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1,474 Commits 6 Branches 5 Tags 93 MiB
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704 Commits

Author SHA1 Message Date
Anthony Scemama
647d4ad6de Corrected bug with sperical guess 2016-02-04 23:33:40 +01:00
Anthony Scemama
6e6a8ac82a Corrected bug in spherical guess MOs 2016-02-04 10:56:39 +01:00
Anthony Scemama
8a566b1e63 Implemented Spherical AOs 2016-01-27 00:19:08 +01:00
Anthony Scemama
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
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
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
Anthony Scemama
06cada2d92 Minor changes in tests 2016-01-06 20:53:40 +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
Yann Garniron
aa6d4c23a5 cleaning 2016-01-03 10:07:03 +01:00
Anthony Scemama
97a966df04 Threshold in MO transformation 2016-01-02 22:04:24 +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
6cd35b90bf thr 2015-12-11 15:32:05 +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
204984bdd8 Fixed AO integrals (reliable socket) 2015-12-09 23:20:34 +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
6025113cbc Canonical orthonormalization 2015-12-09 10:18:12 +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
Anthony Scemama
cc56ac8d3a Task Server 2015-12-07 22:05:41 +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
Anthony Scemama
3a4b41257f Transposed arrays for pseudos 2015-12-02 00:32:04 +01:00
Anthony Scemama
cf12806fc7 Forgot file 2015-12-01 16:45:41 +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
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
61bcd8c103 Eigenvalues are now printed with the correct sign 2015-11-26 15:00:02 +01:00
Anthony Scemama
47ac033293 Removed dead code in pseudopotentials 2015-11-26 14:54:40 +01:00
Anthony Scemama
e8d5738b76 Merge eos:/users/p0510/caffarel/quantum_package 2015-11-25 18:08:40 +01:00
Michel Caffarel
6cad30269f Guess based on the overlap matrix of AOs to remove linear dependencies 2015-11-25 18:04:05 +01:00
Anthony Scemama
985090e885 Static array sizes in integrals 2015-11-25 10:18:34 +01:00
Anthony Scemama
afbdda0dab README 2015-11-25 03:05:49 +01:00
Anthony Scemama
1254176e90 Prefetching in map_integrals 2015-11-25 03:02:19 +01:00
Anthony Scemama
bef37a721c Filter_connected accelerated 2015-11-25 02:01:40 +01:00
Anthony Scemama
d05c851ba6 cleaning 2015-11-25 01:08:31 +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
17b45ba194 Accelerated bitstring_to_list_ab 2015-11-21 00:32:58 +01:00
Anthony Scemama
a3e12f3d33 Accelerated filter_connected_i_H_psi0 for large N_int 2015-11-20 22:43:34 +01:00
Anthony Scemama
5d253ea84b Accelerated diag_h_mat_elem 2015-11-20 22:11:22 +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
cd4511e29b removed rogue line of code 2015-11-19 17:29:22 +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
40cf14a5e5 Memory bug also in S2 2015-11-18 00:29:52 +01:00
Anthony Scemama
90c24d9dac Memory bug also in S2 2015-11-18 00:28:58 +01:00
Anthony Scemama
029547820a Allocatable array instead of automatic array in Davidson 2015-11-18 00:18:18 +01:00
Anthony Scemama
74bb562f40 Memory bug in Davidson corrected 2015-11-17 23:57:55 +01:00
Anthony Scemama
d56c9dcb0f Option to add automatically dummy basis functions 2015-11-17 22:25:26 +01:00
Anthony Scemama
635ff3dc02 Print correctly % in pseudo 2015-11-17 12:20:50 +01:00
Anthony Scemama
8af721f452 Acelerated pseudo integrals 2015-11-17 12:13:33 +01:00
Anthony Scemama
4679023df9 Added Davidson threshold in EZFIO 2015-11-17 00:16:15 +01:00
Anthony Scemama
b3d0c06209 Added integrals access benchmark 2015-11-17 00:16:00 +01:00
Anthony Scemama
62a8253244 Introduced Schwartz screening in map_get 2015-11-16 22:08:36 +01:00
Anthony Scemama
1e336aeca1 Added Schwartz in AOs 2015-11-16 20:13:06 +01:00
Anthony Scemama
6a640567e8 Davidson optimization 2015-11-13 17:36:29 +01:00
Anthony Scemama
b7e20b3493 Corrected mysterious openmp bug 2015-11-13 13:38:42 +01:00
Anthony Scemama
66e1ef316d Barrier is not implicit after OMP_SINGLE 2015-11-13 13:22:25 +01:00
Anthony Scemama
e033596481 Corrected Hartree-Fock MOs when not converged 2015-11-13 10:51:03 +01:00
Anthony Scemama
bc0d6624ac If associated 2015-11-12 01:12:24 +01:00
Anthony Scemama
1e15823494 Added guess_lowest_state 2015-11-12 01:08:04 +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
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
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