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2,362 Commits 6 Branches 5 Tags 93 MiB
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832 Commits

Author SHA1 Message Date
Thomas Applencourt
f0c30cc7f2 Update qp_convert_qmcpack_to_ezfio.py 2016-11-04 16:00:47 -05:00
Anthony Scemama
ab7735e3f3 Accelerated (7%) access to integrals in PT2 2016-11-04 19:15:45 +01:00
Anthony Scemama
4aec6f2f00 Gained 10% by merging selection files 2016-11-04 18:39:36 +01:00
Anthony Scemama
e8e35c8215 Corrected S2 bug in Davidson of MRCC 2016-11-04 18:03:32 +01:00
Anthony Scemama
45f75131f6 Merge branch 'master' of github.com:scemama/quantum_package 2016-11-04 17:34:07 +01:00
Anthony Scemama
225c1f607e Manu changes 2016-11-04 17:34:05 +01:00
Anthony Scemama
a5a34a02f1 Fixed get_ao_bielec_integral 2016-11-04 14:45:08 +01:00
Anthony Scemama
09ead73dc7 Improvde Davdison in MRCC 2016-11-04 00:57:37 +01:00
Anthony Scemama
a592143744 Working on mrpt 2016-11-03 12:05:19 +01:00
Anthony Scemama
7769ea536c Merge branch 'master' of github.com:scemama/quantum_package 2016-11-03 00:31:27 +01:00
Anthony Scemama
33e5b93866 Corrected bug for excited stated MRCC 2016-11-03 00:29:49 +01:00
Anthony Scemama
e17e530ce1 Now compiles with gfortran 2016-11-02 23:55:19 +01:00
Anthony Scemama
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
Anthony Scemama
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
TApplencourt
b207c0ed45 Add .gitignore 2016-11-01 16:35:26 -05:00
TApplencourt
b377e442a6 Add mising readme 2016-11-01 16:20:26 -05:00
Anthony Scemama
1185d70be7 Removed all ipc between Fortran and OCaml 2016-10-18 23:45:44 +02:00
Anthony Scemama
360d38a41d Format error in loc_cele 2016-10-18 23:10:04 +02:00
Anthony Scemama
43aa7a3de4 Merge branch 'master' of github.com:scemama/quantum_package 2016-10-18 23:07:17 +02:00
Anthony Scemama
2f1c7c5ce9 Small changes in MRCC 2016-10-18 23:07:03 +02:00
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
Yann Garniron
c7f96406b3 bug in dIj - unsorted index 2016-06-20 14:09:40 +02:00
Yann Garniron
0e18a2790b parallel AtA*X 2016-06-20 10:52:54 +02:00
Anthony Scemama
ff391db161 mmap seems OK 2016-06-16 12:47:08 +02:00
Yann Garniron
d55b0a0b5e lambda using matrix products 2016-06-16 11:58:59 +02:00
Anthony Scemama
ac40124ac6 Move mmap.f90 2016-06-15 14:23:19 +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
Anthony Scemama
39366f7ec1 mmap works for integrals 2016-06-14 13:59:05 +02:00
Yann Garniron
9b23430872 reactivated microlists 2016-06-14 09:22:32 +02:00
Anthony Scemama
6dbbd976cf Dressed dmc 2016-06-13 10:29:47 +02:00
Anthony Scemama
1bb1575da2 Merge pull request #167 from scemama/master 
OpenMP Bug corrected
 2016-06-06 23:30:11 +02:00
Anthony Scemama
f00f11830e Upgraded ZeroMQ 2016-06-06 10:56:28 +02:00
Anthony Scemama
c551af4de6 Merge branch 'master' of github.com:scemama/quantum_package 2016-06-06 09:32:44 +02:00
Anthony Scemama
