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Commit Graph

660 Commits

Author SHA1 Message Date
4ab7c939e9 Better load balancing in fci and cassd 2016-11-16 14:00:51 +01:00
53b8ef203f Merge branch 'master' of github.com:scemama/quantum_package 2016-11-15 18:40:11 +01:00
508670f693 Corrected bug in multi-state MRCC 2016-11-15 18:39:44 +01:00
83ff5065b9 Corrected bug in CAS_SD 2016-11-15 17:40:14 +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
9a9c5037bb Fixed tests 2016-11-14 20:43:42 +01:00
2b86f75527 Fixed travis tests 2016-11-14 19:56:54 +01:00
40d5274dae logical comparisons with .eqv. 2016-11-14 19:33:17 +01:00
5e99f335ba Forgot file 2016-11-14 17:58:21 +01:00
9dcc0ba7d9 Forgot file 2016-11-14 17:55:33 +01:00
576d4df3fb Forgot file 2016-11-14 17:49:22 +01:00
1de1e540fe Forgot file 2016-11-14 17:48:46 +01:00
5e1b077576 CAS_SD_ZMQ works with is_in_wavefunction 2016-11-14 17:41:30 +01:00
8ef4332406 Introduced CASSD ZMQ 2016-11-14 15:50:28 +01:00
b51cfbcfbe Forgot file 2016-11-11 23:42:59 +01:00
b97ca19a8c Made MRPT_Utils a core module 2016-11-11 23:12:48 +01:00
fe54cb2675 Introduced PT2 energy denomitator provider 2016-11-11 23:07:58 +01:00
b0497c6594 Updated FCI for S2 eig 2016-11-10 14:42:41 +01:00
b49fd6280d Moved threshold_perturbation_pt2 2016-11-10 14:24:54 +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
7ac373c1b3 Fixed make_s2_eigenfunction 2016-11-08 11:07:17 +01:00
ea36e3aa28 Cleaned MRPT 2016-11-04 22:31:55 +01:00
Thomas Applencourt
f0c30cc7f2 Update qp_convert_qmcpack_to_ezfio.py 2016-11-04 16:00:47 -05:00
ab7735e3f3 Accelerated (7%) access to integrals in PT2 2016-11-04 19:15:45 +01:00
4aec6f2f00 Gained 10% by merging selection files 2016-11-04 18:39:36 +01:00
e8e35c8215 Corrected S2 bug in Davidson of MRCC 2016-11-04 18:03:32 +01:00
45f75131f6 Merge branch 'master' of github.com:scemama/quantum_package 2016-11-04 17:34:07 +01:00
225c1f607e Manu changes 2016-11-04 17:34:05 +01:00
a5a34a02f1 Fixed get_ao_bielec_integral 2016-11-04 14:45:08 +01:00
09ead73dc7 Improvde Davdison in MRCC 2016-11-04 00:57:37 +01:00
a592143744 Working on mrpt 2016-11-03 12:05:19 +01:00
7769ea536c Merge branch 'master' of github.com:scemama/quantum_package 2016-11-03 00:31:27 +01:00
33e5b93866 Corrected bug for excited stated MRCC 2016-11-03 00:29:49 +01:00
e17e530ce1 Now compiles with gfortran 2016-11-02 23:55:19 +01:00
a3e2292b8e Merge with Dr. Giner 2016-11-02 21:46:12 +01:00
Emmanuel Giner
d13853691a conflicts minimized for merge 2016-11-02 17:39:39 +01:00
Emmanuel Giner
05e641de97 warning 2016-11-02 16:11:13 +01:00
Emmanuel Giner
124d918021 forgotten files 2016-11-02 16:01:01 +01:00
1a6caf66b5 Corrected print bug for excited states: 2016-11-02 12:12:36 +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
360d38a41d Format error in loc_cele 2016-10-18 23:10:04 +02:00
43aa7a3de4 Merge branch 'master' of github.com:scemama/quantum_package 2016-10-18 23:07:17 +02:00
2f1c7c5ce9 Small changes in MRCC 2016-10-18 23:07:03 +02:00
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
7906976c5a Fixed IRP bug 2016-10-11 23:00:31 +02:00
b4827421ee Merge branch 'master' of github.com:scemama/quantum_package 2016-10-11 22:46:40 +02:00
fa3ffdd696 Comments in SVD of MRCC 2016-10-11 22:46:12 +02:00
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
9fe84ab137 Add read_wf to overwrite_with_cas 2016-10-11 09:44:28 +02:00
764a46230f Merge 2016-10-10 17:02:26 +02:00
f11fe50ab6 Merge 2016-10-10 16:42:36 +02:00
cde6fd07e3 merged 2016-10-10 16:03:56 +02:00
c24c13a876 Fixed openmp private/public bug in MRCC 2016-10-10 14:48:49 +02:00
de4cf9e3e1 Removed OpenMP in davidson 2016-10-09 00:11:50 +02:00
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
bd9a93abc9 Selection only or selection+davidson helper 2016-10-08 21:44:47 +02:00
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
fc90d61d5e Fixed H_u_0_nstates N_st /= N_states_diag 2016-10-07 19:51:08 +02:00
2b5c93a58a Fixed tests 2016-10-07 19:45:25 +02:00
