|
|
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 |
|
Michel Caffarel
|
6cad30269f
|
Guess based on the overlap matrix of AOs to remove linear dependencies
|
2015-11-25 18:04:05 +01:00 |
|
|
|
985090e885
|
Static array sizes in integrals
|
2015-11-25 10:18:34 +01:00 |
|
|
|
afbdda0dab
|
README
|
2015-11-25 03:05:49 +01:00 |
|
|
|
1254176e90
|
Prefetching in map_integrals
|
2015-11-25 03:02:19 +01:00 |
|
|
|
bef37a721c
|
Filter_connected accelerated
|
2015-11-25 02:01:40 +01:00 |
|
|
|
d05c851ba6
|
cleaning
|
2015-11-25 01:08:31 +01:00 |
|
|
|
3d7687e3c3
|
Accelerated diagonal element calculations in PT2
|
2015-11-24 17:01:09 +01:00 |
|
|
|
6cf3dcca0b
|
Extended template for pt2
|
2015-11-24 11:40:49 +01:00 |
|
|
|
17b45ba194
|
Accelerated bitstring_to_list_ab
|
2015-11-21 00:32:58 +01:00 |
|
|
|
a3e12f3d33
|
Accelerated filter_connected_i_H_psi0 for large N_int
|
2015-11-20 22:43:34 +01:00 |
|
|
|
5d253ea84b
|
Accelerated diag_h_mat_elem
|
2015-11-20 22:11:22 +01:00 |
|
|
|
007e234997
|
bitstring_to_list_ab
|
2015-11-20 19:51:56 +01:00 |
|
|
|
26d02019ed
|
Added MP2 wave function
|
2015-11-20 13:03:15 +01:00 |
|
|
|
ecbaf5bd39
|
Changed i_H_psi to i_H_psi_minilist when minilist is used
|
2015-11-20 09:26:45 +01:00 |
|
|
|
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 |
|
|
|
40cf14a5e5
|
Memory bug also in S2
|
2015-11-18 00:29:52 +01:00 |
|
|
|
90c24d9dac
|
Memory bug also in S2
|
2015-11-18 00:28:58 +01:00 |
|
|
|
029547820a
|
Allocatable array instead of automatic array in Davidson
|
2015-11-18 00:18:18 +01:00 |
|
|
|
74bb562f40
|
Memory bug in Davidson corrected
|
2015-11-17 23:57:55 +01:00 |
|
|
|
d56c9dcb0f
|
Option to add automatically dummy basis functions
|
2015-11-17 22:25:26 +01:00 |
|
|
|
635ff3dc02
|
Print correctly % in pseudo
|
2015-11-17 12:20:50 +01:00 |
|
|
|
8af721f452
|
Acelerated pseudo integrals
|
2015-11-17 12:13:33 +01:00 |
|
|
|
4679023df9
|
Added Davidson threshold in EZFIO
|
2015-11-17 00:16:15 +01:00 |
|
|
|
b3d0c06209
|
Added integrals access benchmark
|
2015-11-17 00:16:00 +01:00 |
|
|
|
62a8253244
|
Introduced Schwartz screening in map_get
|
2015-11-16 22:08:36 +01:00 |
|
|
|
1e336aeca1
|
Added Schwartz in AOs
|
2015-11-16 20:13:06 +01:00 |
|
|
|
6a640567e8
|
Davidson optimization
|
2015-11-13 17:36:29 +01:00 |
|
|
|
b7e20b3493
|
Corrected mysterious openmp bug
|
2015-11-13 13:38:42 +01:00 |
|
|
|
66e1ef316d
|
Barrier is not implicit after OMP_SINGLE
|
2015-11-13 13:22:25 +01:00 |
|
|
|
e033596481
|
Corrected Hartree-Fock MOs when not converged
|
2015-11-13 10:51:03 +01:00 |
|
|
|
bc0d6624ac
|
If associated
|
2015-11-12 01:12:24 +01:00 |
|
|
|
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 |
|
|
|
60a13efccd
|
Shells in README
|
2015-11-08 21:37:50 +01:00 |
|
|
|
696dcafed8
|
Update readme
|
2015-11-08 21:02:55 +01:00 |
|
|
|
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 |
|
|
|
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 |
|
Yann Garniron
|
47cc54f668
|
filter_connected_davidson sans proxy
|
2015-10-22 11:24:04 +02:00 |
|
Yann Garniron
|
9186be8c56
|
tri alpha/beta simple pour filter_connected_davidson
|
2015-10-22 11:10:20 +02:00 |
|
Yann Garniron
|
b6000270ca
|
tri alpha/beta simple pour filter_connected_davidson
|
2015-10-21 15:50:15 +02:00 |
|
|
|
5470e05913
|
Added target_pt2_qmc
|
2015-10-19 17:28:08 +02:00 |
|
|
|
adbfd7c90e
|
bit_kind
|
2015-10-17 16:19:50 +02:00 |
|
|
|
e01ac55470
|
Bug in pseudo
|
2015-10-17 15:01:15 +02:00 |
|
