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mirror of https://github.com/LCPQ/quantum_package synced 2024-07-03 18:05:59 +02:00
Commit Graph

78 Commits

Author SHA1 Message Date
907d41d697 save_MRCC_wf acceleration 2018-07-25 01:34:20 +02:00
257d7004aa OpenMP in save_MRCC_wf 2018-07-25 01:13:04 +02:00
76cc05f7cd Save MRCC WF 2018-07-24 17:59:14 +02:00
256048d24f Fixed MRCC 2018-06-27 15:20:33 +02:00
9245c090e2 debugging 2018-05-22 19:11:10 +02:00
Yann Garniron
bd767bbb36 i_h_j_s2 - optimization in mrcc_sto 2018-02-26 11:33:32 +01:00
Yann Garniron
5150497318 working but super slow mrcc_sto 2018-02-20 15:51:53 +01:00
Yann Garniron
55a3af4190 Merge branch 'master' of https://github.com/scemama/quantum_package into alpha_factory 2018-02-19 17:16:31 +01:00
Yann Garniron
10ffd8f789 non-working mrcc_sto 2018-02-19 17:15:59 +01:00
218f39770c Cleaning 2018-02-16 17:29:24 +01:00
Yann Garniron
ff1ef59d32 merged with scemama 2018-02-09 09:58:19 +01:00
5f6349e7ac Generalized Davdison for dressed methods 2018-02-08 17:48:47 +01:00
Yann Garniron
80005aa36e fixed file conflict 2018-01-09 13:39:06 +01:00
Yann Garniron
863782ab79 fixed merge 2018-01-09 10:41:45 +01:00
a68f3bb909 Fixed travis 2018-01-05 18:15:34 +01:00
Anthony Scemama
87e00d415b
mrcc_zmq updated for recent changes (#57) 2017-12-18 09:34:06 +01:00
Yann Garniron
7d0af98625 mrcc_zmq updated for recent changes 2017-12-11 15:28:24 +01:00
Anthony Scemama
a846375d25
MRCC stoch (#56)
* experimental mrcc_sto

* experimental (not working) delta_cancel

* delta_cancel was uninitialized

* mrcc dressing on first column ; mrcc_stoch estimates energy from dressing

* mrcc_zmq

* checkpointed mrcc_zmq

* corrected small bias - better balanced checkpoints

* checkpoints were triggered at wrong time

* hardcoded and arbitrary target absolute error for mrcc_zmq

* removed delta_ij_cancel

* removed useless parameter coef in mrcc_part_dress_1c
2017-12-04 10:49:37 +01:00
Yann Garniron
efd37a5adc removed useless parameter coef in mrcc_part_dress_1c 2017-11-21 15:10:52 +01:00
Yann Garniron
aec9872ccb removed delta_ij_cancel 2017-11-21 14:55:31 +01:00
Yann Garniron
eb5b802bfb merged mrcc_sto 2017-11-20 11:03:58 +01:00
Yann Garniron
19f3671775 checkpointed mrcc_zmq 2017-11-06 13:18:23 +01:00
Yann Garniron
d84fbabb8d mrcc_zmq 2017-10-27 11:14:22 +02:00
Yann Garniron
b5b333904f mrcc dressing on first column ; mrcc_stoch estimates energy from dressing 2017-10-23 09:56:38 +02:00
Yann Garniron
70543a965f delta_cancel was uninitialized 2017-10-18 15:10:15 +02:00
Yann Garniron
59976b6c58 experimental (not working) delta_cancel 2017-10-17 16:05:51 +02:00
Yann Garniron
df26d62868 experimental mrcc_sto 2017-10-12 10:05:27 +02:00
c2cbe390e1 Fixed ddcc1a5 2017-06-26 20:59:59 +02:00
4cb4d5e416 Working on Slater dressing 2017-06-08 22:15:42 +02:00
5f9e60668c Fixing travis 2017-06-07 22:19:27 +02:00
df92bd52e4 Fixing travis 2017-06-07 21:56:46 +02:00
bd14aac9bf (T) 2017-06-02 01:15:29 +02:00
673747d530 Changed Primitive.ml into GaussianPrimitive.ml 2017-05-31 23:47:18 +02:00
e1dbd6795d Fixed for new IRPF90 2017-05-16 16:58:24 +02:00
Anthony Scemama
ca973a1e92 Revert "Bugs to fix (#50)" (#51)
This reverts commit 94f01c0892.
2017-04-20 08:45:56 +02:00
Anthony Scemama
94f01c0892 Bugs to fix (#50)
* Add config for knl

