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1374 Commits

Author SHA1 Message Date
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
Anthony Scemama
932befb2bb Properly ordered natural MOs 2019-07-04 00:22:44 +02:00
Anthony Scemama
62ef1526a2 OpenMP in bielec construction 2019-07-03 21:48:01 +02:00
Anthony Scemama
721f5a662b OpenMP in 4idx 2019-07-03 21:38:40 +02:00
Anthony Scemama
1018c686a9 dgemm 2019-07-03 20:34:09 +02:00
Anthony Scemama
21dc0f5380 dgemm 2019-07-03 08:58:30 +02:00
Anthony Scemama
0c2bf90cc5 DGEMM in 4-idx natorb 2019-07-03 01:08:48 +02:00
Anthony Scemama
05df77ddb8 Fixed previous commit 2019-07-02 23:30:36 +02:00
Anthony Scemama
1db247b27e n_core -> n_core_inactive 2019-07-02 22:52:47 +02:00
Anthony Scemama
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
Anthony Scemama
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
Anthony Scemama
4445ac6c60 Merge branch 'casscf' of github.com:QuantumPackage/qp2 into casscf 2019-06-28 01:16:12 +02:00
Anthony Scemama
d742bdd655 Cleaning 2019-06-28 00:06:51 +02:00
Anthony Scemama
a4d2e39978 Minor fix 2019-06-28 00:04:12 +02:00
Anthony Scemama
ae3a4929b6 Using fast 2RDM s 2019-06-27 23:59:21 +02:00
Anthony Scemama
82bbf95fea Fixed small bugs 2019-06-27 23:46:30 +02:00
Anthony Scemama
92e44f53ba Fixed small bugs 2019-06-27 23:06:35 +02:00
Anthony Scemama
3e38912dcb indentation 2019-06-27 22:52:32 +02:00
Emmanuel Giner
9bb66d5b3a added the RDMS 2019-06-27 18:23:28 +02:00
Anthony Scemama
2ef517488c Optimized 1rdm 2019-06-26 01:43:16 +02:00
Anthony Scemama
a128c20afa CASSCF works 2019-06-26 00:58:17 +02:00
Anthony Scemama
5902f3231e Cleaned neworbs 2019-06-26 00:23:23 +02:00
Anthony Scemama
6531181316 More cleaning 2019-06-25 19:10:50 +02:00
Anthony Scemama
26be853c18 Cleaning 2019-06-25 18:53:48 +02:00
Anthony Scemama
328ab2dadf All programs merged. Iterations not working 2019-06-24 17:03:27 +02:00
Anthony Scemama
d29f82c080 CAS-CI and wdens merged 2019-06-24 16:42:16 +02:00
Anthony Scemama
33f070ab04 CAS-CI works 2019-06-24 15:37:09 +02:00
Anthony Scemama
2f340f4841 CAS-CI with no vvvv 2019-06-24 15:32:26 +02:00
Anthony Scemama
03003690ed Documentation 2019-06-21 12:08:58 +02:00
Anthony Scemama
e6eb789ab3 Dev lcpq (#49) 
* Add energy components

* Fixed beta_rs

* Update do_single_excitation
 2019-06-17 17:12:17 -05:00
Anthony Scemama
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
Anthony Scemama
9717223a4d Fixed beta_rs 2019-06-17 09:44:01 +02:00
Anthony Scemama
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
Anthony Scemama
191d8ff0af Added qp_tunnel 2019-06-15 00:43:09 +02:00
Anthony Scemama
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
Anthony Scemama
c7dedf49ed More efficient multi-state selection 2019-06-08 15:14:57 +02:00
Anthony Scemama
c7ef5fc8c7 Fixed tests 2019-06-05 18:57:17 +02:00
Anthony Scemama
3c6b417ae7 Type conversion 2019-06-05 18:00:04 +02:00
Anthony Scemama
8a127a9bab added selection_weight to fci slave 2019-06-05 17:34:36 +02:00
Anthony Scemama
