10
0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-25 05:43:43 +01:00
Commit Graph

1305 Commits

Author SHA1 Message Date
bpradines
1935cc845e removed nan in density_for_dft when no beta electrons 2021-03-30 14:58:21 +02:00
d217a6b9f1 Optimized get_all_spin_singles 2021-03-26 00:26:31 +01:00
610304c37a Accelerate HF 2021-03-22 09:25:36 +01:00
1d148f84bb erf -> derf 2021-03-21 21:06:41 +01:00
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
533413277d Simplified 2_RDM 2021-03-14 01:14:34 +01:00
8144e529f5 Other fixes for Ubuntu 20.10 2021-03-12 15:34:58 +01:00
4c55e1ddbe Fixes #148 2021-03-12 11:42:54 +01:00
2a26476613 Change in weights 2021-03-12 11:42:15 +01:00
9f26e53351 Fixes #148 2021-03-12 11:41:58 +01:00
ee9f4516b3 Fixing zmq bug 2021-03-02 14:27:22 +01:00
8c4e5a3b15 HF 2021-03-01 13:15:21 +01:00
c604b34a0b Renormalized selection for CSF 2021-02-26 18:43:38 +01:00
1691c74539 Fixed distributed davidson 2021-02-26 16:28:39 +01:00
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
4272bb73ae Fixed segfaults 2021-02-23 01:29:56 +01:00
4a044b02de Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev 2021-02-22 16:31:26 +01:00
871edfeae7 update_wf_of_psi_bilinear_matrix 2021-02-22 16:31:19 +01:00
801af11f1a Factor 2 in RDM 2021-02-22 13:14:31 +01:00
2036cb8ed4 Add 2-RDM defined on all MOs 2021-02-22 12:12:30 +01:00
dc670378f8 Merge branch 'dev' into csf 2021-02-17 23:40:21 +01:00
0704eb3091 Merge branch 'dev' into csf 2021-02-17 23:39:22 +01:00
2e463d634e Fix segfaults in zmq 2021-02-17 23:38:21 +01:00
832424aafa Merge branch 'csf' of github.com:QuantumPackage/qp2 into csf 2021-02-17 18:06:21 +01:00
f051750fd3 Minor changes 2021-02-17 18:05:49 +01:00
f381225425 Fixes for intel compiler 2021-02-17 15:58:16 +01:00
6c7b162ec5 Fix calculation of mem requirements 2021-02-17 15:49:58 +01:00
875494d534 print N_CSF 2021-02-17 15:39:57 +01:00
07bfa1cf70 Removed orthonormalization in Davidson 2021-02-17 15:35:10 +01:00
b87e87b740 First CSF davidson working 2021-02-17 14:59:25 +01:00
554579492b Added davidson without S2 2021-02-17 00:46:58 +01:00
7560e2762d Fix bug with dominant_cfg 2021-02-13 16:20:03 +01:00
7fba897278 Modernize openmp 2021-02-13 16:19:48 +01:00
13fa8d19b6 Improved weights in selection 2021-02-13 16:19:36 +01:00
v1j4y
7aa191523d Working on changing phase convention. #143 2021-02-12 16:56:08 +01:00
112473e242 Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev 2021-02-11 18:48:05 +01:00
fb07e986c9 Improving weights 2021-02-11 01:03:24 +01:00
v1j4y
13154e765b Working on fixing bugs. #143. 2021-02-10 23:12:04 +01:00
v1j4y
6940f77618 Working on getting singly excited CFGs. #143. 2021-02-09 12:34:34 +01:00
5f8ed8bb9d Merge branch 'dev' into csf 2021-02-09 12:16:28 +01:00
4654843146 Added h_core_ri 2021-02-09 12:16:20 +01:00
b7aa6f9847 Merge branch 'csf' of github.com:QuantumPackage/qp2 into csf 2021-02-09 12:14:59 +01:00
c97666e7d5 Merge branch 'dev' into csf 2021-02-09 12:11:28 +01:00
1e3e94a33c Removed dependency of AO1 on AO2 2021-02-09 12:02:14 +01:00
v1j4y
93a4412f0c Fixed bug in calculating indices for mono-CFGs. #143. 2021-02-09 02:31:59 +01:00
v1j4y
30f099b1d7 Added psi_config_data for recording csf idxs. #143. 2021-02-09 00:35:14 +01:00
v1j4y
30eae477cc Fixed bug in prototype construction. #143. 2021-02-08 23:52:49 +01:00
v1j4y
6c64607b56 Changed determinant generation function for matching ordering. #143. 2021-02-06 18:19:38 +01:00
72507ae723 Re-ordered dets in cfg 2021-02-06 12:23:28 +01:00
v1j4y
7369ca9473 Removed some debug printing. #143. 2021-02-06 10:04:32 +01:00
v1j4y
1a17f44020 Fixed bugs in model space id conversion. #143. 2021-02-05 09:06:54 +01:00
v1j4y
d1dbe58010 Fixed bug in generate connected Is. #143. 2021-02-02 20:20:16 +01:00
v1j4y
1117aa454f Almost donw with blas. #143. 2021-02-01 21:19:06 +01:00
347889d2fb IBSET integer 8 in org file 2021-02-01 20:50:46 +01:00
v1j4y
0e50ff9149 Added function to get # of SOMOs. #143 2021-02-01 18:08:30 +01:00
081f8a67ab types 2021-02-01 17:30:56 +01:00
9a5458cc3f XOR->IEOR 2021-02-01 17:04:09 +01:00
v1j4y
b6c4e14ad4 Added function for connected Is #143. 2021-02-01 16:52:40 +01:00
v1j4y
e8f5ad4107 Generator for mono |\alpha> CFGs #143. 2021-02-01 14:54:11 +01:00
v1j4y
e9b3f0527e Added a function to get all single excitation on cfg and identify the type #143. 2021-02-01 08:53:24 +01:00
v1j4y
210dfd3034 Added a function to perform a single excitation on cfg and identify the type #143. 2021-01-31 21:59:49 +01:00
v1j4y
1a8dc02b5a Added a function to perform a single excitation on cfg and identify the type. 2021-01-31 21:58:33 +01:00
d750915fcf Merge branch 'dev' into csf 2021-01-30 00:31:01 +01:00
3fec30e4d8 Fixed zmq 2021-01-30 00:30:44 +01:00
3274c9a4af Fixed configurations.irp.f 2021-01-30 00:29:07 +01:00
92d61f55dd Merge branch 'csf' of github.com:QuantumPackage/qp2 into csf 2021-01-30 00:19:23 +01:00
v1j4y
d3c300483a Now ApqIJcontainer seems to be set up. 2021-01-29 23:49:12 +01:00
fd56a890b4 Merge branch 'csf' of github.com:QuantumPackage/qp2 into csf 2021-01-28 21:11:33 +01:00
v1j4y
a8424c6d3b Added provider for getting the #143. 2021-01-28 21:10:45 +01:00
3c27c6b9c5 Merge branch 'csf' of github.com:QuantumPackage/qp2 into csf 2021-01-28 21:10:41 +01:00
v1j4y
1a896cf005 Added provider for getting the dimensions of AIJpq tensor #143. 2021-01-28 20:20:25 +01:00
v1j4y
0f9c1e6cb3 Working on building the prototype matrix AIJpq #143. 2021-01-28 02:14:59 +01:00
3d6a75ca42 Fixed comment 2021-01-25 22:55:27 +01:00
46ce8a3c17 Fixed doc 2021-01-25 22:54:59 +01:00
f58e9c0127 Merge dev 2021-01-25 22:51:22 +01:00
2785a7f4cd cfg->det 2021-01-25 22:47:43 +01:00
091bc0e13c Merge branch 'dev' into csf 2021-01-25 18:41:48 +01:00
df6d2a73a4 Merge 2021-01-25 18:41:41 +01:00
