10
0
mirror of https://github.com/LCPQ/quantum_package synced 2024-12-25 13:53:49 +01:00
Commit Graph

1205 Commits

Author SHA1 Message Date
Yann Garniron
f45fc46b4f multistate shifted_bk 2018-05-17 16:02:51 +02:00
Yann Garniron
7cc33f1ab3 shifted-bk selection iterates 2018-05-14 13:00:04 +02:00
Yann Garniron
9823fed7be merged with master 2018-05-09 15:03:31 +02:00
b6c3eccf7e python2 2018-05-07 23:43:35 +02:00
8461e74ed0 Fixed reading MOs 2018-05-07 23:30:32 +02:00
93744c23c9 Merge branch 'master' of github.com:scemama/quantum_package 2018-05-07 15:52:56 +02:00
5f01696640 Merge branch 'master' of github.com:scemama/quantum_package 2018-05-07 15:51:07 +02:00
8ee9f7ed9b truncate_wf_spin 2018-05-07 15:51:02 +02:00
4e55e36260 Barycentric 2018-05-07 15:21:28 +02:00
Anthony Scemama
b91c9ebad1
Merge Anouar (#69)
* Converter for Pyscf

* Scripts to read integrals and metadata and generates fake ezfio

* update README

* Trying to fix jbuilder bug in OCaml installation

* Do AO->MO  transformation from pyscf in QP

* Optimization of reader due to format creux

* Optimization of reader due to format creux 2
2018-05-07 12:06:25 +02:00
db72510ce4 Python2 2018-05-02 19:52:23 +02:00
Yann Garniron
d5f66787fe real(4) dressing restored 2018-05-02 14:32:41 +02:00
Yann Garniron
727c9a84cd improved synchronization 2018-05-01 17:43:46 +02:00
Yann Garniron
c2343ae337 removed barrier at end of checkpoint 2018-05-01 15:08:41 +02:00
Yann Garniron
c14fe5b99f per checkpoint dressing communication - buggy 2018-05-01 13:16:10 +02:00
Yann Garniron
f61661a832 OMP master 2018-04-30 13:25:58 +02:00
Yann Garniron
9966697ab2 real(4) dressing 2018-04-30 09:33:25 +02:00
Yann Garniron
12e527157c sparse vectors 2018-04-29 17:09:46 +02:00
Yann Garniron
274bb043c2 reduce tasks 2018-04-27 12:41:39 +02:00
733cbc1dbf Merge branch 'master' of github.com:scemama/quantum_package 2018-04-12 16:01:42 +02:00
85bb6ac5f4 Added barycentric PT 2018-04-12 15:49:41 +02:00
f3a79c2316 Barycentric energy 2018-04-12 15:29:44 +02:00
Yann Garniron
46450f0826 compute sum of alpha2 2018-04-10 14:25:28 +02:00
7411dd2891 analyze_wf 2018-04-09 18:34:45 +02:00
Yann Garniron
2e3c54e278 fixed custom buffers 2018-04-04 11:32:27 +02:00
Yann Garniron
4aa4c6c96e custom buffers in dress_zmq 2018-03-30 18:22:14 +02:00
Yann Garniron
de1b5d6874 further small improvements 2018-03-28 16:23:30 +02:00
Yann Garniron
4394c04728 reduced bandwidth and checkpoint updates 2018-03-27 16:22:14 +02:00
Yann Garniron
a865a842d2 undressing with s2_eig 2018-03-26 13:08:26 +02:00
af1c600a53 Added shifted_bk_slave 2018-03-26 12:06:18 +02:00
5a8ab847b9 Multistate dressing OK 2018-03-23 13:47:47 +01:00
Yann Garniron
611137fad0 undressing without s2_eig 2018-03-23 11:06:52 +01:00
Yann Garniron
2bf17db149 unfinished shifted_bk stochastic selection - no undressing 2018-03-22 14:07:20 +01:00
Yann Garniron
c786e9fe58 shifted_bk_slave 2018-03-21 12:06:26 +01:00
Yann Garniron
8b7cb82cf8 bias when pt2_stoch does full computation 2018-03-20 13:37:05 +01:00
Anthony Scemama
437df9439d
corrected bitmask in Full_CI_ZMQ - seemingly working shiftedbk (#68)
* corrected bitmask in Full_CI_ZMQ - seemingly working shiftedbk

