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Code Releases Activity
1,201 Commits 29 Branches 18 Tags 75 MiB
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Commit Graph

724 Commits

Author SHA1 Message Date
Anthony Scemama
abdd4c7dbd Protection of writes in openmp 2021-06-18 12:48:07 +02:00
Anthony Scemama
b1806d517d Deactivated banned excitations 2021-06-18 12:47:27 +02:00
Anthony Scemama
66baf49ca6 Davidson without diagonal option 2021-06-18 12:45:41 +02:00
Anthony Scemama
2ef1e128e1 Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev 2021-06-16 12:31:34 +02:00
Anthony Scemama
4ee8ec68b0 Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev 2021-06-16 12:21:30 +02:00
Anthony Scemama
5577334c17 Fix C99 2021-06-16 12:21:27 +02:00
Anthony Scemama
3a71cf0dc6 CSF-based davidson as an option0 2021-06-16 09:49:53 +02:00
Anthony Scemama
b636fbfee9
Merge pull request #164 from QuantumPackage/cleaning_dft 
fixed 2 rdms
 2021-06-11 16:31:05 +02:00
Emmanuel Giner
b75ee98597 added other transposed gradients of AOs 2021-06-11 16:19:32 +02:00
Anthony Scemama
0bf0513fb1 Added VERSION file 2021-06-11 14:18:23 +02:00
Anthony Scemama
c2bb6e92f0 Protected internal writes 2021-06-07 16:15:35 +02:00
Anthony Scemama
220b2fad30 Merge branch 'master' into dev 2021-06-07 16:03:21 +02:00
Anthony Scemama
54b01efc23 Removed do_csf : Bug 2021-06-07 16:02:42 +02:00
Emmanuel Giner
ca2b58b495 fixed two rdms 2021-06-03 14:57:45 +02:00
Anthony Scemama
63d407e4d2 Normalization in basis 2021-06-01 19:46:15 +02:00
Anthony Scemama
e7ed682058 Added normalization factors for basis 2021-06-01 17:09:59 +02:00
Anthony Scemama
65e124380a Fix bug with non-continuous active MOs and deleted 2021-06-01 11:33:39 +02:00
Anthony Scemama
e751901fa8 Renamed lgamma into logabsgamma (lgamma is a Fortran intrinsic) 2021-06-01 10:35:33 +02:00
Anthony Scemama
0ad8058aea Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev 2021-06-01 10:27:38 +02:00
Anthony Scemama
17177519a2
Merge pull request #161 from v1j4y/fix_ncsf 
Remove debug print.
 2021-06-01 09:54:00 +02:00
vijay gopal chilkuri
d584862f09 Remove debug print. 2021-06-01 10:05:18 +05:30
Anthony Scemama
0bdfef3947
Merge pull request #160 from v1j4y/fix_ncsf 
Fixed and verfied bug in n_CSF for Benzene singlet. #158
 2021-06-01 02:25:02 +02:00
vijay gopal chilkuri
d174a1f7cc Fixed and verfied bug in n_CSF for Benzene singlet. #158 2021-05-31 23:45:05 +05:30
Anthony Scemama
bb4ff7fbce Merge branch 'dev' of https://github.com/QuantumPackage/qp2 into dev 2021-05-31 19:03:15 +02:00
Anthony Scemama
00dfa11f4f Removed OMP in sorting 2021-05-31 19:02:25 +02:00
Anthony Scemama
3d03161a78
Merge branch 'dev' into fix_ncsf 2021-05-31 13:22:28 +02:00
Anthony Scemama
d45f6091da Sorting compatible with old IPP 2021-05-31 12:16:00 +02:00
Anthony Scemama
3837dea58c Improving sort 2021-05-31 11:47:34 +02:00
Anthony Scemama
2c3a25e20a Cleaned sorting 2021-05-31 10:45:37 +02:00