16ac743aac OpenMP lock bug 2016-06-06 09:31:51 +02:00
Yann GARNIRON
d296285946 changes in lambda 2016-06-03 16:45:11 +02:00
Anthony Scemama
61daec6ee6 Removed all libint stuff 2016-06-03 11:12:41 +02:00
Yann Garniron
acc8a8bb7e dirty - corrected mrcepa/mrcc final PT2 2016-06-02 12:47:35 +02:00
Anthony Scemama
caa3e3f6a6 Added nuclear repulsion 2016-05-30 01:37:08 +02:00
Anthony Scemama
3eaec55215 Forgot file 2016-05-30 00:42:39 +02:00
Anthony Scemama
3781ca757e Introduces full_ci_dressed 2016-05-30 00:29:37 +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
Anthony Scemama
3f2f870281 ZMQ socket options 2016-05-26 12:12:43 +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
Anthony Scemama
67fd40626d Merge branch 'master' of https://github.com/scemama/quantum_package 
Conflicts:
	config/ifort.cfg
	plugins/FOBOCI/H_apply_dressed_autonom.irp.f
 2016-05-13 10:25:50 +02:00
Anthony Scemama
08e557dac4 Repaired ZMQ 2016-05-10 23:21:38 +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
garniron
6682cfad2d Merge pull request #13 from scemama/master 
merge with scemama
 2016-05-03 13:11:11 +02:00
Yann Garniron
f7b4a19adf better isInCassd 2016-05-03 11:34:03 +02:00
Anthony Scemama
1354ab86fb Optim MRCC + davidson 2016-05-02 17:06:18 +02:00
Anthony Scemama
d35d555eda Davidson thresold 2016-05-02 10:31:57 +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
Emmanuel Giner
e50cfeee02 Integration for DFT seems to be ok, but need to improve the angular part 2016-04-21 23:59:50 +02:00
Emmanuel Giner
83f77b61c8 Two body dm implemented 2016-04-18 20:49:49 +02:00
Emmanuel Giner
e432c470a1 begin DFT in qp 2016-04-17 23:30:04 +02:00
Anthony Scemama
5da6a5afa1 Merge branch 'master' into develop 2016-04-16 21:18:44 +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
Anthony Scemama
ac58cfd0ce Forgot files 2016-04-11 10:48:36 +02:00
Anthony Scemama
0821e76995 Extract CAS 2016-04-11 10:39:27 +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
Anthony Scemama
3298edad85 Removed normalization of psi_ref in lambda_MRCC 2016-04-07 10:55:21 +02:00
Anthony Scemama
b4b8a01be3 Corrected libint bug 2016-04-06 21:23:26 +02:00
garniron
690dfb5bb6 Merge pull request #12 from scemama/master 
merge with scemama
 2016-04-05 11:23:12 +02:00
Emmanuel Giner
80cf1472ca added the two body dm alpha beta 2016-04-04 17:28:49 +02:00
Yann Garniron
a843dae541 fixed openmp + support for N_int and N_states > 1 2016-04-04 15:51:32 +02:00
Anthony Scemama
a871bc451b Merge branch 'master' into develop 2016-04-04 11:03:31 +02:00
Anthony Scemama
d20c63f0fe Forgot H_apply 2016-04-01 23:46:24 +02:00
Anthony Scemama
27b7c34106 MRCC+PT2 2016-04-01 23:33:58 +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
Anthony Scemama
dd8647d5aa Introduced provider for psi_ref_coef_normalized 2016-04-01 01:32:23 +02:00
Anthony Scemama
3b2735886e Test in lambda 2016-04-01 00:05:44 +02:00
Yann Garniron
993a034f07 Merge branch 'master' into mrcepa0 2016-03-31 17:16:58 +02:00