* removed set_generators_bitmasks_as_holes_and_particles from dress_zmq

* removed dress_zmq dependency to MRCC_Utils
2018-03-20 13:11:53 +01:00
Yann Garniron
a3d7954faf removed dress_zmq dependency to MRCC_Utils 2018-03-20 12:08:09 +01:00
Yann Garniron
9ca7b74362 removed set_generators_bitmasks_as_holes_and_particles from dress_zmq 2018-03-20 11:54:37 +01:00
Yann Garniron
ade11beb25 corrected bitmask in Full_CI_ZMQ - seemingly working shiftedbk 2018-03-15 17:47:32 +01:00
5dabd614f8 Bk 2018-03-07 19:01:19 +01:00
9fd2a7ef39 Merge branch 'alpha_factory' of https://github.com/garniron/quantum_package into garniron-alpha_factory
Conflicts:
	plugins/dress_zmq/alpha_factory.irp.f
	plugins/dress_zmq/dress_stoch_routines.irp.f
	plugins/mrcepa0/mrcc_stoch_routines.irp.f
2018-03-05 17:26:43 +01:00
8f6e7f4a40 Added Bk module 2018-03-05 17:04:26 +01:00
Yann Garniron
bc626377f3 shiftedbk not working - may be removed later 2018-03-05 12:43:31 +01:00
Yann Garniron
1a0f36dfa5 init shiftedbk 2018-03-02 15:29:58 +01:00
Yann Garniron
22b2870b9f corrected assert(N_states>1) 2018-03-01 11:35:00 +01:00
c9416a5a68 Comment to clarify Selectors_CASSD 2018-02-28 16:12:46 +01:00
005137061e @eginer 's generators_CAS 2018-02-28 15:28:34 +01:00
ebf96776dd Fixed Travis 2018-02-27 19:13:31 +01:00
02ff02256d Merge branch 'alpha_factory' of github.com:garniron/quantum_package 2018-02-26 19:06:11 +01:00
Yann Garniron
2dc927f80a wrong ezfio variables were set 2018-02-26 14:18:49 +01:00
Yann Garniron
bd767bbb36 i_h_j_s2 - optimization in mrcc_sto 2018-02-26 11:33:32 +01:00
Yann Garniron
4ddeb5c2e5 minilist indices in psi_det 2018-02-23 14:02:51 +01:00
Yann Garniron
bd1aefc567 det_minilist 2018-02-22 15:29:20 +01:00
Yann Garniron
381c985999 mrcc_sto bug for multistate 2018-02-22 14:05:45 +01:00
Yann Garniron
b177ee3f51 missing files + small optimisation 2018-02-22 13:41:11 +01:00
8524f43715 Fixed dependencies in modules 2018-02-21 16:45:51 +01:00
Yann Garniron
ea99cc29b3 working and less slow mrcc_sto 2018-02-20 17:34:51 +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
187d7dc66f Moved DavidsonDressed in plugins 2018-02-19 15:14:17 +01:00
218f39770c Cleaning 2018-02-16 17:29:24 +01:00
Yann Garniron
95a1cddf43 commented out computation of excitations 2018-02-16 11:50:49 +01:00
Yann Garniron
5bd59241fa removed duplicate determinants - questionable efficiency 2018-02-15 14:07:20 +01:00
Yann Garniron
a828a1c5c8 PQ leaves in alpha_factory - with duplicate determinants 2018-02-15 13:42:55 +01:00
Yann Garniron
9e317da0cb init alpha_factory - mrcc_sto working countdown 2018-02-14 15:21:08 +01:00
