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1,950 Commits 6 Branches 5 Tags 93 MiB
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558 Commits

Author SHA1 Message Date
Anthony Scemama
62e8d1a0ac The qp_run queue now pops from the back 2016-10-18 13:38:45 +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
Emmanuel Giner
bd91472407 selected integrals is ok 2016-10-12 21:29:15 +02:00
Anthony Scemama
7906976c5a Fixed IRP bug 2016-10-11 23:00:31 +02:00
Anthony Scemama
b4827421ee Merge branch 'master' of github.com:scemama/quantum_package 2016-10-11 22:46:40 +02:00
Anthony Scemama
fa3ffdd696 Comments in SVD of MRCC 2016-10-11 22:46:12 +02:00
Anthony Scemama
f3a46c55c1 Fixed selection bug 2016-10-11 22:44:51 +02:00
Emmanuel Giner
82a29d5603 no vvv integrals is ok 2016-10-11 19:03:23 +02:00
Anthony Scemama
9fe84ab137 Add read_wf to overwrite_with_cas 2016-10-11 09:44:28 +02:00
Anthony Scemama
764a46230f Merge 2016-10-10 17:02:26 +02:00
Anthony Scemama
f11fe50ab6 Merge 2016-10-10 16:42:36 +02:00
Anthony Scemama
cde6fd07e3 merged 2016-10-10 16:03:56 +02:00
Anthony Scemama
c24c13a876 Fixed openmp private/public bug in MRCC 2016-10-10 14:48:49 +02:00
Anthony Scemama
de4cf9e3e1 Removed OpenMP in davidson 2016-10-09 00:11:50 +02:00
Anthony Scemama
256e2e6eae Merge branch 'master' of github.com:scemama/quantum_package 
Conflicts:
	plugins/Full_CI_ZMQ/selection_slave.irp.f
 2016-10-08 21:48:30 +02:00
Anthony Scemama
bd9a93abc9 Selection only or selection+davidson helper 2016-10-08 21:44:47 +02:00
Anthony Scemama
12407798c9 Merge branch 'garniron-master': Davidson OpenMP 
Conflicts:
	src/Davidson/davidson_parallel.irp.f
	src/Davidson/u0Hu0.irp.f
 2016-10-08 21:42:43 +02:00
Yann Garniron
874e6845f0 updated selection_slave 2016-10-08 19:35:30 +02:00
Anthony Scemama
fc90d61d5e Fixed H_u_0_nstates N_st /= N_states_diag 2016-10-07 19:51:08 +02:00
Anthony Scemama
2b5c93a58a Fixed tests 2016-10-07 19:45:25 +02:00
Anthony Scemama
a10c1f144b Allow fci_zmq to select 0 determinants for PT2 2016-10-07 12:27:30 +02:00
Anthony Scemama
1de02c46e6 Merge branch 'master' of github.com:scemama/quantum_package 2016-10-06 17:39:23 +02:00
Anthony Scemama
8c8a571399 Corrected bug in pseudo 2016-10-06 17:39:15 +02:00
Anthony Scemama
c2ccbad730 Repaired broken tests 2016-10-06 17:00:20 +02:00
Anthony Scemama
e7375d1b9a Increased task sizes 2016-10-06 16:39:34 +02:00
Anthony Scemama
16972acba6 Merge branch 'master' of github.com:scemama/quantum_package 2016-10-06 00:36:17 +02:00
Anthony Scemama
2a53df423f Added qp_create_guess 2016-10-06 00:36:05 +02:00
Anthony Scemama
05440a60b7 Merge pull request #39 from garniron/master 
Parallel Davidson
 2016-10-05 19:30:14 +02:00
Yann Garniron
7cc21bc38d need to touch dav_size before filling dav_det for ifort 2016-10-05 11:27:35 +02:00
Yann Garniron
32e578c261 further microlisting splash_pq and spot_isinwf 2016-10-05 10:10:28 +02:00
Yann Garniron
71c84f78f1 cleaning + microlisted splash_pq 2016-10-04 15:08:13 +02:00
Yann Garniron
b49085733a bug with fci_zmq with N_states > 1 2016-10-04 11:30:49 +02:00
Yann Garniron
77f34c67ad some cleaning 2016-10-04 09:52:41 +02:00
Yann Garniron
