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Commit Graph

509 Commits

Author SHA1 Message Date
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