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2,471 Commits 6 Branches 5 Tags 93 MiB
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1152 Commits

Author SHA1 Message Date
Anthony Scemama
126ae40305 Reduced memory 2016-10-09 22:51:40 +02:00
Yann Garniron
b167dcebef reduced synchronization in davidson_process 2016-10-09 15:03:56 +02:00
Anthony Scemama
de4cf9e3e1 Removed OpenMP in davidson 2016-10-09 00:11:50 +02:00
Anthony Scemama
12407798c9 Merge branch 'garniron-master': Davidson OpenMP 
Conflicts:
	src/Davidson/davidson_parallel.irp.f
	src/Davidson/u0Hu0.irp.f
 2016-10-08 21:42:43 +02:00
Yann Garniron
c3dd90e199 davidson locally reduces task results 2016-10-08 19:21:53 +02:00
Yann Garniron
e6b528fe03 openMP davidson slave 2016-10-08 00:39:55 +02:00
Anthony Scemama
fc90d61d5e Fixed H_u_0_nstates N_st /= N_states_diag 2016-10-07 19:51:08 +02:00
Anthony Scemama
2b5c93a58a Fixed tests 2016-10-07 19:45:25 +02:00
Yann Garniron
77015118d7 beta-beta now distributed in davidson 2016-10-07 14:14:26 +02:00
Yann Garniron
dbc7c3cb2c merged with scemama/master 2016-10-07 13:53:41 +02:00
Anthony Scemama
b75e7dd2c2 Fixed bug of dimensions in davidson 2016-10-07 12:22:43 +02:00
Yann Garniron
1b63438d68 selection_slave does parallel davidson - unstable on fast iterations 2016-10-07 09:57:14 +02:00
Anthony Scemama
f7a2710f5c Corrected bug in transposed collector 2016-10-07 09:46:59 +02:00
Anthony Scemama
693604d338 Improve parallel davidson 2016-10-07 00:42:03 +02:00
Anthony Scemama
1de02c46e6 Merge branch 'master' of github.com:scemama/quantum_package 2016-10-06 17:39:23 +02:00
Anthony Scemama
8c8a571399 Corrected bug in pseudo 2016-10-06 17:39:15 +02:00
Anthony Scemama
e7375d1b9a Increased task sizes 2016-10-06 16:39:34 +02:00
Anthony Scemama
311df93d20 Corrected N_states N_states_diag i parallel davidson 2016-10-06 14:35:43 +02:00
Anthony Scemama
e0e1b22a51 Merge branch 'master' of https://github.com/garniron/quantum_package 
Conflicts:
	src/ZMQ/utils.irp.f
 2016-10-06 12:50:21 +02:00
Yann Garniron
e2154fb892 corrected ZMQ bug - removed stack array 2016-10-06 10:54:40 +02:00
Yann Garniron
1afee06817 a davidson task is a range of blocks 2016-10-06 09:54:52 +02:00
Anthony Scemama
05440a60b7 Merge pull request #39 from garniron/master 
Parallel Davidson
 2016-10-05 19:30:14 +02:00
Yann Garniron
7cc21bc38d need to touch dav_size before filling dav_det for ifort 2016-10-05 11:27:35 +02:00
Yann Garniron
32e578c261 further microlisting splash_pq and spot_isinwf 2016-10-05 10:10:28 +02:00
Anthony Scemama
e521ea9beb Merge branch 'master' of github.com:scemama/quantum_package 2016-10-05 09:09:16 +02:00
Yann Garniron
f46b9ebe87 optimized davidson_process 2016-10-04 15:29:53 +02:00
Yann Garniron
b49085733a bug with fci_zmq with N_states > 1 2016-10-04 11:30:49 +02:00
Yann Garniron
ebc1707235 forgot to add davidson_slave 2016-10-04 10:05:15 +02:00
Anthony Scemama
d8ac4af89d removed disconnect messages 2016-10-04 10:02:07 +02:00
Yann Garniron
77f34c67ad some cleaning 2016-10-04 09:52:41 +02:00
Yann Garniron
eaaf864f28 incorrect nproc in davidson 2016-10-03 14:48:43 +02:00
Yann Garniron
521c37add9 davidson_slave sparse output 2016-10-03 14:02:26 +02:00
Yann Garniron
272482e8fa miniserver when needed - untested 2016-10-03 10:42:47 +02:00
Anthony Scemama
7ef1cf6e67 Put ao_overlap back into ao_basis 2016-10-02 23:04:20 +02:00
Anthony Scemama
7d320f213f Accelerated pseudo 2016-10-01 18:04:25 +02:00
Anthony Scemama
ac7ae61016 Removed debug in pseudo 2016-10-01 17:24:08 +02:00
Anthony Scemama
5ada238422 S2 is selected by Davidson 2016-09-30 21:38:01 +02:00
Yann Garniron
c431da3830 hobo_server - unstable 2016-09-30 18:33:46 +02:00
