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2,009 Commits 6 Branches 5 Tags 93 MiB
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957 Commits

Author SHA1 Message Date
Yann Garniron
30eda7b248 removed OMP - double work 2016-10-10 14:45:58 +02:00
Yann Garniron
61f1e0814a better scheduling in davidson_process 2016-10-10 10:13:57 +02:00
Anthony Scemama
f82137ca36 Fixed : Forgot argument in davidson function 2016-10-09 23:25:24 +02:00
Anthony Scemama
4e829fd4b8 Corrected bug 2016-10-09 23:00:14 +02:00
Anthony Scemama
617809538e Removed prints 2016-10-09 22:56:16 +02:00
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