Anthony Scemama
1ae3e9b5f4 Official Lambda_MRCC 2016-03-31 16:48:23 +02:00
Yann Garniron
306a86d33b Merge branch 'master' into mrcepa0 
Conflicts:
	ocaml/.gitignore
	ocaml/qp_edit.ml
	plugins/MRCC_Utils/mrcc_utils.irp.f
 2016-03-31 11:57:19 +02:00
Anthony Scemama
39d4186d28 Removed extra MRCC iteration 2016-03-31 11:51:25 +02:00
Anthony Scemama
2cd7922b81 changed lambda mrcc 2016-03-31 10:59:46 +02:00
Anthony Scemama
c05bbc8758 Corrected MRCC bug 
Conflicts:
	plugins/MRCC_Utils/mrcc_utils.irp.f
 2016-03-31 10:51:09 +02:00
Yann Garniron
1469822e94 corrected bug in MRCC 2016-03-31 10:40:39 +02:00
Anthony Scemama
71e7c51608 Added mrcc_noiter 2016-03-30 21:34:53 +02:00
Anthony Scemama
a196526f8c Improved MRCC 2016-03-30 21:33:38 +02:00
Yann Garniron
c7de30e580 microlist for MRCC 2016-03-30 17:37:22 +02:00
Anthony Scemama
7587b2bff9 Merge branch 'master' into develop 2016-03-30 01:21:48 +02:00
Anthony Scemama
c504518542 MRCC acceleration 2016-03-29 23:18:26 +02:00
Anthony Scemama
a6911ff85b Fixed compilation 2016-03-29 21:16:40 +02:00
Anthony Scemama
37f091845c Updated lambda MRCC 2016-03-29 14:13:02 +02:00
Anthony Scemama
57709397d1 Cleaning 2016-03-28 23:45:25 +02:00
Anthony Scemama
d6b970e8a7 Auto-generation of libint required files 2016-03-22 13:28:03 +01:00
Emmanuel Giner
1b376ec135 rm Molden/aos.irp.f 2016-03-15 01:16:56 +01:00
Emmanuel Giner
7c01f2c003 moved Molden/aos.irp.f in AO_Basis/aos.irp.f 2016-03-15 01:16:24 +01:00
Emmanuel Giner
3223f9a14c Merge pull request #157 from lorenzotenti/master 
print_mo works with new version of Molden, loc_cele fixed.
 2016-03-15 01:23:00 +01:00
Lorenzo Tenti
045d116bd3 Merge branch 'master' of https://github.com/LCPQ/quantum_package into LCPQ-master 
Conflicts:
	ocaml/qp_edit.ml
	plugins/loc_cele/loc.f
	plugins/loc_cele/loc_cele.irp.f
 2016-03-14 17:49:10 +01:00
Lorenzo Tenti
34dce5e161 Now print_mo works with the new version of Molden, loc_cele fixed. 2016-03-14 17:32:20 +01:00
Emmanuel Giner
470a6d51c9 rm FOBOCI/H_apply_dressed_autonom_bis.irp.f 2016-03-14 16:21:05 +01:00
Emmanuel Giner
f030c4b6fe Merged with LCPQ 2016-03-14 16:12:25 +01:00
Emmanuel Giner
4cef44732e Program FOBO-SCF works 2016-03-14 16:01:55 +01:00
Emmanuel Giner
ac8e530372 FOBO-SCF executable works 2016-03-11 23:27:39 +01:00
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
Thomas Applencourt
fbcddd5b62 Update qp_convert_qmcpack_to_ezfio.py 
Support python 2.6 for qmcpack
 2016-03-10 08:40:20 +01:00
Thomas Applencourt
7613488976 Merge pull request #38 from scemama/master 
Good
 2016-03-07 20:33:50 +01:00
Anthony Scemama
6b3ba6a99e Fixed QMCPACK bugs (Issue #154) 2016-03-07 20:13:43 +01:00
TApplencourt
9f298cf670 Working libint 2016-03-07 17:28:07 +01:00
TApplencourt
92094534e2 Fix qmc pack converter 2016-03-07 10:51:11 +01:00
TApplencourt
f20e735a18 Merging 2016-03-04 18:33:04 +01:00
TApplencourt
ca49adfa89 First try of libint 2016-03-04 18:29:59 +01:00