Anthony Scemama
c4a91c78c9 Fix gfortrab compilation 2021-05-31 08:28:00 +02:00
Anthony Scemama
32e2afca90 Using Intel IPP for sorting 2021-05-31 01:49:34 +02:00
vijay gopal chilkuri
94a069c2d5 Simplified calculation of n_CSF. #158 2021-05-26 20:11:39 +05:30
Anthony Scemama
e7dd374ab9 Removed omp_set_nested 2021-05-24 21:55:14 +02:00
Anthony Scemama
1685e41258 Added basis module for easy export 2021-05-21 18:26:50 +02:00
Anthony Scemama
68b33e4b35 Changed Symmetry into Angmom in OCaml 2021-05-21 16:42:48 +02:00
Anthony Scemama
3ceea5e8b2 Comment in 2rdm 2021-05-20 18:19:44 +02:00
Emmanuel Giner
95d470ea52 added extra becke grid 2021-05-19 16:12:41 +02:00
Emmanuel Giner
06e97356d3 added additional grid 2021-05-19 15:23:06 +02:00
Anthony Scemama
b77b4e9610 Merge branch 'master' into dev 2021-05-17 15:08:58 +02:00
Anthony Scemama
f543d386a9 Fix minor bug in multi-state PT2 2021-05-17 15:08:44 +02:00
Anthony Scemama
c226ffd9df forgot file 2021-05-16 11:24:05 +02:00
Anthony Scemama
7fa1527a3d Move restore_symm keyword 2021-05-16 01:32:55 +02:00
Emmanuel Giner
96b9884017 added some orbitals freezing in scf utils 2021-05-10 01:31:34 +02:00
Anthony Scemama
a9d23e88f8 Add providers for trexio 2021-05-06 13:34:16 +02:00
Anthony Scemama
cfd41fc13d Modify exc degree in cipsi 2021-04-29 14:43:02 +02:00
Anthony Scemama
8da63eeb7d Removed dependency to cblas 2021-04-28 00:25:50 +02:00
Anthony Scemama
83f2f996d1 Merge branch 'master' into dev 2021-04-27 19:13:35 +02:00
Anthony Scemama
ae5c8e381b Deactivated CSF in Davidson: bug in n_CSF 2021-04-27 19:13:22 +02:00
Anthony Scemama
4eb2ce9f7f Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev 2021-04-27 16:43:39 +02:00
Anthony Scemama
dd8ff9854a Removed debug print 2021-04-27 00:37:09 +02:00
Anthony Scemama
e0ce8d026b Fixed distributed PT2 2021-04-27 00:35:18 +02:00
Anthony Scemama
0459eb475a scanf 2021-04-26 22:24:07 +02:00
Anthony Scemama
3ccdcff197 Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev 2021-04-23 23:55:55 +02:00
Anthony Scemama
28a501ba17 Removed dependency to cblas.h 2021-04-23 23:55:32 +02:00
Anthony Scemama
be4e91517b Comments 2021-04-20 14:56:34 +02:00
Anthony Scemama
9b32fc67ac Fix gfortran10 problem #153 2021-04-19 23:57:28 +02:00
Anthony Scemama
848ba6bfce Fixed out of bound 2021-04-17 10:38:13 +02:00
Anthony Scemama
484ee028da Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev 2021-04-17 02:35:23 +02:00
Anthony Scemama
7dd70991fe fixed gfortran 2021-04-17 02:18:57 +02:00
Anthony Scemama
b53bfe5e4c Only singlets work with S2 2021-04-17 02:15:34 +02:00
Anthony Scemama
7d39c58ea9 Fixed get_phase_qp_to_cfg 2021-04-17 02:03:31 +02:00
Anthony Scemama
df215c3972 Only singlets use CSF 2021-04-17 01:38:50 +02:00
Anthony Scemama
84eb08f838
Merge pull request #152 from QuantumPackage/bugfix 
Bugfix
 2021-04-17 00:11:31 +02:00
Emmanuel Giner
4a6f7a3a92 added some stuffs for foboscf 2021-04-08 20:37:17 +02:00
