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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-22 03:23:29 +01:00
Commit Graph

189 Commits

Author SHA1 Message Date
e0f17d516b Introduced pt2_type 2020-08-28 14:45:20 +02:00
7cb492ef3c Norm -> Norm^2 2020-08-23 02:07:20 +02:00
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
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
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
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
a0e55498da Fixed never stopping FCI 2020-04-06 00:03:59 +02:00
d9e2024554 Cleaning in CIPSI 2020-03-07 11:41:08 +01:00
4741f2f544 Blanks at end of line 2020-02-27 10:16:27 +01:00
c50707568c New weights in selection 2020-01-07 15:48:37 +01:00
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
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
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
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
35f7b26ec5 Fixed bug in get_d0 2019-10-29 12:15:20 +01:00
b7fc1b94a6 Fixed bug in singles 2019-10-29 01:22:42 +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
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
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
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
d8e28e4106 Merge branch 'dev' into dev-lct 2019-07-24 13:18:47 +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
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
a4d2e39978 Minor fix 2019-06-28 00:04:12 +02:00
82bbf95fea Fixed small bugs 2019-06-27 23:46:30 +02:00
2f340f4841 CAS-CI with no vvvv 2019-06-24 15:32:26 +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
453cfa0b65 Improved weights 2019-06-05 15:07:36 +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
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
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
eginer
0d2a2fe327 pseudo check of the symmetry 2019-04-26 17:56:57 +02:00
dc5568c1cb Fixed selection for multiple states 2019-03-20 12:49:12 +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
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
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
f4bff28cd1 Warnings in documentation 2019-01-29 17:09:08 +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
cd79047f1c Fixing Davidson 2019-01-27 19:04:20 +01:00
318b1af239 Fixing Davidson 2019-01-26 19:13:31 +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
24d9745056 Initial commit 2019-01-25 11:39:31 +01:00