Yann Garniron
f65aae9538 init mrcepa0 2016-03-04 16:52:46 +01:00
Thomas Applencourt
fb0e6a9d86 Merge pull request #149 from scemama/master 
Distributed PT2
 2016-03-04 11:56:02 +01:00
TApplencourt
54a001743b qmcpack Transform +/- -> 10 2016-03-01 15:42:16 +01:00
TApplencourt
6171d5c204 Transform +/- -> 10 2016-03-01 15:41:41 +01:00
TApplencourt
590b0d6edb Fix qmcpack convert 2016-02-29 11:26:33 +01:00
Thomas Applencourt
3f38c8a81c It seem the Second 64 is always 0 in psi_det 2016-02-26 17:07:36 +01:00
Thomas Applencourt
fa2499bc4e Z are now Z effectif in block. 2016-02-26 14:17:05 +01:00
Emmanuel Giner
518520d619 Changes in FOBOCI 2016-02-19 17:32:35 +01:00
Anthony Scemama
9cb9139537 Remove dead code 2016-02-19 15:07:38 +01:00
Anthony Scemama
20a857c446 Distributed PT2 2016-02-19 00:20:28 +01:00
Anthony Scemama
e5c668deef Merge pull request #147 from eginer/master 
Add new modules for OVB analysis, Dressed Hamiltonian and FOBOCI programs. Also, I corrected the CAS+S program
 2016-02-18 18:06:39 +01:00
Emmanuel Giner
87ae288904 Modifications of do_double_exc in generate_h_apply 2016-02-18 17:06:22 +01:00
Emmanuel Giner
8f5ba570ea Comments of Anthony taken into account 2016-02-18 11:33:26 +01:00
Anthony Scemama
782abd92b1 PT2(k), CI_energy(k) in full_ci.irp.f 2016-02-18 11:17:33 +01:00
Emmanuel Giner
286ca3b61c corrected problem in cas_s_selected because of the connected_to_ref_by_mono 2016-02-17 17:18:48 +01:00
Emmanuel Giner
bc6c26fb73 Add the FOBOCI routines 2016-02-17 17:15:54 +01:00
Emmanuel Giner
cc71d6f83d Added OVB_effective_Hamiltonian 2016-02-17 12:22:45 +01:00
Emmanuel Giner
27a121bc1b added print_hcc and OVB plugin 2016-02-17 10:52:57 +01:00
Emmanuel Giner
19e276fc0d added the mulliken and hyperfine coupling constants analysis 2016-02-16 18:32:53 +01:00
Emmanuel Giner
6bbc24c1ec Added the diagonalize_s2 option 2016-02-16 17:43:26 +01:00
Emmanuel Giner
2127503405 added tests for all_1h_1p 2016-02-16 12:34:04 +01:00
Emmanuel Giner
843a9b3b88 Added H_apply.irp.f in All_singles 2016-02-16 11:26:24 +01:00
Emmanuel Giner
92dd252be0 added the All_singles module 2016-02-16 11:14:19 +01:00
Lorenzo Tenti
6d30dabc8b Added the Orbital Entanglement plugin, added the list of active orbitals in bitmasks.irp.f. 2016-02-12 12:27:13 +01:00
TApplencourt
7c91cfbe52 qp -> qmcpack support now more than 64 MO for the det representation 2016-02-08 14:39:23 +01:00
TApplencourt
8c5338a081 Working MO git add plugins/qmcpack/qp_convert_qmcpack_to_ezfio.py! 2016-02-08 11:10:24 +01:00
TApplencourt
5d2434e19c qp_convert_qmcpack_from_ezfio -> qp_convert_qmcpack_to_ezfio 2016-02-08 09:03:00 +01:00
TApplencourt
33d70af2e5 Correct the qmcpack script 2016-02-04 18:50:40 +01:00
Thomas Applencourt
0dbd2ad08b Update qp_convert_qmcpack_from_ezfio.py 2016-02-03 17:46:14 +01:00
Anthony Scemama
ccc061fbeb Introduced MR-CEPA. Not working yet 2016-01-28 14:50:24 +01:00
Anthony Scemama