* Add mising readme

* Add .gitignore

* Add pseudo to qp_convert

* Working pseudo

* Dressed matrix for pt2 works for one state

* now eigenfunction of S^2

* minor modifs in printing

* Fixed the perturbation with psi_ref instead of psi_det

* Trying do really fo sin free multiple excitations

* Beginning to merge MRCC and MRPT

* final version of MRPT, at least I hope

* Fix 404: Update Zlib Url.

* Delete ifort_knl.cfg

* Update module_handler.py

* Update pot_ao_pseudo_ints.irp.f

* Update map_module.f90

* Restaure map_module.f90

* Update configure

* Update configure

* Update sort.irp.f

* Update sort.irp.f

* Update selection.irp.f

* Update selection.irp.f

* Update dressing.irp.f

* TApplencourt IRPF90 -> LCPQ

* Remove `irpf90.make` in dependency

* Update configure

* Missing PROVIDE

* Missing PROVIDE

* Missing PROVIDE

* Missing PROVIDE

* Update configure

* pouet

* density based mrpt2

* debugging FOBOCI

* Added SCF_density

* New version of FOBOCI

* added density.irp.f

* minor changes in plugins/FOBOCI/SC2_1h1p.irp.f

* added track_orb.irp.f

* minor changes

* minor modifs in FOBOCI

* med

* Minor changes

* minor changes

* strange things in MRPT

* minor modifs

mend

* Fix #185 (Graphviz API / Python 2.6)

* beginning to debug dft

* fixed the factor 2 in lebedev

* DFT integration works for non overlapping densities

* DFT begins to work with lda

* KS LDA is okay

* added core integrals

* mend

* Beginning logn range integrals

* Trying to handle two sets of integrals

* beginning to clean erf integrals

* Handling of two different mo and ao integrals map
2017-04-20 08:36:11 +02:00
2d9b3573b1 Inactives deactivated in MRCC 2017-04-13 00:47:44 +02:00
78198688ef Perturbative Triples 2017-03-23 14:48:21 +01:00
010afbc4f6 Perturbative triples deactivated 2017-03-17 12:17:05 +01:00
0aadde30a0 OMP atomic 2017-03-06 18:55:53 +01:00
8a5a671e31 Reduced error in MRCC 2017-03-03 10:41:55 +01:00
13c1b5d47c Restored symmetrization 2016-11-30 11:32:40 +01:00
f326801e56 Fixed mrcepa0_general.irp.f 2016-11-21 23:31:28 +01:00
94d7aed238 Changed symmetrization of H_mrcc 2016-11-21 23:17:43 +01:00
38c6fc7bb8 Implemented dressed S2 matrix 2016-11-18 19:17:34 +01:00
80d0a9420e Corrected some bugs in MRCC 2016-11-14 23:57:23 +01:00
1185d70be7 Removed all ipc between Fortran and OCaml 2016-10-18 23:45:44 +02:00
2f1c7c5ce9 Small changes in MRCC 2016-10-18 23:07:03 +02:00
fac640e39c Patched apply_hole for temporary recompilation 2016-09-11 22:42:05 +02:00
ff2dcf069e Multiple generators per task 2016-08-03 00:18:53 +02:00