0ffc173b0b Fixed 2rdm compilation 2021-01-25 10:21:25 +01:00
7fa1637b91 Changed banned 2021-01-24 23:09:37 +01:00
6553b53d1d Restore Davidson task size 2021-01-24 11:30:49 +01:00
a441497098 d-16 threshold 2021-01-21 23:28:52 +01:00
9ea755c757 Binary search in det to configuration 2021-01-21 22:28:13 +01:00
7e4d08f51f Update Davidson parameters 2021-01-21 11:03:19 +01:00
0c3c5fd926 Davidson optimization 2021-01-21 10:52:33 +01:00
340f7076c1 Removed += in selection 2021-01-21 10:00:53 +01:00
362dd42ddc Increased task size in Davidson 2021-01-20 13:17:35 +01:00
de43df3173 Save wf after selection 2021-01-20 12:35:15 +01:00
Emmanuel Giner
f630a0aa4f erge branch 'cleaning_dft' of https://github.com/QuantumPackage/qp2 into cleaning_dft 2021-01-19 19:04:09 +01:00
bpradines
acd9192aa4 fixed bug in weird dependence of mu(r) 2021-01-19 19:01:52 +01:00
8059bf2745 Added save_wf_after_selection keyword 2021-01-19 18:28:00 +01:00
6a10d02c19 Singly excited cfg 2021-01-15 00:07:59 +01:00
23f3850904 Added do_single_excitation_cfg, single-exc wrt cfg 2021-01-14 23:30:13 +01:00
bac477cf39 Added debug_cfg 2021-01-14 23:28:37 +01:00
07ceaa4eae Merge branch 'dev' into csf 2021-01-14 22:50:58 +01:00
bpradines
e5da77577f removed stupid dependency on the AO integrals in basis_correction 2021-01-14 11:05:03 +01:00
76b10b9bf2 WIP 2021-01-12 14:23:33 +01:00
Emmanuel Giner
7874e4f037 removed useless arrays for two_rdm 2021-01-07 14:24:44 +01:00
Emmanuel Giner
970f846a4d changed the read/write two_rdm 2021-01-07 14:20:11 +01:00
8953f052b4 Accelerate H Psi when c_i=0 2021-01-04 22:15:46 +01:00
Emmanuel Giner
5b8580fe2d some cleaning 2021-01-02 15:40:03 +01:00
db8c0a33c5 Merge branch 'dev' into csf 2020-12-23 02:48:52 +01:00
6d33e6ce81 Moved selection_weight 2020-12-23 02:46:27 +01:00
ebafb1b968 Fixing shiftedbk 2020-12-23 02:46:16 +01:00
aeed0f7f3b Fixed svd 2020-12-23 02:46:01 +01:00
a97ca302c7 Fixed svd 2020-12-23 02:45:20 +01:00
ffc909eb09 Fixing shiftedbk 2020-12-23 02:45:08 +01:00
fa2102c8d7 Moved selection_weight 2020-12-23 02:44:28 +01:00
239ba03231 Fixed multi-state exc_max 2020-12-22 01:36:04 +01:00
a982b0d196 Global Replacement of 'occupation pattern' with 'configuration' 2020-12-22 00:55:14 +01:00
23a96f54ac Multi-state Exc_max 2020-12-22 00:27:09 +01:00
e614511261 Sort CFG by seniority 2020-12-16 01:50:02 +01:00
c413f07691 Minor changes 2020-12-15 23:46:19 +01:00
957ae92776 Comments 2020-12-12 01:33:40 +01:00
434a8f11ec Merge branch 'dev' into csf 2020-12-11 00:14:00 +01:00
936c3cdf22 Added excitation_max 2020-12-10 18:22:16 +01:00
a854d5a4c5 Moved seniority in CIPSI 2020-12-10 17:54:50 +01:00
e25c8abb0f Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev 2020-12-10 10:43:41 +01:00
ec874e2615 Added seniority keyword in cipsi 2020-12-10 10:43:17 +01:00
71126eed8a Merge branch 'dev' into csf 2020-12-08 23:19:08 +01:00
92ac2d2eea Reset Huckel guess 2020-12-08 23:18:47 +01:00
2bcd83fb07 Merge branch 'dev' into csf 2020-12-08 22:34:01 +01:00
e767d52725 Avoid possible divisions by zero 2020-12-08 22:33:52 +01:00
b89f53f40b Remove possible division by zero 2020-12-08 22:05:23 +01:00
b4b626042b Merge branch 'dev' into csf 2020-12-08 20:37:35 +01:00
008d1b9e8f Improved huckel guess 2020-12-08 20:37:20 +01:00
3713ca46ad Global Replacement of 'occupation pattern' with 'configuration' 2020-12-08 18:44:53 +01:00
0c7edfe330 Revert guess in davidson 2020-11-22 16:46:16 +01:00
da5768f5fe Fixed tests 2020-11-11 19:13:04 +01:00
18e0818e9d Fixed tests 2020-11-11 16:54:41 +01:00
7c100a1a2d Symmetry 2020-11-11 15:51:19 +01:00
1b6abd2601 clean eigenvectors in CI lapack diag 2020-11-11 12:24:32 +01:00
95be88c7e7 Nice zeros in multi-state CI coefs 2020-11-11 12:18:27 +01:00
6b2020d40d Orthogonalize MOs 2020-11-11 10:26:36 +01:00
69dfa85277 Moved parameter of EZFIO 2020-11-11 01:55:57 +01:00
50bc1b0d3c Set zeros in CIS wave functions 2020-11-11 01:27:33 +01:00
6c930b70f5 Added restoration of symmetry 2020-11-11 01:12:52 +01:00
Emmanuel Giner
aa0c44959c removed stupid dependency in basis_set_correction 2020-11-09 18:30:10 +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
6652da23f5 removed symmetry bug in a-b-2-RDM : warning it has no impacts on any quantity as long as all the elements of the two-rdm were used 2020-11-08 18:26:54 +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
96f26a3516 Fixed threshold_from_pt2 2020-11-08 17:11:27 +01:00
750c227e23 Introduced pt2_min_parallel_tasks 2020-11-08 16:52:39 +01:00
9f49da3936 Fixed rPT2 broken in prev commit 2020-11-08 16:15:32 +01:00
b0f85476fe Merge branch 'dev' into features_pt2 2020-11-07 14:35:10 +01:00
Emmanuel Giner
bd8fcdb030 removed stupid bug in utils/one_e_integration.irp.f 2020-11-02 17:24:35 +01:00
Emmanuel Giner
2c33bca408 minor changes 2020-10-28 11:24:32 +01:00
827a3976fc Fix travis 2020-10-26 16:43:17 +01:00
e33bd5060d Moved CASSCF into qp_plugins_scemama 2020-10-26 13:42:36 +01:00
cbc33201a2 Test files 2020-10-25 13:45:34 +01:00
862a1804a4 Fixed Maxloc 2020-10-24 14:11:04 +02:00
b148408938 Fixed maxloc 2020-10-23 16:58:07 +02:00
28cb4a5167 Change default in davidson 2020-10-23 11:35:45 +02:00
Emmanuel Giner
c545098af0 added tools/huckel_guess.irp.f 2020-10-19 12:20:14 +02:00
Emmanuel Giner
01b1ee3273 fixed bug in laplacians 2020-10-07 11:03:23 +02:00
88b798fe22 Added randomized SVD routines 2020-09-30 20:48:27 +02:00
e838868181 Fixed Schwartz and added banned-excitations 2020-09-25 15:14:56 +02:00
161517e0ea Using max instead of sum in pt2 2020-09-23 19:21:19 +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
03445e1a6e added hcore_guess in tools 2020-09-11 12:53:06 +02:00
Emmanuel Giner
9453f8e416
Merge pull request #131 from QuantumPackage/dev
Dev
2020-09-11 12:49:24 +02:00
f0454b5b34 Print format of PT2 2020-09-03 23:14:08 +02:00