8a566b1e63 Implemented Spherical AOs 2016-01-27 00:19:08 +01:00
Anthony Scemama
790e46f506 Moved Python script for qmcpack in qmcpack module 2016-01-26 15:08:09 +01:00
Anthony Scemama
1bbb2d3e3d Repaired tests 2016-01-26 00:26:27 +01:00
Anthony Scemama
ef81bcb0b4 Corrected 2016-01-19 17:35:32 +01:00
Anthony Scemama
ae9599c601 Added qmcpack module 2016-01-19 17:06:57 +01:00
Anthony Scemama
824c539800 Level shift was misplaced 2016-01-18 23:11:55 +01:00
Anthony Scemama
3aaa879d8a Merge branch 'microlist' of https://github.com/garniron/quantum_package into garniron-microlist 
Conflicts:
	ocaml/qp_edit.ml
 2016-01-05 01:38:35 +01:00
Anthony Scemama
b72c8a03f6 Improved tests 2016-01-05 01:04:52 +01:00
Anthony Scemama
a38290cce4 Deterministic selection 2016-01-04 10:11:40 +01:00
Yann Garniron
389ad54e50 forgot some deallocates 2016-01-03 10:14:43 +01:00
Yann Garniron
aa6d4c23a5 cleaning 2016-01-03 10:07:03 +01:00
Anthony Scemama
1e15ebd70b Changed default threshold for HF and davidson 2016-01-02 22:02:24 +01:00
Anthony Scemama
26cc06de49 Renamed cisd_selection in cisd_selected 2016-01-02 21:59:03 +01:00
Anthony Scemama
e4b86d9e2b Fixed MP2 and MP2 wf 2016-01-02 21:45:28 +01:00
Yann Garniron
16135a7248 reduced RAM requirement 2016-01-01 11:47:17 +01:00
Yann Garniron
d48ff4c00e removed merdge - buffer size = 8192 2015-12-30 11:35:06 +01:00
Yann Garniron
e207c1d51a subroutine merdge 2015-12-18 16:19:09 +01:00
Yann Garniron
0ffefd2f75 microlist for is_connected_to 2015-12-18 14:29:45 +01:00
Yann Garniron
97bc25183f bug in idx_microlist 2015-12-18 13:40:03 +01:00
Yann Garniron
3fd6e3c83b optimized 2015-12-18 12:07:49 +01:00
Yann Garniron
9a515ed0b6 better microlist 2015-12-17 22:06:57 +01:00
Yann Garniron
424682a7a1 apparently working microlist 2015-12-16 16:41:22 +01:00
Yann Garniron
786e2989d1 init microlist 2015-12-16 15:05:57 +01:00
Anthony Scemama
9c94916ad1 Print error in configure for travis 2015-12-11 15:09:19 +01:00
Anthony Scemama
53ba951186 Added canonical orthogonalization and accelerated Tasks 2015-12-09 18:53:38 +01:00
Anthony Scemama
e85a5927a1 Natural orbitals using SVD 2015-12-08 13:24:43 +01:00
Anthony Scemama
989b087f59 Merge lpqsv26:/home/caffarel/quantum_package 2015-12-04 20:08:25 +01:00
caffarel
df6ca0ee05 Downgraded ZeroMQ to 4.0.7 2015-12-04 20:02:35 +01:00
Yann Garniron
27748e81d5 some cleaning in MRCC_dress 2015-12-02 12:25:50 +01:00
garniron
3d98477522 Merge pull request #6 from LCPQ/master 
merge with LCPQ
 2015-12-02 12:21:45 +01:00
Yann Garniron
280d81deed bug in MRCC_dress 2015-12-02 11:59:01 +01:00
Anthony Scemama
199d7ae0d8 Save wavefunction in CISD 2015-12-01 23:07:29 +01:00
Anthony Scemama
2ea2bf2e36 Save wavefunction in CISD 2015-12-01 23:06:52 +01:00
Anthony Scemama
94cf7c2b32 AO integrals with ZeroMQ 2015-12-01 16:32:01 +01:00
Anthony Scemama
4f3c07f54e LinearAlgebra 2015-11-30 20:57:41 +01:00
Anthony Scemama
6d05c72143 Added CAS-SCF module 2015-11-30 19:36:18 +01:00
