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mirror of https://github.com/LCPQ/quantum_package synced 2024-07-07 03:46:00 +02:00
Commit Graph

758 Commits

Author SHA1 Message Date
5502f94503 Allocatable minilist 2016-06-06 15:40:14 +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
61daec6ee6 Removed all libint stuff 2016-06-03 11:12:41 +02:00
3781ca757e Introduces full_ci_dressed 2016-05-30 00:29:37 +02:00
fbd2b11fc9 Introduce PT2 by generator in ZMQ 2016-05-29 23:24:18 +02:00
e2f4857b83 Fetch i_generator from ZMQ 2016-05-29 22:38:06 +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
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
7b1a5efb88 Corrected SVD 1x1 bug 2016-05-11 21:59:21 +02:00
08e557dac4 Repaired ZMQ 2016-05-10 23:21:38 +02:00
330de7b32f H with pseudo doesnt segfault 2016-05-10 18:38:54 +02:00
078ee95e12 Bug in ei_handler 2016-05-04 16:14:59 +02:00
d35d555eda Davidson thresold 2016-05-02 10:31:57 +02:00
68247ee14a Repaired qp_ao_ints 2016-04-19 20:34:43 +02:00
1013b6f7f7 Replaced PUSH/PULL by REQ/REP 2016-04-18 12:51:50 +02:00
0a226a83f1 Not working 2016-04-16 22:25:35 +02:00
5da6a5afa1 Merge branch 'master' into develop 2016-04-16 21:18:44 +02:00
4dda44e324 Added swap_mos program 2016-04-04 12:43:50 +02:00
a871bc451b Merge branch 'master' into develop 2016-04-04 11:03:31 +02:00
Yann Garniron
1469822e94 corrected bug in MRCC 2016-03-31 10:40:39 +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
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
7c01f2c003 moved Molden/aos.irp.f in AO_Basis/aos.irp.f 2016-03-15 01:16:24 +01:00
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
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
67be38f588 Add .cc 2016-03-07 17:32:33 +01:00
TApplencourt
9f298cf670 Working libint 2016-03-07 17:28:07 +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
TApplencourt
6171d5c204 Transform +/- -> 10 2016-03-01 15:41:41 +01:00
d17af2fdc7 Added clean context termination to ZMQ 2016-02-22 20:17:48 +01:00
d49dcb7d8f Terminating ZMQ context when parallel calculation is finished 2016-02-22 19:41:41 +01:00
9cb9139537 Remove dead code 2016-02-19 15:07:38 +01:00
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
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
Thomas Applencourt
3d12ee82da Merge pull request #137 from TApplencourt/master
Corected script qmcpack
2016-02-08 14:43:13 +01:00
TApplencourt
ad21a3b8ce Solve OpenMP segfault lock init 2016-02-08 09:49:40 +01:00
647d4ad6de Corrected bug with sperical guess 2016-02-04 23:33:40 +01:00
6e6a8ac82a Corrected bug in spherical guess MOs 2016-02-04 10:56:39 +01:00
8a566b1e63 Implemented Spherical AOs 2016-01-27 00:19:08 +01:00
8a5585c4be Merge branch 'master' of https://github.com/scemama/quantum_package into scemama-master
Conflicts:
	ocaml/qp_create_ezfio_from_xyz.ml
	ocaml/qp_edit.ml
	tests/bats/qp.bats
2016-01-26 14:43:09 +01:00
fa2187fea0 Corrected again bug for 64th MO 2016-01-26 01:08:07 +01:00
42b0f7ed13 Pseudo is set by ocaml functions 2016-01-25 22:45:23 +01:00
a78852b96a Corrected bug in Slater rules (64th MO) 2016-01-25 22:17:55 +01:00
ae9599c601 Added qmcpack module 2016-01-19 17:06:57 +01:00
TApplencourt
f8d44cc0c5 Fixing issue 2016-01-14 17:00:46 +01:00
TApplencourt
1969a463fe Some modif for the interface with qmcpack 2016-01-14 15:18:31 +01:00
06cada2d92 Minor changes in tests 2016-01-06 20:53:40 +01:00
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
b72c8a03f6 Improved tests 2016-01-05 01:04:52 +01:00
Yann Garniron
aa6d4c23a5 cleaning 2016-01-03 10:07:03 +01:00
97a966df04 Threshold in MO transformation 2016-01-02 22:04:24 +01:00
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
6cd35b90bf thr 2015-12-11 15:32:05 +01:00
ffaa461afc Added thresh to constants 2015-12-11 14:52:29 +01:00
13857ccebe Using normalized atomic basis functions now 2015-12-11 14:32:41 +01:00
204984bdd8 Fixed AO integrals (reliable socket) 2015-12-09 23:20:34 +01:00
9661db8cf8 Updated bitmasks when the number of MOs is < ao_num 2015-12-09 21:21:03 +01:00
53ba951186 Added canonical orthogonalization and accelerated Tasks 2015-12-09 18:53:38 +01:00
6025113cbc Canonical orthonormalization 2015-12-09 10:18:12 +01:00
fe2531a5dd Add SVD in natural orbitals
Conflicts:
	src/Utils/LinearAlgebra.irp.f
2015-12-08 15:44:09 +01:00
b39ae633a4 1.d-4 threshold in orthonormalization 2015-12-08 15:43:36 +01:00
e85a5927a1 Natural orbitals using SVD 2015-12-08 13:24:43 +01:00
cc56ac8d3a Task Server 2015-12-07 22:05:41 +01:00
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
3a4b41257f Transposed arrays for pseudos 2015-12-02 00:32:04 +01:00
cf12806fc7 Forgot file 2015-12-01 16:45:41 +01:00
94cf7c2b32 AO integrals with ZeroMQ 2015-12-01 16:32:01 +01:00
4f3c07f54e LinearAlgebra 2015-11-30 20:57:41 +01:00
6d05c72143 Added CAS-SCF module 2015-11-30 19:36:18 +01:00
88c47b1f73 Trap linear dependencies in basis set 2015-11-27 10:30:50 +01:00
7f4634e49b Isolated SVD routine 2015-11-27 10:15:46 +01:00
61bcd8c103 Eigenvalues are now printed with the correct sign 2015-11-26 15:00:02 +01:00
47ac033293 Removed dead code in pseudopotentials 2015-11-26 14:54:40 +01:00
e8d5738b76 Merge eos:/users/p0510/caffarel/quantum_package 2015-11-25 18:08:40 +01:00