f9a80810c3 Merge olympe:qp2 into dev 2020-09-03 18:29:30 +02:00
0a5f3ac330 PT2 overlap 2020-09-03 18:12:58 +02:00
5fcdbe12df Print overlap in deterministic PT2 2020-09-03 17:21:13 +02:00
07785a6db1 Print overlap in deterministic PT2 2020-09-03 17:13:26 +02:00
8c75ad6cfa Prints 2020-09-03 17:08:45 +02:00
fd7825ea74 Changed default weight_selection to 1 2020-09-03 16:16:16 +02:00
c07232aae3 Introduce <PT2_i|PT2_j> in PT2 2020-09-03 11:09:25 +02:00
42b74b743f Stupid typo 2020-09-03 09:27:24 +02:00
6f61e50ba5 Merge branch 'master' into dev 2020-09-02 18:53:35 +02:00
1cbb3d2fe6 Replaced overlap bby pt2 matrix 2020-09-02 18:50:30 +02:00
202d00ca3a minor change 2020-09-02 17:09:19 +02:00
d65c2cba57 Fixed NaN bug in DIIS 2020-09-02 15:53:56 +02:00
81628a6ae0 Printing overlap 2020-09-02 10:47:29 +02:00
7b6c0e13eb Changed normalization in PT2 2020-09-01 01:08:03 +02:00
13abddef2d Orthogonalized PT2 2020-08-31 23:31:10 +02:00
02a2695827 Removed norm2 2020-08-31 22:39:40 +02:00
47e7e8869a Initialize message in zmq_en_parallel 2020-08-31 15:28:30 +02:00
5cb15587a2 Fix bug in zmq_pull 2020-08-31 15:14:58 +02:00
6141ebd5b8 Merge branch 'dev' into features_pt2 2020-08-31 11:37:21 +02:00
614cf3b318 Fixed NaN bug in DIIS 2020-08-31 11:37:00 +02:00
e9f1d7576a Removed error from type 2020-08-31 02:12:18 +02:00
93fc49000c Fixed PT2 2020-08-31 00:28:33 +02:00
061e7100ca Removed eI 2020-08-29 12:25:32 +02:00
622aee8bf5 Introduced overlap 2020-08-29 10:19:35 +02:00
32dd686f96 Introduced error bars in variance and norm 2020-08-29 00:22:48 +02:00
3ec31857f9 Try to fix travis NaN 2020-08-28 23:57:11 +02:00
cf2d78fced Cleaned rPT2 2020-08-28 16:21:32 +02:00
7bde6f7451 Factorized pt2 data 2020-08-28 15:44:00 +02:00
e0f17d516b Introduced pt2_type 2020-08-28 14:45:20 +02:00
80b5784941
Merge pull request #129 from QuantumPackage/dev
Dev
2020-08-25 10:00:32 +02:00
7cb492ef3c Norm -> Norm^2 2020-08-23 02:07:20 +02:00
Kevin Gasperich
233f9d8f28 remove shift by S_z2_Sz (now included in diag_S_mat_elem) 2020-08-21 12:42:08 -05:00
Kevin Gasperich
770b4f6628
compute s_z2_sz in diag_S_mat_elem 2020-08-21 12:30:14 -05:00
b97a6004d3 Update cache for travis 2020-08-07 19:32:36 +02:00
68c9340690
Merge pull request #114 from QuantumPackage/cleaning_dft
Cleaning dft with minor bugs corrections for md_sr_pbe
2020-08-07 16:56:49 +02:00
Emmanuel Giner
3b75503bc1 minor changes 2020-08-07 11:47:51 +02:00
25663a89cd Fixed print_energy 2020-07-14 15:23:53 +02:00
Emmanuel Giner
2a4497d067 added all the angular integration grid 2020-06-27 13:31:29 +02:00
Emmanuel Giner
28605c76b9 added all possible angular grid points as possible choices 2020-06-17 13:00:09 +02:00
amandadumi
dc0d668f38 changing molden 'Atoms' label to match coordinate units 2020-06-16 10:57:24 -04:00
ebf49ce789 Fixed bug in deterministic PT2 for buffer size 2020-06-13 00:05:11 +02:00
b4bbd01574 Fixed determinstic PT2 2020-06-12 23:45:23 +02:00
Emmanuel Giner
0850fa6f72 fixed bug in g0_UEG_mu_inf, src/dft_utils_func/on_top_from_ueg.irp.f 2020-06-08 15:17:53 +02:00
Emmanuel Giner
4244e0b27e removed FPE in g0_UEG_mu_inf, src/dft_utils_func/on_top_from_ueg.irp.f 2020-06-08 14:52:23 +02:00
Emmanuel Giner
f35faaba9c fixed the ao effective potential in DFT 2020-06-08 14:47:19 +02:00
Emmanuel Giner
3987b9794d removed a lot of floating point exceptions in DFT 2020-06-08 12:52:08 +02:00
Emmanuel Giner
ff15a50895 removed a floating point exception in routines_exc_sr_lda.irp.f 2020-06-08 12:24:35 +02:00
Emmanuel Giner
408257dbfd removed a floating point exception in routines_exc_sr_lda.irp.f 2020-06-08 12:00:25 +02:00
Emmanuel Giner
7648010331 fixed another floating point exception in aos_in_r.irp.f 2020-06-08 11:55:44 +02:00
Emmanuel Giner
47528188b5 fixed floating point exception in AOs 2020-06-08 11:50:41 +02:00
Emmanuel Giner
48b0952b55 removed floating points exceptions in DFT 2020-06-06 18:07:26 +02:00
Emmanuel Giner
125294a05a
Merge pull request #112 from QuantumPackage/dev
Dev
2020-06-06 17:30:40 +02:00
ae01d339df Moved lin_dep_cutoff 2020-06-04 18:42:44 +02:00
169e19e46a Add state-averaged density 2020-05-28 18:05:17 +02:00
4ccb17a5dd Cleaned mo_get for multiple integrals 2020-05-28 11:57:12 +02:00
Emmanuel Giner
8f70c96fac
Merge pull request #108 from QuantumPackage/dev
Dev
2020-05-26 16:38:49 +02:00
811cdf86a6 updated tests 2020-05-26 11:00:35 +02:00
f536aea568 updated tests 2020-05-26 09:52:06 +02:00
bdc065a68f Fixing tests 2020-05-26 02:52:10 +02:00
465737c85a DIIS stability 2020-05-25 23:34:51 +02:00
a460863632 DIIS stability 2020-05-25 23:32:23 +02:00
5803482a60 Fixed NaN in SCF 2020-05-25 23:27:38 +02:00
a90b446beb Fixed floating-point exceptions 2020-05-25 19:22:10 +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 LCT
346ea702c4 minor modifs on basis correction 2020-05-19 11:46:29 +02:00
d4bebb07bc Tuned selection 2020-05-15 15:57:34 +02:00
0776f88604 Put back psi_average_norm_contrib_sorted in selection, but with 1.d-20 2020-05-15 15:26:15 +02:00
18d8d45cfc Match PT2 instead of rPT2 2020-05-15 15:20:54 +02:00
c614cb3922 Fixed conversion 2020-05-15 15:12:39 +02:00
ceeef553b1 Increased size of strings 2020-05-15 14:53:55 +02:00
f07c2fad45 Merge branch 'dev' of https://github.com/QuantumPackage/qp2 into dev 2020-05-15 14:06:38 +02:00
51fda32648
Merge pull request #107 from QuantumPackage/cleaning_dft
Cleaning dft
2020-05-15 11:15:40 +02:00
eb91084ee9 Merge branch 'dev' of https://github.com/QuantumPackage/qp2 into dev 2020-05-13 11:48:20 +02:00
329bcf805b Fixed schwartz screening when integrals are read 2020-05-12 22:48:37 +02:00
a62456b238 Avoid to provide ao basis when reading integrals 2020-05-12 21:57:05 +02:00
91bcfed673 Fixed compile error in previous commit 2020-05-12 19:10:12 +02:00