Anthony Scemama
53306453c2 Corrected bugs in CASSD 2016-09-30 16:41:51 +02:00
Anthony Scemama
b21cfe99c8 Merge branch 'master' of github.com:scemama/quantum_package 2016-09-30 15:35:10 +02:00
Anthony Scemama
41e69c56e5 HF_bitmask in cas definition 2016-09-30 15:34:59 +02:00
Yann Garniron
02b48aabce shared memory davidson 2016-09-30 15:29:06 +02:00
Anthony Scemama
cbdc8f68d7 Corrected diagonalize_CI 2016-09-30 15:12:17 +02:00
Anthony Scemama
7219dda33b Corrected S2 in davidson 2016-09-29 22:34:53 +02:00
Anthony Scemama
0b769ccf32 EZFIO I/O for 1-e integrals 2016-09-28 20:27:59 +02:00
Anthony Scemama
99bfb591e1 Forgot file 2016-09-27 16:28:27 +02:00
Anthony Scemama
c5501ef1f9 Include S^2 inside davidson 2016-09-27 15:55:38 +02:00
Anthony Scemama
80805e7abc N_det_generators <= N_det_selectors 2016-09-27 09:28:34 +02:00
Anthony Scemama
72bff78dba Normalize in input of Davidson 2016-09-26 20:34:16 +02:00
Anthony Scemama
a30a00bab9 Moved n_states_diag 2016-09-25 23:28:25 +02:00
Anthony Scemama
4d31da34ff Accelerated davidson 2016-09-25 22:55:07 +02:00
Anthony Scemama
8e47ce1a3c Gaussian vectors in Davidson 2016-09-25 22:23:36 +02:00
Anthony Scemama
f75ce67a87 FIxed Davidson 2016-09-25 22:14:17 +02:00
Anthony Scemama
dc287d7fe2 Changed N_states 2016-09-24 02:05:54 +02:00
Anthony Scemama
7851bfa8f3 Davidson slow but working 2016-09-23 19:12:15 +02:00
Anthony Scemama
0d8bbad750 LAPACK in davidson 2016-09-23 17:37:15 +02:00
Anthony Scemama
c8a5cf37cd Working on davidson 2016-09-23 16:16:48 +02:00
Anthony Scemama
18ff53e063 Improved diagonalization 2016-09-23 14:23:03 +02:00
Anthony Scemama
9c50e4de2e Optimized ninja 2016-09-23 10:01:26 +02:00
Anthony Scemama
0112cf20f3 automatic make -C ocaml 2016-09-23 09:38:20 +02:00
Anthony Scemama
605e8743f9 Added missing file 2016-09-22 22:16:14 +02:00
Anthony Scemama
1746a14717 Compiles with gfortran 2016-09-22 21:52:25 +02:00
Anthony Scemama
402a16fbd4 moved psi_energy 2016-09-22 16:26:54 +02:00
Anthony Scemama
2d8b3f75f3 Bug 2016-09-22 12:45:27 +02:00
Anthony Scemama
a305140125 Merge branch 'LCPQ-master' 2016-09-22 12:29:26 +02:00
Anthony Scemama
69a60559eb Bug with gfortran 2016-09-22 12:28:12 +02:00
Anthony Scemama
81bd99493b Merge branch 'master' of github.com:scemama/quantum_package 2016-09-22 12:19:56 +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
d171e34a38 Save Mono integrals to disk 2016-09-22 11:28:27 +02:00
Anthony Scemama
98059e87f5 Extracting davidson from slater rules 2016-09-20 17:29:02 +02:00
Emmanuel Giner
50d1f364e0 Phase problem fixed 2016-09-20 12:04:48 +02:00
Emmanuel Giner
376e4940db second order works for 2p 2016-09-19 18:06:34 +02:00
Emmanuel Giner
c6b7acbc4e definitive version for the second order of 1h2p and 2h1p 2016-09-19 13:38:37 +02:00
Emmanuel Giner
fbb1409b35 second order for 1h2p with mono excitations 2016-09-18 19:46:13 +02:00
Anthony Scemama
cc947afc89 Corrected PT2 for MRCC 2016-09-17 23:33:06 +02:00
Anthony Scemama
bd9d322068 Accelerated Davidson in MRCC 2016-09-17 01:54:44 +02:00
Anthony Scemama
342927be90 Rewrote s2 2016-09-17 00:13:04 +02:00
Anthony Scemama
89be407d7e Accelerated s2 2016-09-16 23:00:13 +02:00
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
732fa657f0 pseudo 2016-08-05 23:51:24 +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
Anthony Scemama
eb15a392be No more davidson on clients 2016-08-01 23:08:22 +02:00
Anthony Scemama
2dd38c0bdb Corrected linger bug 2016-08-01 20:31:23 +02:00
Anthony Scemama
36a6bd01c6 Removed prints 2016-08-01 20:03:46 +02:00
Yann Garniron
3bd401513d Bugs 2016-08-01 17:15:03 +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
Anthony Scemama
f1d5782aef Little optimizations 2016-07-27 14:05:51 +02:00
