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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-06-02 02:35:18 +02:00
Commit Graph

13 Commits

Author SHA1 Message Date
eginer
5bd19df0bc added tc_bi_ortho 2023-02-07 17:07:49 +01:00
71693637b6 Fix normalization in qp_edit
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2022-09-15 18:12:27 +02:00
e3e4036921 Fix psi_det_size 2022-04-05 16:15:51 +02:00
41f9c8ea6b Fixed OpenMP bug in selection (slave_large) 2021-12-08 01:47:18 +01:00
23a96f54ac Multi-state Exc_max 2020-12-22 00:27:09 +01:00
50bc1b0d3c Set zeros in CIS wave functions 2020-11-11 01:27:33 +01:00
82e68255b2
Removed qmcpack specific function 2020-02-12 13:08:05 -06:00
Anouar Benali
aded338cc5 Fix for save_for_qmcpack (#72) 2020-01-02 13:17:17 -06:00
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
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
0c88a04ec8 Tuned pt2_F 2019-01-28 12:46:08 +01:00
24d9745056 Initial commit 2019-01-25 11:39:31 +01:00