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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-11-13 01:23:52 +01:00
Commit Graph

25 Commits

Author SHA1 Message Date
a0e55498da Fixed never stopping FCI 2020-04-06 00:03:59 +02:00
328672f6be Comments 2019-10-30 15:28:46 +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
82bbf95fea Fixed small bugs 2019-06-27 23:46:30 +02:00
8a127a9bab added selection_weight to fci slave 2019-06-05 17:34:36 +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
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
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
75b50cf4d6 Fixed Travis 2019-02-04 19:33:15 +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
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
f4bff28cd1 Warnings in documentation 2019-01-29 17:09:08 +01:00
0c88a04ec8 Tuned pt2_F 2019-01-28 12:46:08 +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