Anthony Scemama
83ae7ff581 Fixed 2RDM broken in 533413277d 2021-04-01 21:47:17 +02:00
Anthony Scemama
8102d43aff Removed internal reads in zmq 2021-03-31 13:36:42 +02:00
Anthony Scemama
d7d3afacb1 Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev 2021-03-31 08:50:23 +02:00
Anthony Scemama
697fbddde6 Optimized get_all_spin_doubles_1 2021-03-31 01:50:53 +02:00
Anthony Scemama
882d8ee350 Improved print_energy 2021-03-31 01:47:38 +02:00
bpradines
1935cc845e removed nan in density_for_dft when no beta electrons 2021-03-30 14:58:21 +02:00
Anthony Scemama
d217a6b9f1 Optimized get_all_spin_singles 2021-03-26 00:26:31 +01:00
Anthony Scemama
610304c37a Accelerate HF 2021-03-22 09:25:36 +01:00
Anthony Scemama
1d148f84bb erf -> derf 2021-03-21 21:06:41 +01:00
Anthony Scemama
2465b1b91d Comment to optimize DIIS 2021-03-21 10:26:03 +01:00
Emmanuel Giner
c1669181b2 minor changes 2021-03-15 17:40:37 +01:00
Anthony Scemama
533413277d Simplified 2_RDM 2021-03-14 01:14:34 +01:00
mveril
8144e529f5 Other fixes for Ubuntu 20.10 2021-03-12 15:34:58 +01:00
Anthony Scemama
4c55e1ddbe Fixes #148 2021-03-12 11:42:54 +01:00
Anthony Scemama
2a26476613 Change in weights 2021-03-12 11:42:15 +01:00
Anthony Scemama
9f26e53351 Fixes #148 2021-03-12 11:41:58 +01:00
Anthony Scemama
ee9f4516b3 Fixing zmq bug 2021-03-02 14:27:22 +01:00
Anthony Scemama
8c4e5a3b15 HF 2021-03-01 13:15:21 +01:00
Anthony Scemama
c604b34a0b Renormalized selection for CSF 2021-02-26 18:43:38 +01:00
Anthony Scemama
1691c74539 Fixed distributed davidson 2021-02-26 16:28:39 +01:00
Anthony Scemama
3c9944225c Removed useless function 2021-02-26 14:51:10 +01:00
bpradines
3e551e1537 added dipole moments in determinants 2021-02-26 10:48:26 +01:00
bpradines
d6d8b0586c added basis_correction/print_su_pbe_ot.irp.f 2021-02-26 10:18:42 +01:00
Anthony Scemama
4272bb73ae Fixed segfaults 2021-02-23 01:29:56 +01:00
Anthony Scemama
4a044b02de Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev 2021-02-22 16:31:26 +01:00
Anthony Scemama
871edfeae7 update_wf_of_psi_bilinear_matrix 2021-02-22 16:31:19 +01:00
Anthony Scemama
801af11f1a Factor 2 in RDM 2021-02-22 13:14:31 +01:00
Anthony Scemama
2036cb8ed4 Add 2-RDM defined on all MOs 2021-02-22 12:12:30 +01:00
Anthony Scemama
dc670378f8 Merge branch 'dev' into csf 2021-02-17 23:40:21 +01:00
Anthony Scemama
0704eb3091 Merge branch 'dev' into csf 2021-02-17 23:39:22 +01:00
Anthony Scemama
2e463d634e Fix segfaults in zmq 2021-02-17 23:38:21 +01:00
Anthony Scemama
832424aafa Merge branch 'csf' of github.com:QuantumPackage/qp2 into csf 2021-02-17 18:06:21 +01:00
Anthony Scemama
f051750fd3 Minor changes 2021-02-17 18:05:49 +01:00
Anthony Scemama
f381225425 Fixes for intel compiler 2021-02-17 15:58:16 +01:00
Anthony Scemama
6c7b162ec5 Fix calculation of mem requirements 2021-02-17 15:49:58 +01:00
Anthony Scemama
875494d534 print N_CSF 2021-02-17 15:39:57 +01:00