Commit Graph

120 Commits

Author SHA1 Message Date
Anthony Scemama 87109fb96b Fixed EZFIO 2019-02-05 21:59:26 +01:00
Anthony Scemama 2550047bb2 Fixed mrcc stoch 2018-01-10 19:30:02 +01:00
Anthony Scemama a68f3bb909 Fixed travis 2018-01-05 18:15:34 +01:00
Anthony Scemama 333b4b1b07 Fixed MRCEPA 2017-12-18 18:40:49 +01:00
Anthony Scemama 7fe2ff4605 Merge branch 'master' of github.com:scemama/quantum_package
Conflicts:
	plugins/mrcepa0/mrcc_stoch_routines.irp.f
2017-12-18 18:37:04 +01:00
Anthony Scemama 7bb866e8ad Forgot file 2017-12-18 18:05:06 +01:00
Anthony Scemama 0fefc7c20e Merge branch 'master' into develop
Conflicts:
	src/Integrals_Bielec/mo_bi_integrals.irp.f
2017-12-18 10:20:10 +01:00
Anthony Scemama 87e00d415b
mrcc_zmq updated for recent changes (#57) 2017-12-18 09:34:06 +01:00
Anthony Scemama 60ecb0006f Fixed memory leak in 4idx 2017-12-12 15:28:27 +01:00
Anthony Scemama ad58d8c55d Removed ezfio_interface file 2017-12-08 14:12:39 +01:00
Anthony Scemama a3c3a32519 Merge branch 'master' of github.com:scemama/quantum_package 2017-12-08 14:12:20 +01:00
garniron a14e69bdb7
Merge branch 'master' into master 2017-12-06 16:16:44 +01:00
Anthony Scemama d98805b3e5 Added ZMQ 4idx 2017-12-05 18:54:10 +01:00
Anthony Scemama 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
Anthony Scemama 0c190934a8 Format in pseudo 2017-12-01 13:27:34 +01:00
Anthony Scemama db0e74bf37 Replace subs by funcs in ZMQ 2017-11-29 17:28:55 +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 e1fb8eded2 hardcoded and arbitrary target absolute error for mrcc_zmq 2017-11-20 10:56:04 +01:00
Yann Garniron 159b4ce498 checkpoints were triggered at wrong time 2017-11-07 15:04:12 +01:00
Yann Garniron db5d329062 corrected small bias - better balanced checkpoints 2017-11-07 11:46:39 +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 2f2840ebb5 missing files....... 2017-10-23 09:57:33 +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 8803659492 missing file... 2017-10-12 10:06:25 +02:00
Yann Garniron df26d62868 experimental mrcc_sto 2017-10-12 10:05:27 +02:00
Yann Garniron b5750ed87b not very efficient but working mrsc2 2017-10-06 13:05:57 +02:00
Anthony Scemama f07790632d print 2017-09-14 17:20:42 +02:00
Anthony Scemama c2cbe390e1 Fixed ddcc1a5 2017-06-26 20:59:59 +02:00
Anthony Scemama 45cafb9000 Removed do_pt2_end for do_pt2 2017-06-26 19:12:44 +02:00
Anthony Scemama 4cb4d5e416 Working on Slater dressing 2017-06-08 22:15:42 +02:00
Anthony Scemama 5f9e60668c Fixing travis 2017-06-07 22:19:27 +02:00
Anthony Scemama df92bd52e4 Fixing travis 2017-06-07 21:56:46 +02:00
Anthony Scemama bd14aac9bf (T) 2017-06-02 01:15:29 +02:00
Anthony Scemama 673747d530 Changed Primitive.ml into GaussianPrimitive.ml 2017-05-31 23:47:18 +02:00
Anthony Scemama e1dbd6795d Fixed for new IRPF90 2017-05-16 16:58:24 +02:00
Anthony Scemama 05df6784da Conditional compiling for ZMQ_PUSH 2017-05-16 16:31:35 +02:00
Anthony Scemama 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
Anthony Scemama 2d9b3573b1 Inactives deactivated in MRCC 2017-04-13 00:47:44 +02:00
Anthony Scemama 60164de0c0 Accelerated selection 2017-03-30 01:13:27 +02:00
Anthony Scemama 78198688ef Perturbative Triples 2017-03-23 14:48:21 +01:00
Anthony Scemama 010afbc4f6 Perturbative triples deactivated 2017-03-17 12:17:05 +01:00
Anthony Scemama 0aadde30a0 OMP atomic 2017-03-06 18:55:53 +01:00