Yann Garniron
eacc63624c minilisted dress_zmq - mrcc_sto as unittest 2018-02-14 10:33:11 +01:00
Yann Garniron
66f7019ad1 merge with anthony master 2018-02-12 14:12:25 +01:00
Yann Garniron
7cd8ea50f5 Merge branch 'master' of https://github.com/scemama/quantum_package 2018-02-12 14:00:56 +01:00
ee53802402 Moved DavdisonDressed in plugins 2018-02-09 19:32:04 +01:00
d8b94c0473 Fixed travis 2018-02-09 17:59:50 +01:00
572639e632 Renaming of modules 2018-02-09 17:19:23 +01:00
ff4938bfde FIxed AllSingles 2018-02-09 16:09:04 +01:00
ea78d114d9 Fixed double declaration of dressing vector 2018-02-09 16:06:57 +01:00
d1a1c359f4 Missing file 2018-02-09 15:55:21 +01:00
Yann Garniron
ff1ef59d32 merged with scemama 2018-02-09 09:58:19 +01:00
e44c040434 Fixed travis 2018-02-08 22:16:58 +01:00
5f6349e7ac Generalized Davdison for dressed methods 2018-02-08 17:48:47 +01:00
eeaad3a3b5 Merge branch 'master' of github.com:scemama/quantum_package 2018-02-05 14:47:31 +01:00
Yann Garniron
f8924a82f4 reduced write on checkpoints 2018-02-02 13:10:14 +01:00
Anthony Scemama
2d8b0089f3
Fixes #223 (#226) 2018-01-13 18:43:34 +01:00
02161df6d0 Fixes #223 2018-01-13 18:15:12 +01:00
Yann Garniron
045109056f bug with zmq_state 2018-01-13 01:55:54 +01:00
d31cca38df Fixes #223 2018-01-12 21:42:37 +01:00
5d0dbb304a Memo 2018-01-11 10:08:11 +01:00
2550047bb2 Fixed mrcc stoch 2018-01-10 19:30:02 +01:00
30235b45a1 Merge branch 'master' of github.com:scemama/quantum_package 2018-01-10 19:11:08 +01:00
9103c6cf52 Fixed multi-state 2018-01-10 18:55:08 +01:00
09ec85f5e9 SCF 2018-01-10 16:54:12 +01:00
a1415feab7 Bug H_Core guess 2018-01-09 17:34:15 +01:00
Yann Garniron
80005aa36e fixed file conflict 2018-01-09 13:39:06 +01:00
Yann Garniron
5166768d96 merged stash 2018-01-09 13:29:34 +01:00
Yann Garniron
82d37fa2b2 Merge branch 'master' of https://github.com/scemama/quantum_package into stashed
Conflicts:
	plugins/mrcepa0/mrcc_stoch_routines.irp.f
2018-01-09 12:20:19 +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
b88a0eac78 Removed output variables 2018-01-05 14:38:32 +00:00
4a04e769c5 pin old core library 2017-12-20 18:02:55 +01:00
e8df53857a Fixed QMCPack pseudo bug 2017-12-19 22:19:29 +01:00
65dbaf64c2 Merge branch 'master' of github.com:LCPQ/quantum_package
Conflicts:
	data/list_element.txt
	plugins/Symmetry/aos.irp.f
	plugins/Symmetry/find_sym.irp.f
2017-12-19 18:32:31 +01:00
c4a2b1f9a0 Removed useless file 2017-12-19 18:28:53 +01:00
f838765834 Multi-state modification for qmcpack 2017-12-19 18:27:39 +01:00
Anthony Scemama
7ebc2ac896
Fixed last merge (#217)
* Fixes #211