Anthony Scemama
1d58caea77 Corrected bug in CISD selected 2015-11-30 14:54:37 +01:00
Anthony Scemama
dd78dd4324 Hartree-Fock with less MOs than AOs OK 2015-11-27 19:14:36 +01:00
Anthony Scemama
e1e2a1d3e4 Corrected bug for large PT2 2015-11-27 15:20:15 +01:00
Anthony Scemama
ad4dc469cc SCF works with non-square matrices 2015-11-27 11:48:12 +01:00
Anthony Scemama
627d405e54 Default level shift is 0.5 au 2015-11-27 09:03:03 +01:00
Anthony Scemama
61bcd8c103 Eigenvalues are now printed with the correct sign 2015-11-26 15:00:02 +01:00
Anthony Scemama
e8d5738b76 Merge eos:/users/p0510/caffarel/quantum_package 2015-11-25 18:08:40 +01:00
Anthony Scemama
8ca2815964 Added CAS+S 2015-11-25 11:49:42 +01:00
Anthony Scemama
f0303feb7f Added EZFIO.cfg of MP2 module 2015-11-25 10:36:10 +01:00
Anthony Scemama
afbdda0dab README 2015-11-25 03:05:49 +01:00
Anthony Scemama
8176291618 Maybe repaired perturb_buffer_by_mono 2015-11-24 18:32:52 +01:00
Anthony Scemama
3d7687e3c3 Accelerated diagonal element calculations in PT2 2015-11-24 17:01:09 +01:00
Anthony Scemama
6cf3dcca0b Extended template for pt2 2015-11-24 11:40:49 +01:00
Anthony Scemama
2a5cb23fd9 Added template for pt2_equations 2015-11-24 11:16:14 +01:00
Anthony Scemama
007e234997 bitstring_to_list_ab 2015-11-20 19:51:56 +01:00
Anthony Scemama
26d02019ed Added MP2 wave function 2015-11-20 13:03:15 +01:00
Anthony Scemama
ecbaf5bd39 Changed i_H_psi to i_H_psi_minilist when minilist is used 2015-11-20 09:26:45 +01:00
Anthony Scemama
9b03a9d2c7 Merge branch 'i_H_psi' of https://github.com/garniron/quantum_package into garniron-i_H_psi 
Conflicts:
	config/gfortran.cfg
 2015-11-20 01:11:19 +01:00
Yann Garniron
806d7be98b added is_connected_to 2015-11-19 21:20:43 +01:00
Yann Garniron
8a67f8e7d9 added create_minilist_find_previous 2015-11-19 20:57:44 +01:00
Yann Garniron
54ec552c14 simple untested minilist for all perturbations 2015-11-19 17:18:08 +01:00
Yann Garniron
132c74e60b minilist simple pour epstein 2x2 2015-11-19 15:06:56 +01:00
Anthony Scemama
62a8253244 Introduced Schwartz screening in map_get 2015-11-16 22:08:36 +01:00
Anthony Scemama
1d2631f7df Print in QMC 2015-11-16 20:14:25 +01:00
Anthony Scemama
1e336aeca1 Added Schwartz in AOs 2015-11-16 20:13:06 +01:00
Anthony Scemama
0c84015982 Added level shift in Hartree-Fock 2015-11-16 19:00:49 +01:00
Anthony Scemama
e033596481 Corrected Hartree-Fock MOs when not converged 2015-11-13 10:51:03 +01:00
Anthony Scemama
2e27f8bd37 openmp in qmcchem 2015-11-11 12:27:33 +01:00
garniron
150b0f3a13 Merge pull request #2 from LCPQ/master 
merge with LCPQ
 2015-11-09 10:49:43 +01:00
Yann Garniron
8f7487dee5 updated H_u_0 to match the method used in H_u_0_mrcc 2015-11-09 10:16:13 +01:00
Anthony Scemama
60a13efccd Shells in README 2015-11-08 21:37:50 +01:00
Anthony Scemama
696dcafed8 Update readme 2015-11-08 21:02:55 +01:00
Anthony Scemama
ce147c719e Added missing EZFIO.cfg file in CISD 2015-11-07 11:29:06 +01:00
