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1,728 Commits 6 Branches 5 Tags 93 MiB
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127 Commits

Author SHA1 Message Date
Anthony Scemama
693604d338 Improve parallel davidson 2016-10-07 00:42:03 +02:00
Anthony Scemama
8c8a571399 Corrected bug in pseudo 2016-10-06 17:39:15 +02:00
Anthony Scemama
41e69c56e5 HF_bitmask in cas definition 2016-09-30 15:34:59 +02:00
Anthony Scemama
dc287d7fe2 Changed N_states 2016-09-24 02:05:54 +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
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
8e02fe0497 Selection criterion fixed in var_pt2_ratio 2016-07-05 14:03:03 +02:00
Anthony Scemama
69f857b690 missing end subroutine 2016-06-20 16:21:13 +02:00
Anthony Scemama
27571fc087 Forgot files 2016-06-16 12:52:39 +02:00
Anthony Scemama
ff391db161 mmap seems OK 2016-06-16 12:47:08 +02:00
Anthony Scemama
ac40124ac6 Move mmap.f90 2016-06-15 14:23:19 +02:00
Anthony Scemama
39366f7ec1 mmap works for integrals 2016-06-14 13:59:05 +02:00
Yann GARNIRON
42dc213725 corrected mrcc for lage systems 2016-05-27 14:48:27 +02:00
Anthony Scemama
7b1a5efb88 Corrected SVD 1x1 bug 2016-05-11 21:59:21 +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
Anthony Scemama
20a857c446 Distributed PT2 2016-02-19 00:20:28 +01:00
TApplencourt
ad21a3b8ce Solve OpenMP segfault lock init 2016-02-08 09:49:40 +01:00
Anthony Scemama
6e6a8ac82a Corrected bug in spherical guess MOs 2016-02-04 10:56:39 +01:00
Anthony Scemama
ffaa461afc Added thresh to constants 2015-12-11 14:52:29 +01:00
Anthony Scemama
13857ccebe Using normalized atomic basis functions now 2015-12-11 14:32:41 +01:00
Anthony Scemama
9661db8cf8 Updated bitmasks when the number of MOs is < ao_num 2015-12-09 21:21:03 +01:00
Anthony Scemama
53ba951186 Added canonical orthogonalization and accelerated Tasks 2015-12-09 18:53:38 +01:00
Anthony Scemama
fe2531a5dd Add SVD in natural orbitals 
Conflicts:
	src/Utils/LinearAlgebra.irp.f
 2015-12-08 15:44:09 +01:00
Anthony Scemama
b39ae633a4 1.d-4 threshold in orthonormalization 2015-12-08 15:43:36 +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
4f3c07f54e LinearAlgebra 2015-11-30 20:57:41 +01:00
Anthony Scemama
88c47b1f73 Trap linear dependencies in basis set 2015-11-27 10:30:50 +01:00
Anthony Scemama
7f4634e49b Isolated SVD routine 2015-11-27 10:15:46 +01:00
Anthony Scemama
1254176e90 Prefetching in map_integrals 2015-11-25 03:02:19 +01:00
Anthony Scemama
d05c851ba6 cleaning 2015-11-25 01:08:31 +01:00
Anthony Scemama
5470e05913 Added target_pt2_qmc 2015-10-19 17:28:08 +02:00
Anthony Scemama
dc3cfb9dbd English 2015-10-06 15:33:11 +02:00
Thomas Applencourt
1c35435ea6 Fixing doc in double 2015-07-28 17:18:45 +02:00
Thomas Applencourt
97c0dcf40b Fix qp_install_module 2015-07-28 17:02:00 +02:00
Thomas Applencourt
b97e337f4b Refortorisation of update_readme 2015-07-28 16:45:45 +02:00
Anthony Scemama
05124ab5d4 Cleaned MRCC in MRCC_Utils 2015-07-13 18:00:38 +02:00
Anthony Scemama
58ada7058f Sort gitignore to avoid stupid conflicts 2015-07-04 00:11:06 +02:00
Manu
12e81de1c7 MRCC converges with tiny matrixes 2015-07-03 19:19:44 +02:00
Thomas Applencourt
39aca82195 Modify gitignore 2015-06-25 16:52:08 +02:00
Thomas Applencourt
58b683ea81 Fix import 2015-06-04 17:37:43 +02:00
Thomas Applencourt
62ef20c607 Cleaning but qp_ninja is now long... 2015-06-04 17:01:50 +02:00
Thomas Applencourt
2ecacdd18e Realy fix the readme... Maybe to mush 2015-06-04 12:15:54 +02:00
Thomas Applencourt
23921b3e08 Add mising tree 2015-06-04 12:10:48 +02:00
Thomas Applencourt
81ca7f2545 Remove ASSUMPTIONS.rst. Put it direcly in README.rst 2015-06-04 11:17:01 +02:00
Thomas Applencourt
be114d1d88 BYE BYE MAKEFILE ninja ! 2015-06-03 17:52:41 +02:00
Thomas Applencourt
c63cbab3ee Fix include 2015-06-03 15:32:43 +02:00