74ffa71dc6 fci_zmq with N_states > 1 2016-10-03 14:30:13 +02:00
Anthony Scemama
2a0a5f8b6f Fixed assert:BANDON 2016-10-02 23:12:17 +02:00
Anthony Scemama
35509fb65f Added S2 davidson to MRCC 2016-09-30 22:29:22 +02:00
Anthony Scemama
53306453c2 Corrected bugs in CASSD 2016-09-30 16:41:51 +02:00
Anthony Scemama
cbdc8f68d7 Corrected diagonalize_CI 2016-09-30 15:12:17 +02:00
Anthony Scemama
e3114aa566 Added dummy selection 2016-09-28 21:14:35 +02:00
Anthony Scemama
bca504aebd Minor changes 2016-09-28 00:20:26 +02:00
Anthony Scemama
c5501ef1f9 Include S^2 inside davidson 2016-09-27 15:55:38 +02:00
Anthony Scemama
669e5cbd6f Put fast davidson in mrcc 2016-09-27 10:10:39 +02:00
Anthony Scemama
80805e7abc N_det_generators <= N_det_selectors 2016-09-27 09:28:34 +02:00
Anthony Scemama
72bff78dba Normalize in input of Davidson 2016-09-26 20:34:16 +02:00
Anthony Scemama
f75ce67a87 FIxed Davidson 2016-09-25 22:14:17 +02:00
Anthony Scemama
7f60089223 Davidson is broken because N_states < N_states_diag 2016-09-24 02:21:27 +02:00
Anthony Scemama
c8a5cf37cd Working on davidson 2016-09-23 16:16:48 +02:00
Anthony Scemama
18ff53e063 Improved diagonalization 2016-09-23 14:23:03 +02:00
Anthony Scemama
9c50e4de2e Optimized ninja 2016-09-23 10:01:26 +02:00
Anthony Scemama
0112cf20f3 automatic make -C ocaml 2016-09-23 09:38:20 +02:00
Anthony Scemama
1746a14717 Compiles with gfortran 2016-09-22 21:52:25 +02:00
Anthony Scemama
81bd99493b Merge branch 'master' of github.com:scemama/quantum_package 2016-09-22 12:19:56 +02:00
Anthony Scemama
8a87b924f9 Merge branch 'LCPQ-master' 
Conflicts:
	src/Integrals_Monoelec/pot_mo_ints.irp.f
 2016-09-22 12:19:43 +02:00
Anthony Scemama
dd60cda0ee --amend 2016-09-22 12:15:20 +02:00
Anthony Scemama
d171e34a38 Save Mono integrals to disk 2016-09-22 11:28:27 +02:00
Anthony Scemama
98059e87f5 Extracting davidson from slater rules 2016-09-20 17:29:02 +02:00
Emmanuel Giner
50d1f364e0 Phase problem fixed 2016-09-20 12:04:48 +02:00
Emmanuel Giner
376e4940db second order works for 2p 2016-09-19 18:06:34 +02:00
Emmanuel Giner
c6b7acbc4e definitive version for the second order of 1h2p and 2h1p 2016-09-19 13:38:37 +02:00
Emmanuel Giner
a73461035f second order ok for 2h1p 2016-09-18 20:53:28 +02:00
Emmanuel Giner
fbb1409b35 second order for 1h2p with mono excitations 2016-09-18 19:46:13 +02:00
Anthony Scemama
7c2ed4214e Corrected S2 for MRCC 2016-09-18 00:33:19 +02:00
Anthony Scemama
cc947afc89 Corrected PT2 for MRCC 2016-09-17 23:33:06 +02:00
Anthony Scemama
bd9d322068 Accelerated Davidson in MRCC 2016-09-17 01:54:44 +02:00
Anthony Scemama
342927be90 Rewrote s2 2016-09-17 00:13:04 +02:00
Anthony Scemama
77b5e99687 Corrected memory access in MRCC 2016-09-15 22:01:46 +02:00
Emmanuel Giner
c2e04c647c Interaction with Dyall Hamiltonian for the third order 2016-09-15 21:21:41 +02:00
Emmanuel Giner
8a94e0e972 working on second order corrections with multi parentage 2016-09-15 18:34:07 +02:00
Anthony Scemama
9ddb60fd2e Removed diagonalize_s2 2016-09-15 16:11:34 +02:00
Anthony Scemama
76f4087227 Print S2 in MRCC 2016-09-15 14:31:34 +02:00
Anthony Scemama
df72e480ca MRCC convergence 2016-09-13 09:37:58 +02:00
