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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-10-04 15:15:58 +02:00
Commit Graph

102 Commits

Author SHA1 Message Date
612f5a5e9c add a test to check if omp works on multiple levels 2021-11-19 09:57:04 +01:00
d521bfaa6f test comp flags 2021-11-18 14:54:34 +01:00
3d478029e8 test intel bug 2021-11-18 09:20:03 +01:00
a5fdccfb97 Portability 2021-11-17 00:47:36 +01:00
Emmanuel Giner
26177b12ca fixed bug in give_explicit_poly_and_gaussian 2021-06-28 11:52:06 +02:00
b636fbfee9
Merge pull request #164 from QuantumPackage/cleaning_dft
fixed 2 rdms
2021-06-11 16:31:05 +02:00
Emmanuel Giner
ca2b58b495 fixed two rdms 2021-06-03 14:57:45 +02:00
00dfa11f4f Removed OMP in sorting 2021-05-31 19:02:25 +02:00
d45f6091da Sorting compatible with old IPP 2021-05-31 12:16:00 +02:00
3837dea58c Improving sort 2021-05-31 11:47:34 +02:00
2c3a25e20a Cleaned sorting 2021-05-31 10:45:37 +02:00
c4a91c78c9 Fix gfortrab compilation 2021-05-31 08:28:00 +02:00
32e2afca90 Using Intel IPP for sorting 2021-05-31 01:49:34 +02:00
c226ffd9df forgot file 2021-05-16 11:24:05 +02:00
Emmanuel Giner
96b9884017 added some orbitals freezing in scf utils 2021-05-10 01:31:34 +02:00
7d39c58ea9 Fixed get_phase_qp_to_cfg 2021-04-17 02:03:31 +02:00
8102d43aff Removed internal reads in zmq 2021-03-31 13:36:42 +02:00
1d148f84bb erf -> derf 2021-03-21 21:06:41 +01:00
76b10b9bf2 WIP 2021-01-12 14:23:33 +01:00
6d33e6ce81 Moved selection_weight 2020-12-23 02:46:27 +01:00
aeed0f7f3b Fixed svd 2020-12-23 02:46:01 +01:00
a97ca302c7 Fixed svd 2020-12-23 02:45:20 +01:00
fa2102c8d7 Moved selection_weight 2020-12-23 02:44:28 +01:00
b89f53f40b Remove possible division by zero 2020-12-08 22:05:23 +01:00
7c100a1a2d Symmetry 2020-11-11 15:51:19 +01:00
6c930b70f5 Added restoration of symmetry 2020-11-11 01:12:52 +01:00
Emmanuel Giner
25b99f1799
Merge pull request #140 from QuantumPackage/dev
Dev
2020-11-08 18:29:38 +01:00
Emmanuel Giner
2a6581b5fa merged alors 2020-11-08 18:27:57 +01:00
Emmanuel Giner
bdbb082079 fixed a little bun in src/utils/one_e_integration.irp.f 2020-11-08 17:53:37 +01:00
Emmanuel Giner
bd8fcdb030 removed stupid bug in utils/one_e_integration.irp.f 2020-11-02 17:24:35 +01:00
88b798fe22 Added randomized SVD routines 2020-09-30 20:48:27 +02:00
82e4299ad6 Introduced nxn diagonalization for PT2 2020-09-23 18:58:07 +02:00
Emmanuel Giner
ee267e27e9 minor modifs 2020-09-21 15:38:26 +02:00
Emmanuel Giner
3b75503bc1 minor changes 2020-08-07 11:47:51 +02:00
ae01d339df Moved lin_dep_cutoff 2020-06-04 18:42:44 +02:00
75891f14b7 Linear dependencies cutoff 2020-05-25 11:31:28 +02:00
9c52a612dd Interatomic distance 2020-05-25 09:29:57 +02:00
512525508b Fixed division by zero in RSDFT 2020-05-20 11:45:41 +02:00
Emmanuel Giner
e864eb1cf3 added the possibility to use no_vvvv integrals from EZFIO 2020-05-11 16:04:16 +02:00
Emmanuel Giner
61df4e01df added shank 2020-04-30 19:35:21 +02:00
Emmanuel Giner
b0823fe003 added shank 2020-04-30 19:14:50 +02:00
Emmanuel Giner
32030bc9c6 added doc for prim_in_r 2020-04-24 16:14:59 +02:00
Emmanuel Giner
792c685df3 added prim_in_r 2020-04-24 16:12:25 +02:00
15ab29206c Fixed type conversions 2019-12-03 00:15:01 +01:00
eb3a8a679c Working on periodic 2019-12-02 19:25:35 +01:00
fe56579ae4 Safe lapack calls with int32 2019-11-21 09:56:30 +01:00
0f8ea82d68 Don't recompute 1st Davidson iteration 2019-11-18 15:56:26 +01:00
Emmanuel Giner LCT
9ba571a910 removed generators bitmaks, and casscf with not continuous orbital windows is working 2019-10-24 19:02:42 +02:00
edd2276b75 Fixed usleep 2019-07-09 17:33:44 +02:00
1120d572fa Cleaning allocation of string 2019-07-09 17:18:05 +02:00
3763767f77 Fix bug with deterministic PT2 2019-07-09 13:40:06 +02:00
24d9745056 Initial commit 2019-01-25 11:39:31 +01:00