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Commit Graph

109 Commits

Author SHA1 Message Date
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
11aeaa91c7 Removed integer*2 2017-04-12 19:50:56 +02:00
eccf1ca93b Fixed MRCC 2017-03-06 13:25:06 +01:00
61fd771687 Merge branch 'master' of github.com:scemama/quantum_package 2017-03-06 13:20:07 +01:00
2edaf7acd2 Corrected print norm in mrcc 2017-03-06 13:20:02 +01:00
8459b325ee Convergence mrcc 2017-03-06 13:18:53 +01:00
8a5a671e31 Reduced error in MRCC 2017-03-03 10:41:55 +01:00
6437b08cd4 Fixed MRCC 2017-02-27 20:30:56 +01:00
97a7a48a83 Fixed MRCC 2017-02-27 20:29:15 +01:00
1977e5b3c8 Fixed MRCC 2017-02-27 20:27:58 +01:00
8b1d083de9 Memory in Davidson 2017-02-27 12:31:41 +01:00
fcf621e5e0 Removed comments 2016-12-13 09:41:41 +01:00
2077a310db Merge branch 'develop' 2016-12-12 12:24:02 +01:00
f2719e33f5 Fixed mrcc=2 2016-12-12 12:16:56 +01:00
b9255c1a51 Minor changes 2016-12-09 15:52:55 +01:00
ee29506352 Accelerated amplitudes 2016-12-08 22:57:31 +01:00
366b0b66c2 Updated travis script 2016-12-02 12:07:19 +01:00
07b48ef2f7 Updated install scripts 2016-12-02 12:04:38 +01:00
d45d53be71 Trying Multi-state 2016-12-01 16:28:56 +01:00
eb8f1757ab Accelerated MRSC2 2016-11-30 20:57:24 +01:00
13c1b5d47c Restored symmetrization 2016-11-30 11:32:40 +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
7f9d19346e Fixed compilation 2016-11-20 22:46:10 +01:00
38c6fc7bb8 Implemented dressed S2 matrix 2016-11-18 19:17:34 +01:00
278c961c0f Converge MRCC to 1.e-6 2016-11-17 23:28:37 +01:00
508670f693 Corrected bug in multi-state MRCC 2016-11-15 18:39:44 +01:00
b13e351f59 Fixed MRCC 2016-11-15 11:35:15 +01:00
ee658adeb7 State following in MRCC 2016-11-15 11:24:58 +01:00
c366c201eb Corrected bug for multi-state MRCC 2016-11-15 10:32:57 +01:00
80d0a9420e Corrected some bugs in MRCC 2016-11-14 23:57:23 +01:00
fe54cb2675 Introduced PT2 energy denomitator provider 2016-11-11 23:07:58 +01:00
57632c6d87 Added lambda_type=2 2016-11-10 13:37:39 +01:00
76a0d69d3b Removed S2 in MRCC 2016-11-10 13:30:41 +01:00
12d3c31b48 Version with S2A in MRCC. Broken 2016-11-10 13:27:06 +01:00
5c56e066fc MRCC eigenfunction of S2 2016-11-09 22:00:44 +01:00
2a2e099bca Cleaned MRCC 2016-11-09 15:50:51 +01:00
2d1f40cae7 Better convergence of MRCC 2016-11-08 23:03:11 +01:00
33e5b93866 Corrected bug for excited stated MRCC 2016-11-03 00:29:49 +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
Yann Garniron
1f4cd4c318 optimized calculation of inactive amplitudes 2016-10-17 14:40:09 +02:00
Yann Garniron
b780a6540a bugs in mrcepa0_general and mrcc_utils 2016-10-14 12:40:29 +02:00
fa3ffdd696 Comments in SVD of MRCC 2016-10-11 22:46:12 +02:00
c24c13a876 Fixed openmp private/public bug in MRCC 2016-10-10 14:48:49 +02:00
fc90d61d5e Fixed H_u_0_nstates N_st /= N_states_diag 2016-10-07 19:51:08 +02:00
2a53df423f Added qp_create_guess 2016-10-06 00:36:05 +02:00