08089a4dad Introduced screening.irp.f 2020-05-12 18:48:51 +02:00
Emmanuel Giner
e864eb1cf3 added the possibility to use no_vvvv integrals from EZFIO 2020-05-11 16:04:16 +02:00
602e9e6fe7 Working on normf 2020-05-11 11:17:03 +02:00
7aa00c1fc3 Changed ncsu in ccecp 2020-05-07 00:40:26 +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
9737de21b7 removed spurious dependency 2020-04-29 15:11:48 +02:00
Emmanuel Giner
2047abcdb0 modifs 2020-04-29 14:48:28 +02:00
ef9e61bd24 Merge branch 'dev' of https://github.com/QuantumPackage/qp2 into dev 2020-04-28 15:49:18 +02:00
Emmanuel Giner
92ad3766eb added two_body_dens_rout.irp.f 2020-04-27 11:31:24 +02:00
59b05ff39d Merge remote-tracking branch 'origin/cleaning_dft' into dev 2020-04-24 17:48:24 +02:00
Emmanuel Giner
47c1bec1d8 removed comments for pseudo 2020-04-24 16:32:29 +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
Emmanuel Giner
4df9ebf4e0 moved pseudo from h_core to v_e_n in order to make it clean for DFT 2020-04-24 16:11:11 +02:00
f182626685 Fixed Forcing kill message 2020-04-23 23:18:12 +02:00
Emmanuel Giner
88031a9968 minor modifs for small ot 2020-04-23 12:42:06 +02:00
Emmanuel Giner
4c3722f0e6 Merge branch 'cleaning_dft' of https://github.com/QuantumPackage/qp2 into cleaning_dft 2020-04-23 11:13:16 +02:00
Emmanuel Giner
20a66a79b5 added function to compute mu(r) for a cas wave function in a given point in space 2020-04-23 11:13:05 +02:00
ddb8f64829 Merge lpqlx139:qp2 into dev
Conflicts:
	src/zmq/utils.irp.f
2020-04-22 01:58:17 +02:00
cbaeecb11f Merge branch 'dev' of https://github.com/QuantumPackage/qp2 into dev 2020-04-22 01:57:11 +02:00
f382a275a7 Improved selection dynamic weights 2020-04-22 01:56:00 +02:00
27369e5df8 Commented ZMH_HWM 2020-04-21 23:30:37 +02:00
Emmanuel Giner LCT
ee85889a80 minor modifs 2020-04-21 15:08:10 +02:00
b1673f66a8 istep in davidson_parallel 2020-04-21 01:03:57 +02:00
Emmanuel Giner
bef6175ee4 minor modifs 2020-04-15 17:00:15 +02:00
Emmanuel Giner
e061ab18d9 added some functions in on_top_from_ueg.irp.f 2020-04-14 17:45:01 +02:00
Emmanuel Giner
316bc009c1 renaming done for dft 2020-04-07 12:25:00 +02:00
Emmanuel Giner
1aab926b66 beginning to reorganise stuffs 2020-04-07 12:19:17 +02:00
Emmanuel Giner
87b4eab907 added cas_based_on_top 2020-04-07 11:42:29 +02:00
Emmanuel Giner
2fc294cd56 properly added basis_correction 2020-04-07 11:03:19 +02:00
Emmanuel Giner
51cf96a506 added mu_of_r 2020-04-07 11:01:24 +02:00
Emmanuel Giner
c4ded9dcfb added basis correction and test 2020-04-06 15:06:16 +02:00
Emmanuel Giner
659d095a56
Merge pull request #100 from QuantumPackage/dev
Dev
2020-04-06 00:52:26 +02:00
a0e55498da Fixed never stopping FCI 2020-04-06 00:03:59 +02:00
Emmanuel Giner LCT
6db77c320b parallel sections for dft_utils_in_r 2020-04-05 13:58:17 +02:00
Emmanuel Giner
408af98512 renaming in functionals/sr_pbe.irp.f 2020-04-02 16:24:33 +02:00
Emmanuel Giner
25102d79a3 fixed a bug in two_rdm, added the possibility to Write/Read the all_states active 2 rdm 2020-04-02 14:22:01 +02:00
Emmanuel Giner LCT
7ea6226a47 Merge branch 'dev' into cleaning_dft 2020-03-31 19:03:41 +02:00
Emmanuel Giner LCT
a659174451 cleaned some dirty non ascii character 2020-03-31 18:40:20 +02:00
Emmanuel Giner
b85f60627f cleaning in functionals 2020-03-31 14:25:01 +02:00
Emmanuel Giner
506f1cb094 modified pbe.irp.f 2020-03-31 14:13:49 +02:00
Emmanuel Giner
7bd7b6294c removed small bug 2020-03-30 19:30:29 +02:00
Emmanuel Giner
063720a6b7 Merge remote-tracking branch 'origin/dev' into cleaning_dft 2020-03-30 18:34:03 +02:00
Emmanuel Giner
f4fa819249 cleaning in dft 2020-03-30 17:40:24 +02:00
Emmanuel Giner
9d2d00f040 more cleaning in functionals 2020-03-30 16:00:50 +02:00
Emmanuel Giner
192854f771 minor cleaning in dft_utils_in_r 2020-03-27 18:06:31 +01:00
Emmanuel Giner
0a6ad5f6de removed stupid bug in src/dft_utils_one_e/utils.irp.f 2020-03-27 14:34:38 +01:00
Emmanuel Giner
f51aa26d2b Bug seems fixed in casscf ... ? 2020-03-25 16:13:26 +01:00
Emmanuel Giner
8f7e7ff264 bug in CASSCF 2020-03-25 16:01:20 +01:00
Emmanuel Giner
bd51efc011 added all_but_del_orb in a clean way 2020-03-24 12:01:21 +01:00
b4d6ffeffa en - ne 2020-03-24 09:32:16 +01:00
82e184c516 Rename e_n - n_e 2020-03-24 09:09:54 +01:00
Emmanuel Giner
50123076a0 cleaning and renamed a lot of stuffs in dft and density matrices 2020-03-23 01:19:30 +01:00
Emmanuel Giner
26474d9c46 cleaning in dft_utils_in_r 2020-03-22 21:59:21 +01:00
Emmanuel Giner
6d0bcd96ed removed some useless cas_dft_one_e_dm 2020-03-22 20:46:13 +01:00
Emmanuel Giner
d9bb07a2f2 renamed two rdm in casscf 2020-03-22 18:18:18 +01:00
Emmanuel Giner
2e90197987 renamed and documented properly all providers for two rdms 2020-03-22 18:09:04 +01:00
Emmanuel Giner
7f88580052 renamed files of routines in 2rdm 2020-03-22 17:23:21 +01:00
Emmanuel Giner
570a710de5 renamed two rdm 2020-03-22 17:21:49 +01:00
Emmanuel Giner
6b282c042c all 2rdm clean and work with openmp 2020-03-22 17:15:39 +01:00
Emmanuel Giner
d96108f772 openmp for multi state 2rdm work 2020-03-20 22:20:12 +01:00
Emmanuel Giner
d7b2714521 alpha beta 2rdm work for openmp 2020-03-20 20:32:16 +01:00
Emmanuel Giner
27ab9ed2d7 alpha alpha 2rdm work for openmp 2020-03-20 20:22:48 +01:00
Emmanuel Giner
068c3fa027 beginning to put openmp in all_states 2rdm 2020-03-20 14:36:52 +01:00
Emmanuel Giner
d04774c435 still cleaning in two_body_rdm 2020-03-20 14:30:46 +01:00
Emmanuel Giner
244831673d openmp version of state average dm work 2020-03-20 11:04:36 +01:00
Emmanuel Giner
cac0146fe9 orb range routines omp seem to work 2020-03-20 10:41:03 +01:00
Emmanuel Giner
c3f181c454 only active and full 2 rdms are ok 2020-03-19 15:57:49 +01:00
95bf96feb9 Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev 2020-03-18 16:43:44 +01:00