Anthony Scemama
e681b7c37d task server with pub socket 2016-07-26 18:29:52 +02:00
Anthony Scemama
91e412c783 Optim pseudos 2016-07-25 21:00:27 +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
Anthony Scemama
c9d6f89aa8 Change in MRCC_utils 2016-07-18 16:22:42 +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
0c30dc29d3 Corrected norm in MRCC 2016-07-13 01:10:36 +02:00
Anthony Scemama
862883cbde Merge branch 'garniron-master' into develop 2016-07-07 13:31:29 +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
Anthony Scemama
dccd92d351 Minilist 2016-07-07 12:48:07 +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
8e02fe0497 Selection criterion fixed in var_pt2_ratio 2016-07-05 14:03:03 +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
69f857b690 missing end subroutine 2016-06-20 16:21:13 +02:00
Anthony Scemama
5a4453b74e Accelerated pot_mo_ints.irp.f 2016-06-17 12:42:59 +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
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
39366f7ec1 mmap works for integrals 2016-06-14 13:59:05 +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
61daec6ee6 Removed all libint stuff 2016-06-03 11:12:41 +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
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
Anthony Scemama
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
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
330de7b32f H with pseudo doesnt segfault 2016-05-10 18:38:54 +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
Anthony Scemama
68247ee14a Repaired qp_ao_ints 2016-04-19 20:34:43 +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
Anthony Scemama
0a226a83f1 Not working 2016-04-16 22:25:35 +02:00
Anthony Scemama
5da6a5afa1 Merge branch 'master' into develop 2016-04-16 21:18:44 +02:00
Emmanuel Giner
80cf1472ca added the two body dm alpha beta 2016-04-04 17:28:49 +02:00
Anthony Scemama
4dda44e324 Added swap_mos program 2016-04-04 12:43:50 +02:00
Anthony Scemama
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
Anthony Scemama
7587b2bff9 Merge branch 'master' into develop 2016-03-30 01:21:48 +02:00
Anthony Scemama
c504518542 MRCC acceleration 2016-03-29 23:18:26 +02:00
Anthony Scemama
57709397d1 Cleaning 2016-03-28 23:45:25 +02:00
Anthony Scemama
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
Anthony Scemama
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
Anthony Scemama
d17af2fdc7 Added clean context termination to ZMQ 2016-02-22 20:17:48 +01:00
Anthony Scemama
d49dcb7d8f Terminating ZMQ context when parallel calculation is finished 2016-02-22 19:41:41 +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
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
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
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
Anthony Scemama
5470e05913 Added target_pt2_qmc 2015-10-19 17:28:08 +02:00
Anthony Scemama
adbfd7c90e bit_kind 2015-10-17 16:19:50 +02:00
Anthony Scemama
e01ac55470 Bug in pseudo 2015-10-17 15:01:15 +02:00
Anthony Scemama
5409607372 Accelerated pseudopotentials 2015-10-17 02:19:36 +02:00
Anthony Scemama
1363b436e3 Accelerated pseudopotentials 2015-10-16 14:33:57 +02:00
Anthony Scemama
e28de8a15e Merge branch 'master' of https://github.com/garniron/quantum_package into garniron-master 
Conflicts:
	ocaml/.gitignore
	plugins/CAS_SD/README.rst
	plugins/Full_CI/README.rst
	plugins/MRCC_Utils/README.rst
	plugins/Perturbation/README.rst
	src/Determinants/README.rst
	src/Ezfio_files/README.rst
 2015-10-16 13:55:32 +02:00
Yann Garniron
bbbc72341a minilist primitive/tri par alpha en cours 2015-10-16 13:06:19 +02:00
