ff20894479
Simplified PT2 stoch
2017-05-09 23:26:27 +02:00
Anthony Scemama
ca973a1e92
Revert "Bugs to fix ( #50 )" ( #51 )
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This reverts commit 94f01c0892
2017-04-20 08:45:56 +02:00
Anthony Scemama
94f01c0892
Bugs to fix ( #50 )
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* 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
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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
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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
c7d339bb10
PT2 OK
2016-09-11 22:45:40 +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
Yann Garniron
e2e28fb301
merge with scemama/develop
2016-07-27 16:06:44 +02:00
Yann Garniron
bf1248eb86
working - no pt2
2016-07-19 15:00:20 +02:00
Yann Garniron
59ace2439e
in progress - define number of determinants to add
2016-07-19 10:15:26 +02:00
Yann Garniron
1bc8bb0a06
added lambda_type
2016-07-06 15:53:16 +02:00
Yann Garniron
6481083bc3
N_states > 1
2016-07-06 15:43:21 +02:00
Yann Garniron
e319cb7f1d
ref-dependent amplitudes
2016-07-06 11:28:52 +02:00
Yann Garniron
0e18a2790b
parallel AtA*X
2016-06-20 10:52:54 +02:00
Yann Garniron
79cbe7b7f1
slow but working experimental lambda
2016-06-15 10:07:00 +02:00
Yann Garniron
8be7b96633
experimental lambda mrcc
2016-06-14 15:26:50 +02:00
Yann Garniron
5db286b027
experimental lambda
2016-06-14 14:37:46 +02:00
Yann Garniron
9b23430872
reactivated microlists
2016-06-14 09:22:32 +02:00
Yann Garniron
acc8a8bb7e
dirty - corrected mrcepa/mrcc final PT2
2016-06-02 12:47:35 +02:00
Yann GARNIRON
42dc213725
corrected mrcc for lage systems
2016-05-27 14:48:27 +02:00
Yann GARNIRON
39618c4300
corrected mrsc2 for large systems
2016-05-26 13:52:48 +02:00
Yann Garniron
c7c3e9d64b
corrected OMP
2016-05-20 12:28:20 +02:00
Yann Garniron
f8ece7d40b
added OMP - excitations as integer2
2016-05-20 11:27:39 +02:00
Yann Garniron
33bd506328
working mrcc
2016-05-20 09:44:22 +02:00
Yann Garniron
55138005a0
mrcc 2nd version - not working
2016-05-13 19:28:50 +02:00
Yann Garniron
a19543f6c7
alpha = triple-quadruple
2016-05-04 18:23:05 +02:00
Yann Garniron
d019657001
extra thread for collector
2016-05-04 17:30:55 +02:00
Yann Garniron
682d2b8f1e
fixed phases - no more isInCassd
2016-05-03 17:55:41 +02:00
Yann Garniron
f7b4a19adf
better isInCassd
2016-05-03 11:34:03 +02:00
Yann Garniron
23780fb7a9
forgot file
2016-04-29 16:28:12 +02:00
Yann Garniron
174b5d006e
optimized
2016-04-29 16:23:20 +02:00
Yann Garniron
eddc87531e
zmq mrsc2 - bad granularity
2016-04-28 09:55:07 +02:00
Yann Garniron
39f7631abc
working mrsc2
2016-04-26 17:27:21 +02:00
Yann Garniron
07077cf883
faster mrsc2
2016-04-15 15:16:46 +02:00
Yann Garniron
7538187cf5
faster mrcepa0
2016-04-15 09:16:31 +02:00
Yann Garniron
65cdad8f18
dirty - noiter version
2016-04-11 17:43:02 +02:00
Yann Garniron
35d75d36a3
bug in delta_cas
2016-04-10 12:32:11 +02:00
Yann Garniron
2774af5bbd
experimental - OLD_LAMBDA and NO_MONO_DRESSING
2016-04-08 13:25:55 +02:00
Yann Garniron
f2fef4a6dc
added pt2 to mrsc2/mrcepa0
2016-04-07 17:54:13 +02:00
Yann Garniron
4298ab6ab0
bug in lambda_mrcc
2016-04-07 11:13:14 +02:00
Yann Garniron
a843dae541
fixed openmp + support for N_int and N_states > 1
2016-04-04 15:51:32 +02:00
Yann Garniron
cdb87937c8
added missing files
2016-04-01 23:31:48 +02:00
Yann Garniron
340b89b754
removed test leftover in mrsc2
2016-04-01 14:29:06 +02:00
Yann Garniron
48cb3b3ddc
different binaries for mrcepa0/mrsc2/mrsc2sub + corrected reversed index in mrcc_utils
2016-04-01 12:00:03 +02:00
Yann Garniron
cda419d0f7
added missing files
2016-03-11 20:26:50 +01:00
Yann Garniron
7f583946c2
experimental mrcepa0/mrsc2
2016-03-11 19:35:57 +01:00
Yann Garniron
f65aae9538
init mrcepa0
2016-03-04 16:52:46 +01:00