646e49a818 Slowly merging periodic in dev 2020-03-18 16:35:41 +01:00
44d73d232a Merge branch 'dev' into to_merge 2020-03-18 16:29:48 +01:00
Emmanuel Giner
3e0ada9538 beginning the cleaning of two_body_rdm 2020-03-18 15:13:49 +01:00
be3aa1af71 Removed divide by zero for travis 2020-03-18 10:50:16 +01:00
79f47d024b First python3 3 working installation 2020-03-17 18:02:29 +01:00
1a1d73cd6c Message for S2 eigenvalues 2020-03-17 16:14:55 +01:00
d9e2024554 Cleaning in CIPSI 2020-03-07 11:41:08 +01:00
22e54cecd1 Fixed broken filter_integrals in h_apply 2020-03-06 15:47:33 +01:00
fa258a9bf0 Merge localhost:qp2 into dev 2020-03-06 13:57:08 +01:00
2d81db3911 More stable SCF 2020-03-06 13:55:37 +01:00
5951d4338a More robust SCF 2020-03-06 13:36:46 +01:00
ac35c8dbbb Added f77_zmq_free.h for gfortran 2020-03-05 14:19:43 +01:00
28578c0562 use zmq_f77_free.h 2020-03-05 08:51:39 +01:00
4741f2f544 Blanks at end of line 2020-02-27 10:16:27 +01:00
eac877dd44 Removed dead code 2020-02-26 23:30:38 +01:00
3cf55e2676 print_energy.irp.f 2020-02-26 15:58:14 +01:00
547fea1d58 Sorted and uniqued REPLACE file 2020-02-26 09:52:48 +01:00
e4734e9480 Removed old ZMQ-PT2 routines 2020-02-26 09:48:31 +01:00
6676c9fa7b Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev 2020-02-20 20:53:20 +01:00
5c404a21d9 Merge branch 'master' into dev 2020-02-20 20:51:32 +01:00
Kevin Gasperich
38a92488f6
Update occ_pattern.irp.f 2020-02-20 12:49:34 -06:00
56cd9239fd
Merge pull request #76 from QuantumPackage/features_emsl
Features emsl
2020-02-12 14:39:15 -06:00
d923ba2752
Merge branch 'master' into features_emsl 2020-02-12 14:01:42 -06:00
82e68255b2
Removed qmcpack specific function 2020-02-12 13:08:05 -06:00
47eef124ef Fixed test file 2020-02-05 16:49:59 +01:00
5d6805f926 Fixing tests 2020-02-05 14:27:28 +01:00
8af3e708ad Fixing tests 2020-02-05 13:11:04 +01:00
a812993d8c Fixed tests 2020-02-05 11:48:44 +01:00
514b3172fc Merge remote-tracking branch 'origin/dev' into features_periodic 2020-01-13 14:14:01 +01:00
c50707568c New weights in selection 2020-01-07 15:48:37 +01:00
9fd07ced0e Merge branch 'master' into dev 2020-01-07 11:44:20 +01:00
Anouar Benali
aded338cc5 Fix for save_for_qmcpack (#72) 2020-01-02 13:17:17 -06:00
0da7d27422 Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev 2019-12-17 11:36:20 +01:00
8a7d12efdf Fixed 2019-12-17 11:36:10 +01:00
172e245543 Fixed parallel selection with a huge nb of slaves 2019-12-17 11:27:35 +01:00
0b2fe07290 New selection scheme with SA, variance and rPT2 2019-12-17 10:54:03 +01:00
Kevin Gasperich
f65b7c0ead minor name change 2019-12-09 12:16:48 -06:00
15ab29206c Fixed type conversions 2019-12-03 00:15:01 +01:00
eb3a8a679c Working on periodic 2019-12-02 19:25:35 +01:00
46d61b4117 Added imaginary EZFIO arrays for one-e 2019-12-02 18:18:30 +01:00
6d064b9bf0 Added ao_one_e_ints_periodic 2019-12-02 16:20:11 +01:00
2f3ce3d59a Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev 2019-12-02 15:01:42 +01:00
cc5543d5bf Dynamic Davidson threshold 2019-11-26 10:22:07 +01:00
fe56579ae4 Safe lapack calls with int32 2019-11-21 09:56:30 +01:00
4fa043f9af print 2019-11-20 16:47:41 +01:00
b9c828b6a1 Merge branch 'bugfix' into dev 2019-11-19 19:02:53 +01:00
9a149e4cfb Fixed selection weight on slaves 2019-11-19 18:59:34 +01:00
8185c9420e Merge branch 'master' into dev 2019-11-19 18:07:59 +01:00
55736addf2 Update tests 2019-11-19 18:07:51 +01:00
bca317a415 Optimizations 2019-11-19 00:07:21 +01:00
08d197ebbb Optimizations 2019-11-18 20:06:05 +01:00
0f8ea82d68 Don't recompute 1st Davidson iteration 2019-11-18 15:56:26 +01:00
328672f6be Comments 2019-10-30 15:28:46 +01:00
4087f1ebbc Update fci tests 2019-10-29 18:00:09 +01:00
35f7b26ec5 Fixed bug in get_d0 2019-10-29 12:15:20 +01:00
7237e885c3 Removed debbuging code 2019-10-29 01:26:34 +01:00
b7fc1b94a6 Fixed bug in singles 2019-10-29 01:22:42 +01:00
ced612bd06 Shortened file names 2019-10-28 18:24:48 +01:00
Emmanuel Giner LCT
294cd677f1 added EZFIO.cfg and test file for casscf 2019-10-28 16:11:23 +01:00
Emmanuel Giner LCT
6fb14f05a7 added EZFIO.cfg 2019-10-28 16:08:37 +01:00
Emmanuel Giner LCT
b470cb6c1e state average works 2019-10-25 17:31:09 +02:00
Emmanuel Giner LCT
65a5b87a43 put the correct weight in the 2RDM 2019-10-25 01:30:30 +02:00
Emmanuel Giner LCT
4257399ca9 Compatibility with EZFIO v1.6.0 2019-10-24 21:41:54 +02:00
Emmanuel Giner LCT
9ba571a910 removed generators bitmaks, and casscf with not continuous orbital windows is working 2019-10-24 19:02:42 +02:00
Emmanuel Giner LCT
40239f100c Merge alors 2019-10-24 13:56:53 +02:00
Emmanuel Giner LCT
502e787323 added general svd for new mo 2019-10-24 13:44:40 +02:00
Emmanuel Giner
7793832613 tunning the neworbs 2019-10-23 02:50:11 +02:00
Emmanuel Giner
99a3071489 the casscf adapts 2019-10-23 02:42:17 +02:00
eginer
b7992a11a9 working ... 2019-10-23 00:11:55 +02:00
eginer
0b6bc9abc1 not much of improvements ... 2019-10-22 20:22:54 +02:00
eginer
713ef176a1 natural orbitals of the super_ci works 2019-10-22 20:00:19 +02:00
eginer
ecc9faa0b9 super_ci density matrix seems to work 2019-10-22 19:39:49 +02:00
eginer
c518296711 Merge branch 'casscf_good' into features_casscf 2019-10-22 19:01:44 +02:00
eginer
4c69e8fd00 modified core_inact dimension 2019-10-22 19:01:31 +02:00
eginer
fb73acf38d super_ci dm not working 2019-10-22 18:56:26 +02:00
eginer
d1145b48db added swap_orb.irp.f 2019-10-22 14:18:25 +02:00
eginer
9c1932eb04 fixed casscf 2019-10-21 19:35:08 +02:00
eginer
6a41ec1da4 casscf really good 2019-10-21 19:19:26 +02:00
Emmanuel Giner LCT
37a295eec1 Merge branch 'dev-lct' of https://github.com/QuantumPackage/qp2 into dev-lct 2019-10-21 17:33:04 +02:00
Emmanuel Giner LCT
68fa6c332e minor modifs 2019-10-21 17:32:38 +02:00
cebc19a601
Merge Master (#69)
* Changed native into SSE4.2 in gfortran.cfg