a10c1f144b Allow fci_zmq to select 0 determinants for PT2 2016-10-07 12:27:30 +02:00
1de02c46e6 Merge branch 'master' of github.com:scemama/quantum_package 2016-10-06 17:39:23 +02:00
8c8a571399 Corrected bug in pseudo 2016-10-06 17:39:15 +02:00
c2ccbad730 Repaired broken tests 2016-10-06 17:00:20 +02:00
e7375d1b9a Increased task sizes 2016-10-06 16:39:34 +02:00
16972acba6 Merge branch 'master' of github.com:scemama/quantum_package 2016-10-06 00:36:17 +02:00
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
2a0a5f8b6f Fixed assert:BANDON 2016-10-02 23:12:17 +02:00
35509fb65f Added S2 davidson to MRCC 2016-09-30 22:29:22 +02:00
53306453c2 Corrected bugs in CASSD 2016-09-30 16:41:51 +02:00
cbdc8f68d7 Corrected diagonalize_CI 2016-09-30 15:12:17 +02:00
e3114aa566 Added dummy selection 2016-09-28 21:14:35 +02:00
bca504aebd Minor changes 2016-09-28 00:20:26 +02:00
c5501ef1f9 Include S^2 inside davidson 2016-09-27 15:55:38 +02:00
669e5cbd6f Put fast davidson in mrcc 2016-09-27 10:10:39 +02:00
80805e7abc N_det_generators <= N_det_selectors 2016-09-27 09:28:34 +02:00
72bff78dba Normalize in input of Davidson 2016-09-26 20:34:16 +02:00
f75ce67a87 FIxed Davidson 2016-09-25 22:14:17 +02:00
7f60089223 Davidson is broken because N_states < N_states_diag 2016-09-24 02:21:27 +02:00
c8a5cf37cd Working on davidson 2016-09-23 16:16:48 +02:00
18ff53e063 Improved diagonalization 2016-09-23 14:23:03 +02:00
9c50e4de2e Optimized ninja 2016-09-23 10:01:26 +02:00
0112cf20f3 automatic make -C ocaml 2016-09-23 09:38:20 +02:00
1746a14717 Compiles with gfortran 2016-09-22 21:52:25 +02:00
81bd99493b Merge branch 'master' of github.com:scemama/quantum_package 2016-09-22 12:19:56 +02:00
8a87b924f9 Merge branch 'LCPQ-master'
Conflicts:
	src/Integrals_Monoelec/pot_mo_ints.irp.f
2016-09-22 12:19:43 +02:00
dd60cda0ee --amend 2016-09-22 12:15:20 +02:00
d171e34a38 Save Mono integrals to disk 2016-09-22 11:28:27 +02:00
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
7c2ed4214e Corrected S2 for MRCC 2016-09-18 00:33:19 +02:00
cc947afc89 Corrected PT2 for MRCC 2016-09-17 23:33:06 +02:00
bd9d322068 Accelerated Davidson in MRCC 2016-09-17 01:54:44 +02:00
342927be90 Rewrote s2 2016-09-17 00:13:04 +02:00
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
9ddb60fd2e Removed diagonalize_s2 2016-09-15 16:11:34 +02:00
76f4087227 Print S2 in MRCC 2016-09-15 14:31:34 +02:00
df72e480ca MRCC convergence 2016-09-13 09:37:58 +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
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
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
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
732fa657f0 pseudo 2016-08-05 23:51:24 +02:00
0119fd9396 Multi-state 2016-08-05 23:42:54 +02:00
807c7b8ce6 Lambda-free MRCC now works 2016-08-05 17:53:20 +02:00
d89b82045c Added S^2 to MRCC 2016-08-04 15:17:01 +02:00
8b530a6db6 Added PT2 to FCI ZMQ 2016-08-04 15:15:14 +02:00
ff2dcf069e Multiple generators per task 2016-08-03 00:18:53 +02:00
76f2953a02 Select doubles before singles in zmq 2016-08-02 17:23:39 +02:00
cfaf2e14e0 Added rho in MRCC-nolambda 2016-08-02 14:03:34 +02:00
33f5f44fe5 Refactoring MRCC 2016-08-02 13:45:17 +02:00
eb15a392be No more davidson on clients 2016-08-01 23:08:22 +02:00
2dd38c0bdb Corrected linger bug 2016-08-01 20:31:23 +02:00
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
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
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
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
d49776cad7 Travis did not compile 2016-07-13 09:06:06 +02:00
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
862883cbde Merge branch 'garniron-master' into develop 2016-07-07 13:31:29 +02:00
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
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
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
8e02fe0497 Selection criterion fixed in var_pt2_ratio 2016-07-05 14:03:03 +02:00