea2ac Compiles with OCaml 4.13.1 2022-06-08 11:08:53 +02:00
Anthony Scemama 60c0f6216a Update tests
continuous-integration/drone/push Build is failing Details
2022-06-08 07:48:58 +02:00
v1j4y e06ab2fd05 Open-Shell CSF: Fix bug in convertCSFtoDetBasis. 2022-06-06 15:23:25 +02:00
v1j4y 9b8ee6dd2d Open-Shell CSF: Fix bug in build csftree. 2022-06-06 14:08:34 +02:00
v1j4y 4ccaa8f695 Open-Shell CSF: Fix bug in getbftodetfunction. 2022-06-06 13:41:29 +02:00
Anthony Scemama 727815751c DGEMM four-index transformation
continuous-integration/drone/push Build is failing Details
2022-05-25 19:35:53 +02:00
Anthony Scemama a52a084f58 Revert "Replaces psi_det_size by N_det"
continuous-integration/drone/push Build is failing Details 
This reverts commit 6224e449ca.
 2022-05-25 13:35:45 +02:00
Anthony Scemama 28ff9d0ed9
Merge pull request #207 from Ydrnan/qp2_dev
continuous-integration/drone/push Build is failing Details 
au to Debye , update cisd
 2022-05-23 15:26:32 +02:00
Yann Damour ec39cad837 cisd(q) only if n_elec >= 4 2022-05-19 11:12:39 +02:00
Yann Damour 7a67d69c0a au to Debye 2022-05-19 11:12:20 +02:00
Anthony Scemama 1f03a89321
Merge pull request #206 from Ydrnan/qp2_dev
continuous-integration/drone/push Build is failing Details 
update au to eV
 2022-05-19 10:54:19 +02:00
Yann Damour f4512851bf provder for Ha to eV 2022-05-19 10:42:29 +02:00
Yann Damour 62dbf11942 update au to eV 2022-05-19 10:28:05 +02:00
Anthony Scemama eda7ea7440 Removed docker files
continuous-integration/drone/push Build is failing Details
2022-05-16 13:48:23 +02:00
Anthony Scemama 35627a6c22
Merge pull request #205 from Ydrnan/qp2_dev
continuous-integration/drone/push Build is failing Details 
fix bug save_wavefunction_general
 2022-05-13 19:10:49 +02:00
Yann Damour 29c0dc2e2f fix bug save_wavefunction_general 2022-05-13 18:50:54 +02:00
Anthony Scemama 5c26322e86
Merge pull request #204 from Ydrnan/qp2_dev 
duplication of N_det in OMP section
 2022-05-13 18:17:47 +02:00
Yann Damour 135082dd7d duplication if N_det in OMP section 2022-05-13 18:07:40 +02:00
Anthony Scemama 774a1309ae Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
continuous-integration/drone/push Build is failing Details
2022-05-13 10:17:28 +02:00
Anthony Scemama c5d623feb6 Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev 2022-05-13 10:17:18 +02:00
Anthony Scemama 1f81de5bd4 Additional check in run_selection_slave 2022-05-13 10:11:21 +02:00
Anthony Scemama bcb334afd2 Changed order of tests 2022-05-13 10:11:21 +02:00
Anthony Scemama c64e92de45
Merge pull request #203 from Ydrnan/qp2_dev 
another useless bitstring_to_list
 2022-05-13 09:22:27 +02:00
Yann Damour eaf34675c2 another useless bitstring_to_list 2022-05-12 19:58:23 +02:00
Anthony Scemama 6224e449ca Replaces psi_det_size by N_det 2022-05-12 14:28:25 +02:00
Anthony Scemama 8a7854de57 Update drone.yml
continuous-integration/drone/push Build is failing Details
2022-05-12 12:08:18 +02:00
Anthony Scemama 687fa9472a Update drone config
continuous-integration/drone/push Build was killed Details
2022-05-12 12:04:32 +02:00
Anthony Scemama 185f3a500c Fixed tests for Drone CI
continuous-integration/drone/push Build was killed Details
2022-05-12 11:48:40 +02:00
Anthony Scemama 7df3287241 Fix bug introduced by 57527c94a2 2022-05-12 10:12:36 +02:00
Anthony Scemama aa1eb991d0
Merge pull request #202 from Ydrnan/qp2_dev
continuous-integration/drone/push Build is failing Details 
update binom_func to avoid .999...
 2022-05-11 21:47:35 +02:00