* Fixed rm opam_installer

* Fix configure

* Improving scaling of pt2 with network

* Router/dealer in qp_tunnel

* Reduced size of qp2.png

* Exclude temp files in tar

* Introduce NO_CACHE in configure for daily test

* Faster determinants in OCaml

* We always give max 10k dets in qp_edit. Read-only if more

* Fixed save_natorb

* Fixing bug in qp_edit

* Comments

* Biblio (#61)

* Biblio (#62)

* Update biblio

* Update paper

* Journal missing in research.bib

* Added paper

* Fixed Pierre Francois

* Checking number of electrons in MOs

* Biblio (#64)

* Update biblio

* Update paper

* Journal missing in research.bib

* Added paper

* Fixed Pierre Francois

* 2 papers

* Fixed 6-31G and quickstart (#65)

* Fixed 6-31 basis sets

* Bug in quickstart

* Biblio (#66)

* Bugfix (#67)

* Fixing opam installation

* Fixed 6-31 basis sets

* Bug in quickstart

* Use irpf90 v1.7.6

* Fix IRPF90 Path
2019-10-21 16:45:00 +02:00
af01bbe2d5
Merge branch 'dev-lct' into master 2019-10-21 15:06:09 +02:00
Emmanuel Giner LCT
bfe52ed56f fixed bug in HF_exchange 2019-09-26 17:03:47 +02:00
Emmanuel Giner LCT
c8cd161162 trying to fix the casscf 2019-09-18 13:55:16 +02:00
Emmanuel Giner LCT
2e32cd2267 changed some radiis for DFT 2019-08-30 20:00:29 +02:00
Emmanuel Giner LCT
879a83f1f7 Merge branch 'dev-lct' of https://github.com/QuantumPackage/qp2 into dev-lct 2019-08-30 16:31:17 +02:00
Emmanuel Giner LCT
bee191ee28 working on casscf 2019-08-30 16:30:50 +02:00
4a5806a642 Comments 2019-08-26 23:12:31 +02:00
cc2e58448e Fixed save_natorb 2019-08-23 15:52:10 +02:00
d1c0d179dc We always give max 10k dets in qp_edit. Read-only if more 2019-08-22 19:43:34 +02:00
00f7397a47 Faster determinants in OCaml 2019-08-22 01:03:08 +02:00
0950d03f09 Improving scaling of pt2 with network 2019-07-31 20:56:00 +02:00
3a6e9b7a05 Merge branch 'dev' into casscf 2019-07-24 13:19:20 +02:00
d8e28e4106 Merge branch 'dev' into dev-lct 2019-07-24 13:18:47 +02:00
133a05c683 Merge branch 'dev' into dev-lcpq 2019-07-24 13:18:23 +02:00
2db0173057 Merge branch 'master' into dev 2019-07-24 13:17:04 +02:00
bf96d8c0c8 Renamed disk_access_nuclear_repulsion 2019-07-23 14:54:03 +02:00
Emmanuel Giner LCT
dfd5f25af7 put the openmp 2rdm 2019-07-16 19:51:53 +02:00
Emmanuel Giner LCT
33b38b5d78 fixed generators problem for cisd in casscf 2019-07-15 15:47:48 +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
d9a88399d1 Merge branch 'master' into dev 2019-07-09 17:15:41 +02:00
e0b06889c8 Cleaning 2019-07-09 17:15:30 +02:00
3763767f77 Fix bug with deterministic PT2 2019-07-09 13:40:06 +02:00
Emmanuel Giner
e7834fa7c5 beginning to make work 2019-07-08 13:13:48 +02:00
3f69f95275 Optimized Hessian 2019-07-06 02:17:07 +02:00
970fd8837a OpenMP in Hessian 2019-07-06 01:04:50 +02:00
a744bc30d4 Fast 4-idx transformation 2019-07-05 23:54:08 +02:00
0336738109 Working on fast integrals 2019-07-05 18:50:22 +02:00
Emmanuel Giner
53eb7f5531 compiles 2019-07-05 15:48:31 +02:00
Emmanuel Giner
b1c7c121b2 working on pert rdms 2019-07-05 15:39:27 +02:00
Emmanuel Giner
25b20651ba fixed compilation bugs 2019-07-05 13:36:53 +02:00
Emmanuel Giner
fd118fcc75 beginning to compute perturbative rdm 2019-07-05 13:05:11 +02:00
Emmanuel Giner
62f82b03c0 OPENMP TWO-RDM 2019-07-05 10:31:02 +02:00
Emmanuel Giner
e3779e3c63 bug fixed in openmp 2 rdms 2019-07-04 18:04:43 +02:00
Emmanuel Giner
887afe97b4 two rdm seems to work with buffer, ready for openmp 2019-07-04 17:34:56 +02:00
Emmanuel Giner
59aaf3806d the alpha/beta single work 2019-07-04 16:43:08 +02:00
Emmanuel Giner
919662ee0b beginning to rewrite two_rdm 2019-07-04 16:16:57 +02:00
Emmanuel Giner
a599079240 Merge branch 'casscf' into dev-lct 2019-07-04 14:28:34 +02:00
Emmanuel Giner LCT
55286d7889 improvement in casscf with CISD, CISDTQ and so on 2019-07-04 00:40:02 +02:00
932befb2bb Properly ordered natural MOs 2019-07-04 00:22:44 +02:00
62ef1526a2 OpenMP in bielec construction 2019-07-03 21:48:01 +02:00
721f5a662b OpenMP in 4idx 2019-07-03 21:38:40 +02:00
1018c686a9 dgemm 2019-07-03 20:34:09 +02:00
21dc0f5380 dgemm 2019-07-03 08:58:30 +02:00
0c2bf90cc5 DGEMM in 4-idx natorb 2019-07-03 01:08:48 +02:00
05df77ddb8 Fixed previous commit 2019-07-02 23:30:36 +02:00
1db247b27e n_core -> n_core_inactive 2019-07-02 22:52:47 +02:00
e69b2d6b25 Cleaning in bitmasks 2019-07-02 13:13:40 +02:00
Emmanuel Giner LCT
c6e59030de all states 2rdm work 2019-07-02 08:55:51 +02:00
Emmanuel Giner LCT
7df2c2a20c trying to do stuffs in multi state rdms 2019-07-01 18:30:23 +02:00
Emmanuel Giner LCT
39da8cad5b renamed two-rdm for explicit separation between all states and state average 2019-07-01 17:49:31 +02:00
Emmanuel Giner LCT
18ef6ab116 adding all states routines properly 2019-07-01 17:33:11 +02:00
e42a4d8fc5 Minor changes 2019-07-01 17:20:09 +02:00
Emmanuel Giner LCT
3abbef9364 Merge remote-tracking branch 'origin/casscf' into dev-lct 2019-07-01 15:32:50 +02:00
Emmanuel Giner LCT
81e9590f86 added some missing files 2019-07-01 15:30:40 +02:00
Emmanuel Giner
3c9728be99 comments 2019-06-29 17:34:20 +02:00
Emmanuel Giner
57eabff675 added documentation for the two-rdm 2019-06-29 17:29:32 +02:00
Emmanuel Giner
78fe995f55 getting there with active orbitals 2019-06-28 20:45:07 +02:00
eginer
de7e1f7095 added test for energy 2019-06-28 16:51:16 +02:00
eginer
c90c49b56c beginning to do it directly in physicist 2019-06-28 15:55:32 +02:00
eginer
e9724fa8c7 beginning to work on general routine for 2rdm 2019-06-28 15:17:04 +02:00
4445ac6c60 Merge branch 'casscf' of github.com:QuantumPackage/qp2 into casscf 2019-06-28 01:16:12 +02:00
d742bdd655 Cleaning 2019-06-28 00:06:51 +02:00
a4d2e39978 Minor fix 2019-06-28 00:04:12 +02:00
ae3a4929b6 Using fast 2RDM s 2019-06-27 23:59:21 +02:00
82bbf95fea Fixed small bugs 2019-06-27 23:46:30 +02:00
92e44f53ba Fixed small bugs 2019-06-27 23:06:35 +02:00
3e38912dcb indentation 2019-06-27 22:52:32 +02:00
Emmanuel Giner
9bb66d5b3a added the RDMS 2019-06-27 18:23:28 +02:00
2ef517488c Optimized 1rdm 2019-06-26 01:43:16 +02:00
a128c20afa CASSCF works 2019-06-26 00:58:17 +02:00
5902f3231e Cleaned neworbs 2019-06-26 00:23:23 +02:00
6531181316 More cleaning 2019-06-25 19:10:50 +02:00
26be853c18 Cleaning 2019-06-25 18:53:48 +02:00
328ab2dadf All programs merged. Iterations not working 2019-06-24 17:03:27 +02:00
d29f82c080 CAS-CI and wdens merged 2019-06-24 16:42:16 +02:00
33f070ab04 CAS-CI works 2019-06-24 15:37:09 +02:00
2f340f4841 CAS-CI with no vvvv 2019-06-24 15:32:26 +02:00
03003690ed Documentation 2019-06-21 12:08:58 +02:00
e6eb789ab3 Dev lcpq (#49)
* Add energy components

