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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-06-19 19:12:05 +02:00
Commit Graph

724 Commits

Author SHA1 Message Date
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