Anthony Scemama
3ef5c490ef Merge branch 'develop' 2016-09-11 22:46:16 +02:00
Anthony Scemama
c7d339bb10 PT2 OK 2016-09-11 22:45:40 +02:00
Anthony Scemama
fac640e39c Patched apply_hole for temporary recompilation 2016-09-11 22:42:05 +02:00
Emmanuel Giner
0ebfef5233 new way works for the 1h2p 2016-09-11 13:13:46 +02:00
Emmanuel Giner
8ad7a5c82f merging with new way 2016-09-10 17:00:34 +02:00
Emmanuel Giner
156cbbdb27 New way pt2 is ok for 2h1p 2016-09-10 16:51:09 +02:00
Emmanuel Giner
9a152ca037 Beginning new way for computing pt2 2016-09-10 12:32:33 +02:00
Anthony Scemama
15157fa0c9 Merge branch 'develop' of github.com:scemama/quantum_package into develop 2016-09-09 19:38:45 +02:00
Anthony Scemama
5610a2f2c2 Merge pull request #37 from garniron/fci_integral 
Fci integral
 2016-09-09 19:38:31 +02:00
Anthony Scemama
5e7d914f4d Added -q to qp_set_frozen_core 2016-09-09 19:31:30 +02:00
Yann Garniron
e78f316936 changed phasemask representation 2016-09-08 17:34:56 +02:00
Emmanuel Giner
9121d1a604 corrected bugs in fock for MRPT 2016-09-08 15:48:52 +02:00
Yann Garniron
90b84581b0 enforced electron pair ban 2016-09-08 15:22:09 +02:00
Emmanuel Giner
a6dced35ac strange things in MRPT 2016-09-08 12:28:02 +02:00
Yann Garniron
741b5deaba removed debug checks 2016-09-08 12:27:37 +02:00
Yann Garniron
2b35d4b863 working debug version 2016-09-08 10:12:28 +02:00
Emmanuel Giner
d5a76190ca Good Dyall Hamiltonian 2016-09-07 14:49:52 +02:00
Yann Garniron
418c096af7 Full_CI was missing from Full_CI_ZMQ children modules 2016-09-06 09:19:54 +02:00
Yann Garniron
497a6a0f29 removed prints 2016-09-05 17:18:01 +02:00
Yann Garniron
18084047e4 compiles - does not work 2016-09-05 17:16:09 +02:00
Emmanuel Giner
dbf894a99a mrpt new with multi state version 2016-09-01 17:43:33 +02:00
Yann Garniron
db3c8bb87b init - not working 2016-09-01 14:43:13 +02:00
Emmanuel Giner
6ebeae0a10 MRPT2 new with separated classes 2016-08-30 18:10:44 +02:00
Emmanuel Giner
8aebbd02cc New PT2 with dressed matrix is working on H2 2016-08-30 14:10:52 +02:00
Emmanuel Giner
3f11982d10 minor bug fixed in new mrpt2 2016-08-26 20:06:43 +02:00
Emmanuel Giner
35e4e5fde3 forgot the pt2_new.irp.f 2016-08-26 18:01:41 +02:00
Emmanuel Giner
0075d01bd9 New perturbation theory is working 2016-08-26 18:00:49 +02:00
Emmanuel Giner
78254c68c9 Formally finished to code the MRPT_Utils 2016-08-24 16:43:01 +02:00
Anthony Scemama
732fa657f0 pseudo 2016-08-05 23:51:24 +02:00
Anthony Scemama
0119fd9396 Multi-state 2016-08-05 23:42:54 +02:00
Anthony Scemama
807c7b8ce6 Lambda-free MRCC now works 2016-08-05 17:53:20 +02:00
Anthony Scemama
d89b82045c Added S^2 to MRCC 2016-08-04 15:17:01 +02:00
Anthony Scemama
8b530a6db6 Added PT2 to FCI ZMQ 2016-08-04 15:15:14 +02:00
Anthony Scemama
ff2dcf069e Multiple generators per task 2016-08-03 00:18:53 +02:00
Anthony Scemama
76f2953a02 Select doubles before singles in zmq 2016-08-02 17:23:39 +02:00
Anthony Scemama
cfaf2e14e0 Added rho in MRCC-nolambda 2016-08-02 14:03:34 +02:00
Anthony Scemama
33f5f44fe5 Refactoring MRCC 2016-08-02 13:45:17 +02:00
Anthony Scemama
eb15a392be No more davidson on clients 2016-08-01 23:08:22 +02:00
Anthony Scemama