b71579ab43 Moved print_e_components 2019-06-05 16:17:53 +02:00
Anthony Scemama
7c285bddf3 Printing of components of energy: 2019-06-05 15:38:05 +02:00
Anthony Scemama
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
Anthony Scemama
04ca07a540 Modified weighted selection for exp 2019-06-04 18:13:52 +02:00
Anthony Scemama
f514ba0acd Fixed bug in deterministic variance 2019-06-04 18:11:50 +02:00
Anthony Scemama
bd9816d6e3 Fixed ZMQ stalling because of pseudo_sym 2019-06-04 18:10:56 +02:00
Anthony Scemama
6455b281ff Compiles 2019-06-04 11:56:06 +02:00
Anthony Scemama
a1c9ec2503 Merge branch 'dev-lcpq' of github.com:QuantumPackage/qp2 into dev-lcpq 2019-06-04 11:39:11 +02:00
Anthony Scemama
4a72ca6b12 Added switch for multiple selection weights, including variance 2019-06-04 11:20:00 +02:00
Anthony Scemama
ce0a5f4e70 Added selection factor 2019-06-04 11:16:20 +02:00
Anthony Scemama
e53e7585f9 Fixed rPT2 small bug 2019-06-04 11:15:43 +02:00
Anthony Scemama
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
Anthony Scemama
96c17686b4 fixed bugs with dummy atom and becke grid 2019-05-28 18:49:21 +02:00
Anthony Scemama
714d53363e Update documentation and qp_set_frozne_core 2019-05-28 15:39:11 +02:00
Anthony Scemama
7bc6c7e709 Fixed tests 2019-05-28 15:39:11 +02:00
Anthony Scemama
926378c1bc Fixed tests 2019-05-28 15:39:11 +02:00
Anthony Scemama
f74e57ddef Fixing travis 2019-05-28 15:39:11 +02:00
Anthony Scemama
3d70b0f9c2 Deterministic PT2 for < 1000 dets 2019-05-28 15:39:09 +02:00
Anthony Scemama
b5111d0f62 Update documentation and qp_set_frozne_core 2019-05-28 10:23:50 +02:00
Anthony Scemama
2a2d1050b5 Fixed tests 2019-05-27 19:03:58 +02:00
Anthony Scemama
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
Anthony Scemama
e6a42a950b Fixing travis 2019-05-27 12:08:51 +02:00
Anthony Scemama
7ddc21ee5b Deterministic PT2 for < 1000 dets 2019-05-27 12:08:51 +02:00
Anthony Scemama
122650e6d9 Dynamic weights for better selection 2019-05-27 12:08:50 +02:00
Anthony Scemama
89843eaf0b Error msg 2019-05-27 12:08:50 +02:00
Anthony Scemama
4a99ad8252 Removed test in reverse 2019-05-27 12:08:31 +02:00
Anthony Scemama
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
Anthony Scemama
9f7b159fe1 Merge branch 'dev-lct' into dev-lcpq 2019-05-15 16:17:26 +02:00
Anthony Scemama
098643d22f Dynamic weights for better selection 2019-05-15 12:29:39 +02:00
Anthony Scemama
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
Anthony Scemama
1a9698301d Removed test in reverse 2019-04-10 18:55:01 +02:00
Anthony Scemama
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
Anthony Scemama
8709ea8202 Fixed triplet 2019-03-20 13:39:04 +01:00
Anthony Scemama
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
Anthony Scemama
f4e305c0a4 Doc' 2019-03-13 15:56:44 +01:00
Anthony Scemama
9dd8e5b886 Merge branch 'dev' into dev-lcpq 2019-03-13 15:51:31 +01:00
Anthony Scemama
515925dd7c Merge branch 'master' into dev 2019-03-13 15:50:45 +01:00
Anthony Scemama
a145334269 Removed Core from qp_run 2019-03-13 14:44:21 +01:00
