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mirror of https://github.com/LCPQ/quantum_package synced 2024-12-23 04:43:50 +01:00
Commit Graph

558 Commits

Author SHA1 Message Date
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
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
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
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
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
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
f00f11830e Upgraded ZeroMQ 2016-06-06 10:56:28 +02:00
c551af4de6 Merge branch 'master' of github.com:scemama/quantum_package 2016-06-06 09:32:44 +02:00
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
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
caa3e3f6a6 Added nuclear repulsion 2016-05-30 01:37:08 +02:00
3eaec55215 Forgot file 2016-05-30 00:42:39 +02:00
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
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
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
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
1354ab86fb Optim MRCC + davidson 2016-05-02 17:06:18 +02:00
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
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
ac58cfd0ce Forgot files 2016-04-11 10:48:36 +02:00
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
3298edad85 Removed normalization of psi_ref in lambda_MRCC 2016-04-07 10:55:21 +02:00
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
a871bc451b Merge branch 'master' into develop 2016-04-04 11:03:31 +02:00
d20c63f0fe Forgot H_apply 2016-04-01 23:46:24 +02:00
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
dd8647d5aa Introduced provider for psi_ref_coef_normalized 2016-04-01 01:32:23 +02:00
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
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
39d4186d28 Removed extra MRCC iteration 2016-03-31 11:51:25 +02:00
2cd7922b81 changed lambda mrcc 2016-03-31 10:59:46 +02:00
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
71e7c51608 Added mrcc_noiter 2016-03-30 21:34:53 +02:00
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
7587b2bff9 Merge branch 'master' into develop 2016-03-30 01:21:48 +02:00
c504518542 MRCC acceleration 2016-03-29 23:18:26 +02:00
a6911ff85b Fixed compilation 2016-03-29 21:16:40 +02:00
37f091845c Updated lambda MRCC 2016-03-29 14:13:02 +02:00
57709397d1 Cleaning 2016-03-28 23:45:25 +02:00
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
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