2dd38c0bdb Corrected linger bug 2016-08-01 20:31:23 +02:00
Anthony Scemama
36a6bd01c6 Removed prints 2016-08-01 20:03:46 +02:00
Yann Garniron
3bd401513d Bugs 2016-08-01 17:15:03 +02:00
Yann Garniron
8da0509c5e Massively parallel selection 2016-08-01 16:05:40 +02:00
garniron
b3df66cd89 Merge pull request #16 from scemama/develop 
Develop
 2016-07-29 10:50:02 +02:00
Anthony Scemama
42a5b96b0d Added Energy to qp_run 2016-07-28 18:53:24 +02:00
Yann Garniron
09cd6ddd26 unresolved conflict 2016-07-27 16:10:02 +02:00
Yann Garniron
e2e28fb301 merge with scemama/develop 2016-07-27 16:06:44 +02:00
Yann Garniron
f89041a445 integral driven d1 2016-07-27 14:50:31 +02:00
Anthony Scemama
e681b7c37d task server with pub socket 2016-07-26 18:29:52 +02:00
Yann Garniron
993517cef0 simple N^4 integral map - integral driven d0 2016-07-25 17:12:26 +02:00
Yann Garniron
a117ac1a6b ready for integral driven version - dirty copypastas 2016-07-25 14:10:28 +02:00
Yann Garniron
98ecbb8a25 Merge branch 'my-temporary-work' into fci_zmq 2016-07-21 15:31:38 +02:00
Yann Garniron
03958d15a4 experimental - reversed past and futur 2016-07-21 15:28:22 +02:00
Yann Garniron
f0bb2fe8fb reversed past and futur 2016-07-21 14:29:38 +02:00
Yann Garniron
418190168e forgot to add selection_types.f90 2016-07-21 13:30:10 +02:00
Yann Garniron
8f30f0d4e0 pt2 2016-07-21 13:24:25 +02:00
Yann Garniron
7ff61ed5aa faster create_microlist_double 2016-07-19 15:17:44 +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
Anthony Scemama
c9d6f89aa8 Change in MRCC_utils 2016-07-18 16:22:42 +02:00
Emmanuel Giner
a0d5869054 Modifs of fobo-scf 2016-07-16 16:09:50 +02:00
Yann Garniron
6f63767823 in progress - iterations 2016-07-13 18:12:25 +02:00
Yann Garniron
32e911cea8 union microlist 2016-07-13 13:17:26 +02:00
Yann Garniron
ece06c79ae actually working except for ZMQ... 2016-07-13 11:32:31 +02:00
Anthony Scemama
d49776cad7 Travis did not compile 2016-07-13 09:06:06 +02:00
Anthony Scemama
0c30dc29d3 Corrected norm in MRCC 2016-07-13 01:10:36 +02:00
Yann Garniron
1dff7b5426 working except for ZMQ 2016-07-12 14:29:17 +02:00
Yann Garniron
59cf09ad65 init 2016-07-11 12:36:58 +02:00
Anthony Scemama
862883cbde Merge branch 'garniron-master' into develop 2016-07-07 13:31:29 +02:00
Anthony Scemama
dd441417e8 Merge branch 'master' of https://github.com/garniron/quantum_package into garniron-master 
Conflicts:
	config/ifort.cfg
	data/pseudo/tn_df
	plugins/MRCC_Utils/H_apply.irp.f
	src/Determinants/H_apply_zmq.template.f
	src/Determinants/davidson.irp.f
	src/Utils/LinearAlgebra.irp.f
 2016-07-07 13:30:58 +02:00
Anthony Scemama
dccd92d351 Minilist 2016-07-07 12:48:07 +02:00
Yann Garniron
ee257c3d6f merge with LCPQ 2016-07-06 16:15:47 +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
Anthony Scemama
4b56ae9a3f Merge branch 'LCPQ-master' 2016-07-06 11:30:47 +02:00
Yann Garniron
e319cb7f1d ref-dependent amplitudes 2016-07-06 11:28:52 +02:00
Anthony Scemama
8e02fe0497 Selection criterion fixed in var_pt2_ratio 2016-07-05 14:03:03 +02:00
Anthony Scemama
2d0c39edc9 Avoid NaN 2016-06-20 17:09:39 +02:00
Yann Garniron
df83a33cac renormalize x_new 2016-06-20 15:02:47 +02:00