Anthony Scemama
ca780fa6bd Merge branch 'master' of https://github.com/LCPQ/quantum_package into LCPQ-master 
Conflicts:
	ocaml/.gitignore
	plugins/Perturbation/README.rst
	src/Determinants/README.rst
	src/Ezfio_files/README.rst
 2015-11-07 01:38:20 +01:00
Anthony Scemama
2d3ba8003b Accelerated CIPSI reducing buffers in generate_h_apply 2015-11-07 01:21:54 +01:00
Yann Garniron
a6163512e1 optimized minilist order 2015-11-05 15:05:19 +01:00
Yann Garniron
238a5d6dd6 removed some unused functions 2015-11-04 16:24:12 +01:00
Yann Garniron
c3bbbd60de corrected bug in H_u_0_mrcc and get_s2_u0 2015-11-04 11:37:13 +01:00
Yann Garniron
4eed037ecf corrected parallelism bug 2015-11-02 20:56:02 +01:00
Yann Garniron
67836776e1 optimized H_u_0_mrcc and get_s2_u0 - some unused functions commented out 2015-11-01 08:57:01 +01:00
Yann Garniron
3eec2f5683 det_connections removed - some useless functions commented out 2015-10-31 18:42:46 +01:00
Yann Garniron
1064e7470b no more connected_to_ref in mrcc_dress + cleaning 2015-10-29 11:40:11 +01:00
Yann Garniron
48c91aeda7 Merge branch 'master' of https://github.com/garniron/quantum_package 
Conflicts:
	plugins/MRCC_Utils/README.rst
	plugins/MRCC_Utils/mrcc_dress.irp.f
	src/Determinants/README.rst
	src/Determinants/davidson.irp.f
 2015-10-26 08:31:44 +01:00
Yann Garniron
cad30f56f9 connected_to_ref 2015-10-25 21:23:12 +01:00
Yann Garniron
d1c1ae8cb4 connected_to_ref 2015-10-23 17:10:04 +02:00
Yann Garniron
0232df92af Merging and update doc 2015-10-23 10:00:24 +02:00
Yann Garniron
acaa0c7636 Merging 2015-10-23 09:51:43 +02:00
Yann Garniron
47cc54f668 filter_connected_davidson sans proxy 2015-10-22 11:24:04 +02:00
Yann Garniron
9186be8c56 tri alpha/beta simple pour filter_connected_davidson 2015-10-22 11:10:20 +02:00
Yann Garniron
b6000270ca tri alpha/beta simple pour filter_connected_davidson 2015-10-21 15:50:15 +02:00
Anthony Scemama
3916394328 Bug corrected 2015-10-19 20:14:47 +02:00
Anthony Scemama
5470e05913 Added target_pt2_qmc 2015-10-19 17:28:08 +02:00
Anthony Scemama
5409607372 Accelerated pseudopotentials 2015-10-17 02:19:36 +02:00
Anthony Scemama
1363b436e3 Accelerated pseudopotentials 2015-10-16 14:33:57 +02:00
Anthony Scemama
e28de8a15e Merge branch 'master' of https://github.com/garniron/quantum_package into garniron-master 
Conflicts:
	ocaml/.gitignore
	plugins/CAS_SD/README.rst
	plugins/Full_CI/README.rst
	plugins/MRCC_Utils/README.rst
	plugins/Perturbation/README.rst
	src/Determinants/README.rst
	src/Ezfio_files/README.rst
 2015-10-16 13:55:32 +02:00
Yann Garniron
4af7cf1104 minilist simple pour mrcc_dress 2015-10-16 13:14:19 +02:00
Yann Garniron
bbbc72341a minilist primitive/tri par alpha en cours 2015-10-16 13:06:19 +02:00
Anthony Scemama
57b9f1d0c2 Merge branch 'master' of github.com:scemama/quantum_package 2015-10-13 09:27:14 +02:00
Anthony Scemama
dc3cfb9dbd English 2015-10-06 15:33:11 +02:00