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Commit Graph

93 Commits

Author SHA1 Message Date
44f91e4187 MRCC merge with garniroy, broken 2017-12-04 12:04:46 +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
0c190934a8 Format in pseudo 2017-12-01 13:27:34 +01:00
db0e74bf37 Replace subs by funcs in ZMQ 2017-11-29 17:28:55 +01:00
Yann Garniron
b5750ed87b not very efficient but working mrsc2 2017-10-06 13:05:57 +02:00
f07790632d print 2017-09-14 17:20:42 +02:00
c2cbe390e1 Fixed ddcc1a5 2017-06-26 20:59:59 +02:00
45cafb9000 Removed do_pt2_end for do_pt2 2017-06-26 19:12:44 +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
05df6784da Conditional compiling for ZMQ_PUSH 2017-05-16 16:31:35 +02:00
ff20894479 Simplified PT2 stoch 2017-05-09 23:26:27 +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
60164de0c0 Accelerated selection 2017-03-30 01:13:27 +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
6ea3216b98 Fixed MRCEPA0 2017-02-01 21:07:26 +01:00
348032f200 Solved MRPT_Utils problem 2016-12-12 21:26:01 +01:00
Anthony Scemama
2b1c8cd5d8 Merge pull request #46 from LCPQ/master
Merge LCPQ
2016-12-12 21:24:51 +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
ae7e9361b9 Improved convergence of multi-state 2016-11-21 21:25:38 +01:00
f2fdcb379d Single state diagonalization in MRCC 2016-11-20 22:55:10 +01:00
92c954143c Bug in MRSC2 2016-11-20 22:14:06 +01:00
38c6fc7bb8 Implemented dressed S2 matrix 2016-11-18 19:17:34 +01:00
Thomas Applencourt
1b5166cecc Merge pull request #176 from scemama/master
CAS_SD_ZMQ
2016-11-16 18:15:01 -06:00
508670f693 Corrected bug in multi-state MRCC 2016-11-15 18:39:44 +01:00
80d0a9420e Corrected some bugs in MRCC 2016-11-14 23:57:23 +01:00
2b86f75527 Fixed travis tests 2016-11-14 19:56:54 +01:00
b0497c6594 Updated FCI for S2 eig 2016-11-10 14:42:41 +01:00
57632c6d87 Added lambda_type=2 2016-11-10 13:37:39 +01:00
2a2e099bca Cleaned MRCC 2016-11-09 15:50:51 +01:00
TApplencourt
25b360a409 Update documetation... 2016-11-01 17:07:55 -05:00
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
Yann Garniron
b780a6540a bugs in mrcepa0_general and mrcc_utils 2016-10-14 12:40:29 +02:00
2b5c93a58a Fixed tests 2016-10-07 19:45:25 +02:00
18ff53e063 Improved diagonalization 2016-09-23 14:23:03 +02:00
0112cf20f3 automatic make -C ocaml 2016-09-23 09:38:20 +02:00
cc947afc89 Corrected PT2 for MRCC 2016-09-17 23:33:06 +02:00
3ef5c490ef Merge branch 'develop' 2016-09-11 22:46:16 +02:00