LCPQ/quantum_package
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2,001 Commits 6 Branches 5 Tags 93 MiB
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280 Commits

Author SHA1 Message Date
Anthony Scemama
a583b54308 Accelerated Davidson for multiple states 2016-09-16 18:57:15 +02:00
Anthony Scemama
77b5e99687 Corrected memory access in MRCC 2016-09-15 22:01:46 +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
243f46cbca Don't mix same spin symmetry with s2eig 2016-09-13 15:36:36 +02:00
Emmanuel Giner
0ebfef5233 new way works for the 1h2p 2016-09-11 13:13:46 +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
5610a2f2c2 Merge pull request #37 from garniron/fci_integral 
Fci integral
 2016-09-09 19:38:31 +02:00
Anthony Scemama
84f8556d8d Reverted davidson 2016-09-08 22:42:16 +02:00
Anthony Scemama
21a9b30d2d Added Zmatrix module 2016-09-08 22:40:58 +02:00
Emmanuel Giner
d5a76190ca Good Dyall Hamiltonian 2016-09-07 14:49:52 +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
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
807c7b8ce6 Lambda-free MRCC now works 2016-08-05 17:53:20 +02:00
Anthony Scemama
8b530a6db6 Added PT2 to FCI ZMQ 2016-08-04 15:15:14 +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
e2e28fb301 merge with scemama/develop 2016-07-27 16:06:44 +02:00
Yann Garniron
03958d15a4 experimental - reversed past and futur 2016-07-21 15:28:22 +02:00
Yann Garniron
59ace2439e in progress - define number of determinants to add 2016-07-19 10:15:26 +02:00
Emmanuel Giner
a0d5869054 Modifs of fobo-scf 2016-07-16 16:09:50 +02:00
Anthony Scemama
6a35e89755 Merge branch 'master' of github.com:scemama/quantum_package 2016-07-15 15:31:23 +02:00
Anthony Scemama
6492f613a1 Removed debug 2016-07-15 15:31:16 +02:00
Yann Garniron
6f63767823 in progress - iterations 2016-07-13 18:12:25 +02:00
Anthony Scemama
4c436783ce Better Davidson parallelization 2016-07-13 01:12:05 +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
Yann Garniron
ee257c3d6f merge with LCPQ 2016-07-06 16:15:47 +02:00
Anthony Scemama
4b56ae9a3f Merge branch 'LCPQ-master' 2016-07-06 11:30:47 +02:00
Anthony Scemama
025911df0b Optimized parallelism of AO ints 2016-06-23 12:16:09 +02:00
Anthony Scemama
c707f3fee0 Misplaced deallocate 2016-06-20 17:39:55 +02:00
Anthony Scemama
7c523340a2 Merge branch 'master' into develop 2016-06-16 00:14:14 +02:00
Anthony Scemama
149c69b161 Bug in diagonalize CI 2016-06-16 00:14:02 +02:00
Anthony Scemama
ac40124ac6 Move mmap.f90 2016-06-15 14:23:19 +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
5502f94503 Allocatable minilist 2016-06-06 15:40:14 +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
Anthony Scemama
3781ca757e Introduces full_ci_dressed 2016-05-30 00:29:37 +02:00
Anthony Scemama
fbd2b11fc9 Introduce PT2 by generator in ZMQ 2016-05-29 23:24:18 +02:00
Anthony Scemama
e2f4857b83 Fetch i_generator from ZMQ 2016-05-29 22:38:06 +02:00
Yann GARNIRON
39618c4300 corrected mrsc2 for large systems 2016-05-26 13:52:48 +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
7b1a5efb88 Corrected SVD 1x1 bug 2016-05-11 21:59:21 +02:00
Anthony Scemama
08e557dac4 Repaired ZMQ 2016-05-10 23:21:38 +02:00
Anthony Scemama
078ee95e12 Bug in ei_handler 2016-05-04 16:14:59 +02:00
Anthony Scemama
d35d555eda Davidson thresold 2016-05-02 10:31:57 +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
Anthony Scemama
1013b6f7f7 Replaced PUSH/PULL by REQ/REP 2016-04-18 12:51:50 +02:00
Emmanuel Giner
e432c470a1 begin DFT in qp 2016-04-17 23:30:04 +02:00
Emmanuel Giner
74f465be90 two bod is ok 2016-04-17 22:25:25 +02:00
Emmanuel Giner
80cf1472ca added the two body dm alpha beta 2016-04-04 17:28:49 +02:00
Yann Garniron
1469822e94 corrected bug in MRCC 2016-03-31 10:40:39 +02:00
Anthony Scemama
c504518542 MRCC acceleration 2016-03-29 23:18:26 +02:00
Emmanuel Giner
f030c4b6fe Merged with LCPQ 2016-03-14 16:12:25 +01:00
Emmanuel Giner
ac8e530372 FOBO-SCF executable works 2016-03-11 23:27:39 +01:00
Anthony Scemama
d17af2fdc7 Added clean context termination to ZMQ 2016-02-22 20:17:48 +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
Emmanuel Giner
8f5ba570ea Comments of Anthony taken into account 2016-02-18 11:33:26 +01:00
Emmanuel Giner
bc6c26fb73 Add the FOBOCI routines 2016-02-17 17:15:54 +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
92dd252be0 added the All_singles module 2016-02-16 11:14:19 +01:00
Anthony Scemama
6e6a8ac82a Corrected bug in spherical guess MOs 2016-02-04 10:56:39 +01:00
Anthony Scemama
fa2187fea0 Corrected again bug for 64th MO 2016-01-26 01:08:07 +01:00
Anthony Scemama
42b0f7ed13 Pseudo is set by ocaml functions 2016-01-25 22:45:23 +01:00
Anthony Scemama
a78852b96a Corrected bug in Slater rules (64th MO) 2016-01-25 22:17:55 +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
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
Yann Garniron
16135a7248 reduced RAM requirement 2016-01-01 11:47:17 +01:00
Yann Garniron
e207c1d51a subroutine merdge 2015-12-18 16:19:09 +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
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
caffarel
df6ca0ee05 Downgraded ZeroMQ to 4.0.7 2015-12-04 20:02:35 +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
afbdda0dab README 2015-11-25 03:05:49 +01:00
Anthony Scemama
bef37a721c Filter_connected accelerated 2015-11-25 02:01:40 +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