* Removed debug print

* Revert input coordinates

* Fix MPI
2017-12-19 13:48:21 +01:00
17e0518410 Revert input coordinates 2017-12-19 11:49:48 +01:00
28afcc8c59 Fixes #211 2017-12-19 09:59:46 +01:00
333b4b1b07 Fixed MRCEPA 2017-12-18 18:40:49 +01:00
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
7bb866e8ad Forgot file 2017-12-18 18:05:06 +01:00
e837d7d2ad Compiles 2017-12-18 14:31:45 +01:00
cf28b687e0 Merge branch 'feature/sym' into develop 2017-12-18 11:05:15 +01:00
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
407abf5d77 Added character tables 2017-12-15 19:24:18 +01:00
Yann Garniron
ff8bc16a9c dress_zmq with null dressing 2017-12-15 16:21:04 +01:00
816e70a683 Added symmetry detection 2017-12-14 19:03:51 +01:00
a6ed2457b4 Nested parallelism in 4idx 2017-12-12 16:26:48 +01:00
60ecb0006f Fixed memory leak in 4idx 2017-12-12 15:28:27 +01:00
Yann Garniron
7d0af98625 mrcc_zmq updated for recent changes 2017-12-11 15:28:24 +01:00
61d1a2b551 Fixed old FCI: 2017-12-08 17:07:28 +01:00
f93cfb8a6f Revert 4idx 2017-12-08 16:17:54 +01:00
ad58d8c55d Removed ezfio_interface file 2017-12-08 14:12:39 +01:00
a3c3a32519 Merge branch 'master' of github.com:scemama/quantum_package 2017-12-08 14:12:20 +01:00
2472e63bd5 Removed parallelism in old selection 2017-12-08 10:48:09 +01:00
2b1d6bc9fc Cleaning 2017-12-08 09:45:18 +01:00
4f0a90bf6a Fixed EZFIO 2017-12-07 10:25:36 +01:00
97297f68a8 FCI with NOS 2017-12-07 10:02:59 +01:00
f7d715ba6c CIS doesn't read wf 2017-12-06 19:22:52 +01:00
garniron
a14e69bdb7
Merge branch 'master' into master 2017-12-06 16:16:44 +01:00
d98805b3e5 Added ZMQ 4idx 2017-12-05 18:54:10 +01:00
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
7131a21be6 Bug in analyze_wf 2017-12-04 10:31:54 +01:00
0c190934a8 Format in pseudo 2017-12-01 13:27:34 +01:00
2e5752f8f5 Parallelism OK with 50 nodes 2017-11-29 19:10:27 +01:00
db0e74bf37 Replace subs by funcs in ZMQ 2017-11-29 17:28:55 +01:00
4a7a80679b Control in put/get 2017-11-29 13:53:24 +01:00
140a8e30fd Added control ID in zmq_state 2017-11-29 12:49:26 +01:00
3ac2e2d8c3 Fixed CISD 2017-11-29 10:06:55 +01:00
e4080ce676 Fixed CAS_SD 2017-11-28 18:20:26 +01:00
ff8fcfa42b qdpt test 2017-11-28 17:11:44 +01:00
c476aa1159 MPI with I/O 2017-11-28 14:20:17 +01:00
1a5a4d5ff2 Introduced MPI for EZFIO accesses 2017-11-28 01:05:28 +01:00
68967d2101 Improved Parallelism 2017-11-27 23:18:18 +01:00
a9aeda4958 Packed tasks for PT2 stoch 2017-11-27 19:44:29 +01:00
fa7505ceca Fixed qp_run 2017-11-27 17:18:14 +01:00
a672cdb445 Selectors_Utils is not a core module 2017-11-27 16:40:40 +01:00
5fcb1e455e FIxed travis 2017-11-27 16:31:00 +01:00
1705a29815 Fixed travis 2017-11-27 13:43:05 +01:00
0df48e6b15 Cleaning 2017-11-27 11:28:16 +01:00
12295ce7c0 Removed aligns 2017-11-27 10:58:32 +01:00
fc5f0b9745 mpif.h 2017-11-27 09:58:48 +01:00