* Fixed beta_rs

* Update do_single_excitation
2019-06-17 17:12:17 -05:00
72f920e111 Update do_single_excitation 2019-06-17 19:21:01 +02:00
Emmanuel Giner LCT
a035f42c76 modified scan 2019-06-17 11:59:19 +02:00
Emmanuel Giner LCT
5d4a51d287 Merge branch 'dev-lct' of https://github.com/QuantumPackage/qp2 into dev-lct 2019-06-17 11:37:28 +02:00
Emmanuel Giner LCT
7bb0f7d963 working on scan 2019-06-17 11:37:15 +02:00
9717223a4d Fixed beta_rs 2019-06-17 09:44:01 +02:00
5cb411d364 Add energy components 2019-06-17 09:39:05 +02:00
Emmanuel Giner LCT
f877b41ef5 added kinetic density 2019-06-15 00:45:51 +02:00
Emmanuel Giner LCT
35f7f7b773 added scan functional 2019-06-15 00:45:51 +02:00
191d8ff0af Added qp_tunnel 2019-06-15 00:43:09 +02:00
6479c294e8 Updated documentation 2019-06-15 00:29:13 +02:00
Emmanuel Giner LCT
a6bff0220f added kinetic density 2019-06-13 19:07:01 +02:00
Emmanuel Giner LCT
244b130a72 added scan functional 2019-06-13 15:58:04 +02:00
Emmanuel Giner LCT
de0802a56d Merge branch 'dev-lcpq' into dev-lct 2019-06-08 16:39:38 +02:00
Emmanuel Giner LCT
ff4f6d1c98 modifs in ec_lyp 2019-06-08 16:39:12 +02:00
c7dedf49ed More efficient multi-state selection 2019-06-08 15:14:57 +02:00
c7ef5fc8c7 Fixed tests 2019-06-05 18:57:17 +02:00
3c6b417ae7 Type conversion 2019-06-05 18:00:04 +02:00
8a127a9bab added selection_weight to fci slave 2019-06-05 17:34:36 +02:00
b71579ab43 Moved print_e_components 2019-06-05 16:17:53 +02:00
7c285bddf3 Printing of components of energy: 2019-06-05 15:38:05 +02:00
453cfa0b65 Improved weights 2019-06-05 15:07:36 +02:00
Emmanuel Giner LCT
71c186e67a added gradients of the squared of the total density 2019-06-04 19:35:09 +02:00
04ca07a540 Modified weighted selection for exp 2019-06-04 18:13:52 +02:00
f514ba0acd Fixed bug in deterministic variance 2019-06-04 18:11:50 +02:00
bd9816d6e3 Fixed ZMQ stalling because of pseudo_sym 2019-06-04 18:10:56 +02:00
6455b281ff Compiles 2019-06-04 11:56:06 +02:00
a1c9ec2503 Merge branch 'dev-lcpq' of github.com:QuantumPackage/qp2 into dev-lcpq 2019-06-04 11:39:11 +02:00
4a72ca6b12 Added switch for multiple selection weights, including variance 2019-06-04 11:20:00 +02:00
ce0a5f4e70 Added selection factor 2019-06-04 11:16:20 +02:00
e53e7585f9 Fixed rPT2 small bug 2019-06-04 11:15:43 +02:00
fedc20dc31 rPT2 matching instead of pt2 matching 2019-06-04 11:14:42 +02:00
Barthelemy Pradines LCT
4093466b95 fixed little bug 2019-05-31 17:43:05 +02:00
Barthelemy Pradines LCT
419681278b Merge branch 'dev-lct' of https://github.com/QuantumPackage/qp2 into dev-lct 2019-05-31 17:37:43 +02:00
Barthelemy Pradines LCT
e13175e328 added regular_range_Hartree_operator 2019-05-31 17:36:16 +02:00
Emmanuel Giner LCT
f343b5c00a Merge branch 'dev-lcpq' into dev-lct 2019-05-31 15:35:35 +02:00
Emmanuel Giner LCT
9acc90d659 Merge branch 'dev-lct' of https://github.com/QuantumPackage/qp2 into dev-lct 2019-05-31 15:35:01 +02:00
Emmanuel Giner LCT
76ead1cdfb added ec_lyp 2019-05-28 19:31:47 +02:00
96c17686b4 fixed bugs with dummy atom and becke grid 2019-05-28 18:49:21 +02:00
714d53363e Update documentation and qp_set_frozne_core 2019-05-28 15:39:11 +02:00
7bc6c7e709 Fixed tests 2019-05-28 15:39:11 +02:00
926378c1bc Fixed tests 2019-05-28 15:39:11 +02:00
f74e57ddef Fixing travis 2019-05-28 15:39:11 +02:00
3d70b0f9c2 Deterministic PT2 for < 1000 dets 2019-05-28 15:39:09 +02:00
b5111d0f62 Update documentation and qp_set_frozne_core 2019-05-28 10:23:50 +02:00
2a2d1050b5 Fixed tests 2019-05-27 19:03:58 +02:00
d1716a8994 Fixed tests 2019-05-27 18:11:21 +02:00
Barthelemy Pradines LCT
da51f0960b Merge branch 'dev-lct' of https://github.com/QuantumPackage/qp2 into dev-lct 2019-05-27 15:17:26 +02:00
Barthelemy Pradines LCT
6584a0c707 added missing dependency inao_two_e_erf_ints/two_e_integrals_erf.irp.f 2019-05-27 15:17:10 +02:00
e6a42a950b Fixing travis 2019-05-27 12:08:51 +02:00
7ddc21ee5b Deterministic PT2 for < 1000 dets 2019-05-27 12:08:51 +02:00
122650e6d9 Dynamic weights for better selection 2019-05-27 12:08:50 +02:00
89843eaf0b Error msg 2019-05-27 12:08:50 +02:00
4a99ad8252 Removed test in reverse 2019-05-27 12:08:31 +02:00
b086a3a33c Commented index_reverse and acceleration 2019-05-27 12:08:31 +02:00
Pierre Loos
5e732b0f61 modified stuffs 2019-05-23 16:06:37 +02:00
Emmanuel Giner LCT
35cdb13bd4 added some stuffs for getting the bielec integrals 2019-05-20 08:54:39 +02:00
Emmanuel Giner LCT
a7c1a04840 added get integral ao with two index only 2019-05-16 12:18:43 +02:00
9f7b159fe1 Merge branch 'dev-lct' into dev-lcpq 2019-05-15 16:17:26 +02:00
098643d22f Dynamic weights for better selection 2019-05-15 12:29:39 +02:00
662d141cd3 Error msg 2019-05-15 11:16:59 +02:00
Emmanuel Giner LCT
7e679b11b1 modified core_inact_act_virt.irp.f 2019-05-10 16:00:04 +02:00
Emmanuel Giner LCT
cc578279e7 added rotate mos 2019-05-09 23:58:36 +02:00
eginer
0d2a2fe327 pseudo check of the symmetry 2019-04-26 17:56:57 +02:00
eginer
4fd5c4b75b added check_sym 2019-04-26 17:32:52 +02:00
eginer
0b3c2804a2 added check_sym 2019-04-26 17:31:15 +02:00
1a9698301d Removed test in reverse 2019-04-10 18:55:01 +02:00
178a8f5760 Commented index_reverse and acceleration 2019-04-10 17:19:44 +02:00
Emmanuel Giner
400427157d added the definition of the input density in the AO basis 2019-04-09 00:10:01 +02:00
Emmanuel Giner
1228effa85 minor modifs 2019-04-08 16:15:13 +02:00
Emmanuel Giner
d616e9c566 add normalize_dm 2019-03-27 18:29:08 +01:00
Emmanuel Giner
2cd5694e0f fixed bug for X atoms in grid DFT 2019-03-27 13:14:55 +01:00
Emmanuel Giner
02968f569e fixed bug for dummy atoms X 2019-03-27 12:56:32 +01:00
Emmanuel Giner
24acfa6938 Merge branch 'dev' into dev-lct 2019-03-21 00:14:17 +01:00
Emmanuel Giner
dec1fe10ba Merge remote-tracking branch 'origin/dev' into dev-lct 2019-03-21 00:07:03 +01:00
8709ea8202 Fixed triplet 2019-03-20 13:39:04 +01:00
dc5568c1cb Fixed selection for multiple states 2019-03-20 12:49:12 +01:00
Emmanuel Giner
b60c235623 added no core densities 2019-03-19 17:09:36 +01:00
f4e305c0a4 Doc' 2019-03-13 15:56:44 +01:00
9dd8e5b886 Merge branch 'dev' into dev-lcpq 2019-03-13 15:51:31 +01:00
515925dd7c Merge branch 'master' into dev 2019-03-13 15:50:45 +01:00
a145334269 Removed Core from qp_run 2019-03-13 14:44:21 +01:00
a38148cc4d
run_slave_cipsi was wrongly commented out 2019-03-13 14:42:07 +01:00
Emmanuel Giner
e553d8c5ba merging 2019-03-12 16:28:51 +01:00
Emmanuel Giner
e124406413 bug fixed in dev-lct 2019-03-12 16:27:48 +01:00
eginer
1f647c595d added swap_mos.irp.f 2019-03-11 12:22:44 +01:00
Emmanuel Giner
8705a7d5f7 added sort_by_fock_energies.irp.f 2019-03-08 18:12:15 +01:00
Barthélémy Pradines
adbb78a5ff fixed h_core energy for multistate 2019-03-08 16:14:43 +01:00
Anthony Scemama
8b22e38c9c
Develop (#15)
* fixed laplacian of aos