Anthony Scemama
57b9f1d0c2 Merge branch 'master' of github.com:scemama/quantum_package 2015-10-13 09:27:14 +02:00
Anthony Scemama
dc3cfb9dbd English 2015-10-06 15:33:11 +02:00
Anthony Scemama
21f18406b7 Integrals goind from Write to Read 2015-09-22 13:42:23 +02:00
Anthony Scemama
f04e6619a5 Memory allocation bug in Huckel guess corrected 2015-09-22 13:35:42 +02:00
Anthony Scemama
8b8946f1e3 OpenMP reduction bug for large systems solved 2015-09-22 13:05:42 +02:00
Anthony Scemama
6476d432be Added EZFIO.cfg for CISD 2015-09-22 09:47:07 +02:00
Anthony Scemama
3ca25bc422 Merge branch 'master' of lpqlx139:quantum_package 2015-09-22 09:36:41 +02:00
Anthony Scemama
914e88e366 Cleaned gitignore 2015-09-22 09:36:31 +02:00
Anthony Scemama
13ce974ee4 Corrected bug to read/write ao integrals 2015-09-19 15:05:28 +02:00
Anthony Scemama
c910257927 Tests OK again. 2015-09-19 02:00:26 +02:00
Anthony Scemama
ff2a0330d7 Compiles now 2015-09-19 01:53:23 +02:00
Anthony Scemama
979aa6a793 Bug in get_excitation_degree_vector 2015-09-19 01:37:44 +02:00
Anthony Scemama
f52e877f7c CISD save energy 2015-09-11 15:30:44 +02:00
Anthony Scemama
a55b3cb651 Merged with Manu MRCC 2015-09-08 16:37:46 +02:00
Anthony Scemama
b7fd9bb101 threshold in mo_pseudo_grid for QMC 2015-07-31 18:53:43 +02:00
Anthony Scemama
24faf493f3 Changed psi_svd into psi_bilinear 2015-07-30 16:05:28 +02:00
Anthony Scemama
e23dba89ba Accelerated MRCC 2015-07-29 18:27:07 +02:00
Anthony Scemama
f06d8dc257 Accelerated get_excitation_degree_vector 2015-07-29 16:08:28 +02:00
Anthony Scemama
7ef8ee171d Accelerated get_excitation_degree_vector 2015-07-29 15:35:01 +02:00
Anthony Scemama
ed7d11bf04 Fixed Davdison broken in previous commit 2015-07-28 19:00:26 +02:00
Anthony Scemama
01699dd0c1 i_H_j_phase_out missing in previous commit 2015-07-28 18:57:43 +02:00
Anthony Scemama
8671e53615 Merge branch 'master' of https://github.com/eginer/quantum_package into eginer-master 
Conflicts:
	plugins/CISD/README.rst
	plugins/CISD_SC2_selected/README.rst
	plugins/CISD_selected/README.rst
	plugins/DDCI_selected/README.rst
	plugins/MRCC_CASSD/.gitignore
	src/Determinants/davidson.irp.f
	src/Determinants/slater_rules.irp.f
	src/Ezfio_files/README.rst
 2015-07-28 18:36:50 +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
Anthony Scemama
7e1dc45418 Minor changes 2015-07-28 16:58:41 +02:00
Thomas Applencourt
b97e337f4b Refortorisation of update_readme 2015-07-28 16:45:45 +02:00
Manu
608f1fd302 MRCC_Utils_new seems to work, but not sure 2015-07-28 16:41:02 +02:00
Anthony Scemama
c6e67d0df7 Merge OK 2015-07-24 11:48:56 +02:00
Anthony Scemama
95cf564898 Lowercase in ocaml 2015-07-24 11:23:54 +02:00
Manu
83c8b0c3f8 Merge branch 'master' of github.com:eginer/quantum_package 2015-07-20 14:39:58 +02:00
Manu
3e3c0567e1 MRCC is ok with selected excitation operators 2015-07-20 14:19:11 +02:00
Thomas Applencourt
582c608b3e REMOVE EZFIO_FILE/REAMD.rst 2015-07-16 15:50:26 +02:00
Thomas Applencourt
99444757b1 Epic merge for the doc... 2015-07-16 15:44:51 +02:00
Thomas Applencourt
ec9bb7fad8 Remove README.rst in Ezfio_file 2015-07-16 15:22:29 +02:00
Thomas Applencourt
d067773d3a Fix coherency 2015-07-16 15:20:31 +02:00
Thomas Applencourt
e195685c4b Going back to png 2015-07-16 14:25:20 +02:00
Thomas Applencourt
aa2166bf1e Beter error handler 2015-07-16 12:15:07 +02:00
Thomas Applencourt
c7c9243c21 Fix README and graphiz 2015-07-16 10:40:57 +02:00
Emmanuel Giner
cd95492768 Merge pull request #3 from LCPQ/master 
merge
 2015-07-15 14:16:17 +02:00
Manu
a08101a3b7 Pull ok 2015-07-15 14:04:56 +02:00
Manu
0b3f0e4af6 Trying to pull 2015-07-15 14:02:13 +02:00
Manu
69250d7a2e Minor modiffs 2015-07-15 14:01:06 +02:00