Anthony Scemama
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
Anthony Scemama
489f9bd969 Fixed hf_energy 2019-02-06 16:49:32 +01:00
Anthony Scemama
2016edd734 Added test 2019-02-05 22:15:29 +01:00
Anthony Scemama
9babb038dc Fixed davidson ZMQ termination 2019-02-05 18:44:03 +01:00
Anthony Scemama
5a8a4fb37e Fixed wrong Assert 2019-02-05 18:31:11 +01:00
Anthony Scemama
e7267463c8 Fixed u0Hu0 2019-02-05 12:02:50 +01:00
Anthony Scemama
60255980e9 Mono -> Single 2019-02-04 23:51:09 +01:00
Anthony Scemama
37fe028626 Fixed travis 2019-02-04 23:23:08 +01:00
Anthony Scemama
75b50cf4d6 Fixed Travis 2019-02-04 19:33:15 +01:00
Anthony Scemama
acab743773 Distributed only when Ndet > 100 000 2019-02-04 18:21:21 +01:00
Anthony Scemama
f37f7ae87a Removed SOP as default 2019-02-04 15:40:24 +01:00
Anthony Scemama
df3a4fce2b Optimized communications 2019-02-04 13:20:24 +01:00
Anthony Scemama
dd14a4f50d Better handling of pt2 tasks 2019-02-03 17:30:28 +01:00
Anthony Scemama
ca26262907 Type error in sending 2019-01-31 17:57:36 +01:00
Anthony Scemama
e62dd629c4 Longer tasks 2019-01-31 17:43:06 +01:00
Anthony Scemama
d76f39527d Update mini in slaves 2019-01-31 17:28:54 +01:00
Anthony Scemama
8bd05b2c3f Asynchronous ZMQ 2019-01-31 17:23:47 +01:00
Anthony Scemama
3cf722374b Improved openmp in selection 2019-01-31 11:57:46 +01:00
Anthony Scemama
9b0d38fb7b Reduced RAM in pt2 slaves 2019-01-31 11:26:13 +01:00
Anthony Scemama
4289859204 Introduced HF denominator 2019-01-31 11:20:17 +01:00
Anthony Scemama
55baae2e11 Doc 2019-01-30 17:23:49 +01:00
Anthony Scemama
876c9d5fb4 Merge branch 'develop' of https://github.com/QuantumPackage/qp2 into develop 2019-01-30 11:11:34 +01:00
Anthony Scemama
7521d3da46 Folder -> directory 2019-01-29 23:10:00 +01:00
Anthony Scemama
8f4450f8c5 Reduced ZMQ buffers 2019-01-29 21:48:59 +01:00
Anthony Scemama
f4bff28cd1 Warnings in documentation 2019-01-29 17:09:08 +01:00
Anthony Scemama
7fc9d2540f Fixing travis 2019-01-28 22:01:50 +01:00
Anthony Scemama
c35594edd3 Fixing Davidson 2019-01-28 13:00:59 +01:00
Anthony Scemama
0c88a04ec8 Tuned pt2_F 2019-01-28 12:46:08 +01:00
Anthony Scemama
89d3f6312d Fixing Davidson 2019-01-27 22:43:44 +01:00
Anthony Scemama
29ec5aeea3 Fixed tests 2019-01-27 22:12:25 +01:00
Anthony Scemama
dcbce52da1 Fixed Davidson 2019-01-27 21:58:36 +01:00
Anthony Scemama
cd79047f1c Fixing Davidson 2019-01-27 19:04:20 +01:00
Anthony Scemama
318b1af239 Fixing Davidson 2019-01-26 19:13:31 +01:00
Anthony Scemama
f1e14f0851 Fixing Davidson 2019-01-26 12:37:25 +01:00
Anthony Scemama
63fcb619aa Fixing MPI Davidson 2019-01-26 11:29:57 +01:00
Anthony Scemama
de1ea90b1e Fixed memory in pt2 slaves 2019-01-26 10:56:39 +01:00
Anthony Scemama
263b724e1a Fixing large parallel runs 2019-01-26 10:34:22 +01:00
Anthony Scemama
0992b52dcf Added error messages in davidson slave 2019-01-25 17:02:44 +01:00
Anthony Scemama
f830999041 Included documentation 2019-01-25 14:54:38 +01:00
Anthony Scemama
24d9745056 Initial commit 2019-01-25 11:39:31 +01:00