* corrected the laplacians of aos

* added dft_one_e

* added new feature for new dft functionals

* changed the configure to add new functionals

* changed the configure

* added dft_one_e/README.rst

* added README.rst in new_functionals

* added source/programmers_guide/new_ks.rst

* Thesis Yann

* Added gmp installation in configure

* improved qp_e_conv_fci

* Doc

* Typos

* Added variance_max

* Fixed completion in qp_create

* modif TODO

* fixed DFT potential for n_states gt 1

* improved pot pbe

* trying to improve sr PBE

* fixed potential pbe

* fixed the vxc smashed for pbe sr and normal

* Comments in selection

* bug fixed by peter

* Fixed bug with zero beta electrons

* Update README.rst

* Update e_xc_new_func.irp.f

* Update links.rst

* Update quickstart.rst

* Update quickstart.rst

* updated cipsi

* Fixed energies of non-expected s2 (#9)

* Moved diag_algorithm in Davdison

* Add print_ci_vector in tools (#11)

* Fixed energies of non-expected s2

* Moved diag_algorithm in Davdison

* Fixed travis

* Added print_ci_vector

* Documentation

* Cleaned qp_set_mo_class.ml

* Removed Core in taskserver

* Merge develop-toto and manus (#12)

* Fixed energies of non-expected s2

* Moved diag_algorithm in Davdison

* Fixed travis

* Added print_ci_vector

* Documentation

* Cleaned qp_set_mo_class.ml

* Removed Core in taskserver

* Frozen core for heavy atoms

* Improved molden module

* In sync with manus

* Fixed some of the documentation errors

* Develop toto (#13)

* Fixed energies of non-expected s2

* Moved diag_algorithm in Davdison

* Fixed travis

* Added print_ci_vector

* Documentation

* Cleaned qp_set_mo_class.ml

* Removed Core in taskserver

* Frozen core for heavy atoms

* Improved molden module

* In sync with manus

* Fixed some of the documentation errors

* Develop manus (#14)

* modified printing for rpt2

* Comment

* Fixed plugins

* Scripting for functionals

* Documentation

* Develop (#10)

* fixed laplacian of aos

* corrected the laplacians of aos

* added dft_one_e

* added new feature for new dft functionals

* changed the configure to add new functionals

* changed the configure

* added dft_one_e/README.rst

* added README.rst in new_functionals

* added source/programmers_guide/new_ks.rst

* Thesis Yann

* Added gmp installation in configure

* improved qp_e_conv_fci

* Doc

* Typos

* Added variance_max

* Fixed completion in qp_create

* modif TODO

* fixed DFT potential for n_states gt 1

* improved pot pbe

* trying to improve sr PBE

* fixed potential pbe

* fixed the vxc smashed for pbe sr and normal

* Comments in selection

* bug fixed by peter

* Fixed bug with zero beta electrons

* Update README.rst

* Update e_xc_new_func.irp.f

* Update links.rst

* Update quickstart.rst

* Update quickstart.rst

* updated cipsi

* Fixed energies of non-expected s2 (#9)

* Moved diag_algorithm in Davdison

* some modifs

* modified gfortran_debug.cfg

* fixed automatization of functionals

* modified e_xc_general.irp.f

* minor modifs in ref_bitmask.irp.f

* modifying functionals

* rs_ks_scf and ks_scf compiles with the automatic handling of functionals

* removed prints

* fixed configure

* fixed the new functionals

* Merge toto

* modified automatic functionals

* Changed python into python2

* from_xyz suppressed

* Cleaning repo

* Update README.md

* Update README.md

* Contributors

* Update GITHUB.md

* bibtex
2019-03-07 16:29:06 +01:00
Anthony Scemama
49e9488f62
Develop (#10)
* fixed laplacian of aos

* corrected the laplacians of aos

* added dft_one_e

* added new feature for new dft functionals

* changed the configure to add new functionals

* changed the configure

* added dft_one_e/README.rst

* added README.rst in new_functionals

* added source/programmers_guide/new_ks.rst

* Thesis Yann

* Added gmp installation in configure

* improved qp_e_conv_fci

* Doc

* Typos

* Added variance_max

* Fixed completion in qp_create

* modif TODO

* fixed DFT potential for n_states gt 1

* improved pot pbe

* trying to improve sr PBE

* fixed potential pbe

* fixed the vxc smashed for pbe sr and normal

* Comments in selection

* bug fixed by peter

* Fixed bug with zero beta electrons

* Update README.rst

* Update e_xc_new_func.irp.f

* Update links.rst

* Update quickstart.rst

* Update quickstart.rst

* updated cipsi

* Fixed energies of non-expected s2 (#9)

* Moved diag_algorithm in Davdison
2019-02-22 19:19:58 +01:00
Anthony Scemama
f6e5b4aeef
Delete mo_energy_expval.irp.broken 2019-02-18 15:05:38 +01:00
489f9bd969 Fixed hf_energy 2019-02-06 16:49:32 +01:00
2016edd734 Added test 2019-02-05 22:15:29 +01:00
9babb038dc Fixed davidson ZMQ termination 2019-02-05 18:44:03 +01:00
5a8a4fb37e Fixed wrong Assert 2019-02-05 18:31:11 +01:00
e7267463c8 Fixed u0Hu0 2019-02-05 12:02:50 +01:00
60255980e9 Mono -> Single 2019-02-04 23:51:09 +01:00
37fe028626 Fixed travis 2019-02-04 23:23:08 +01:00
75b50cf4d6 Fixed Travis 2019-02-04 19:33:15 +01:00
acab743773 Distributed only when Ndet > 100 000 2019-02-04 18:21:21 +01:00
f37f7ae87a Removed SOP as default 2019-02-04 15:40:24 +01:00
df3a4fce2b Optimized communications 2019-02-04 13:20:24 +01:00
dd14a4f50d Better handling of pt2 tasks 2019-02-03 17:30:28 +01:00
ca26262907 Type error in sending 2019-01-31 17:57:36 +01:00
e62dd629c4 Longer tasks 2019-01-31 17:43:06 +01:00
d76f39527d Update mini in slaves 2019-01-31 17:28:54 +01:00
8bd05b2c3f Asynchronous ZMQ 2019-01-31 17:23:47 +01:00
3cf722374b Improved openmp in selection 2019-01-31 11:57:46 +01:00
9b0d38fb7b Reduced RAM in pt2 slaves 2019-01-31 11:26:13 +01:00
4289859204 Introduced HF denominator 2019-01-31 11:20:17 +01:00
55baae2e11 Doc 2019-01-30 17:23:49 +01:00
876c9d5fb4 Merge branch 'develop' of https://github.com/QuantumPackage/qp2 into develop 2019-01-30 11:11:34 +01:00
7521d3da46 Folder -> directory 2019-01-29 23:10:00 +01:00
8f4450f8c5 Reduced ZMQ buffers 2019-01-29 21:48:59 +01:00
f4bff28cd1 Warnings in documentation 2019-01-29 17:09:08 +01:00
7fc9d2540f Fixing travis 2019-01-28 22:01:50 +01:00
c35594edd3 Fixing Davidson 2019-01-28 13:00:59 +01:00
0c88a04ec8 Tuned pt2_F 2019-01-28 12:46:08 +01:00
89d3f6312d Fixing Davidson 2019-01-27 22:43:44 +01:00
29ec5aeea3 Fixed tests 2019-01-27 22:12:25 +01:00
dcbce52da1 Fixed Davidson 2019-01-27 21:58:36 +01:00
cd79047f1c Fixing Davidson 2019-01-27 19:04:20 +01:00
318b1af239 Fixing Davidson 2019-01-26 19:13:31 +01:00
f1e14f0851 Fixing Davidson 2019-01-26 12:37:25 +01:00
63fcb619aa Fixing MPI Davidson 2019-01-26 11:29:57 +01:00
de1ea90b1e Fixed memory in pt2 slaves 2019-01-26 10:56:39 +01:00
263b724e1a Fixing large parallel runs 2019-01-26 10:34:22 +01:00
0992b52dcf Added error messages in davidson slave 2019-01-25 17:02:44 +01:00
f830999041 Included documentation 2019-01-25 14:54:38 +01:00
24d9745056 Initial commit 2019-01-25 11:39:31 +01:00