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Commit Graph

1091 Commits

Author SHA1 Message Date
cc66ed86db Minor changes 2016-12-03 18:58:07 +01:00
07b48ef2f7 Updated install scripts 2016-12-02 12:04:38 +01:00
f9fce87440 Removed radomization 2016-11-30 22:49:03 +01:00
3adf8cdcb7 Accelerated MRSC2 2016-11-30 21:20:36 +01:00
eb8f1757ab Accelerated MRSC2 2016-11-30 20:57:24 +01:00
e9b7135b83 Fixed: Bug in Davdison and Davidson_MRCC 2016-11-30 20:09:50 +01:00
bc1e564f17 Fixed Travis 2016-11-30 18:07:14 +01:00
3ac00cc410 Merge branch 'master' into develop 2016-11-30 17:05:08 +01:00
d00c312361 Moved MRPT_Utils 2016-11-30 17:02:28 +01:00
45183fdd8d Fixed mrcc_selected 2016-11-29 17:54:10 +01:00
Emmanuel Giner
8c6bb03a23 Fixed the perturbation with psi_ref instead of psi_det 2016-11-25 23:07:45 +01:00
Emmanuel Giner
2ef6699aaa minor change in loc_exchange_int 2016-11-25 19:32:12 +01:00
Emmanuel Giner
ed1c7eb6f4 minor modifs in printing 2016-11-25 19:23:09 +01:00
3aa10822b5 protect itermax 2016-11-23 22:27:10 +01:00
c2a7d25615 FCI stops exactly at the required number of determinants 2016-11-22 12:55:42 +01:00
c11dfed16b Improved convergence of multi-state 2016-11-21 21:42:28 +01:00
ae7e9361b9 Improved convergence of multi-state 2016-11-21 21:25:38 +01:00
fe11f2bace Improved state following 2016-11-19 00:39:02 +01:00
9a06b970de State following OK 2016-11-18 22:22:46 +01:00
1446bf9ace Cleaned Davidson 2016-11-18 22:08:08 +01:00
5e3201cea9 Removed spin contaminants of Davidson 2016-11-18 15:06:33 +01:00
Thomas Applencourt
2376fc2f2d Create a main for MRPT_Utils 2016-11-17 10:38:58 -06:00
Emmanuel Giner
8a91b293bf now eigenfunction of S^2 2016-11-17 17:03:48 +01:00
Thomas Applencourt
1b5166cecc Merge pull request #176 from scemama/master
CAS_SD_ZMQ
2016-11-16 18:15:01 -06:00
816abadda8 Bug in random number 2016-11-16 22:08:43 +01:00
9e88e7f0de Put davdison_sze_max in EZFIO 2016-11-16 13:43:59 +01:00
3c230b42fe Introduced davidson_diag_hjj_sjj_mmap 2016-11-16 10:17:37 +01:00
508670f693 Corrected bug in multi-state MRCC 2016-11-15 18:39:44 +01:00
5e1b077576 CAS_SD_ZMQ works with is_in_wavefunction 2016-11-14 17:41:30 +01:00
7f89938ff2 Merge branch 'feature/cassd' into develop 2016-11-14 15:51:09 +01:00
8ef4332406 Introduced CASSD ZMQ 2016-11-14 15:50:28 +01:00
23e5036718 Better parallelization of Davidson 2016-11-14 13:33:36 +01:00
b97ca19a8c Made MRPT_Utils a core module 2016-11-11 23:12:48 +01:00
fe54cb2675 Introduced PT2 energy denomitator provider 2016-11-11 23:07:58 +01:00
5c56e066fc MRCC eigenfunction of S2 2016-11-09 22:00:44 +01:00
2a2e099bca Cleaned MRCC 2016-11-09 15:50:51 +01:00
TApplencourt
90418ec728 Working pseudo 2016-11-08 15:29:35 -06:00
9bfe41aa87 Merge branch 'master' of github.com:scemama/quantum_package 2016-11-08 17:04:26 +01:00
6ec786418a Merge branch 'master' of github.com:scemama/quantum_package 2016-11-08 17:04:12 +01:00
a1a2d88826 Removed ZMQ parallelization in Davidson 2016-11-08 16:59:29 +01:00
ee4e3eaa8e Fixed make_s2_eigenfunction 2016-11-08 12:46:47 +01:00
8649425188 Fixed make_s2_eigenfunction 2016-11-08 12:05:07 +01:00
7ac373c1b3 Fixed make_s2_eigenfunction 2016-11-08 11:07:17 +01:00
af2780860e Removed s2_eig -> Bug 2016-11-04 23:44:14 +01:00
4cd2976678 Fixed bug in occ_pattern 2016-11-04 23:17:38 +01:00
6f075d8c37 Repaired map_integrals 2016-11-04 18:08:20 +01:00
e8e35c8215 Corrected S2 bug in Davidson of MRCC 2016-11-04 18:03:32 +01:00
45f75131f6 Merge branch 'master' of github.com:scemama/quantum_package 2016-11-04 17:34:07 +01:00
225c1f607e Manu changes 2016-11-04 17:34:05 +01:00
6cea98112e Corrected bug with S2 in davidson 2016-11-04 17:31:39 +01:00
a5a34a02f1 Fixed get_ao_bielec_integral 2016-11-04 14:45:08 +01:00
a3e2292b8e Merge with Dr. Giner 2016-11-02 21:46:12 +01:00
Emmanuel Giner
d13853691a conflicts minimized for merge 2016-11-02 17:39:39 +01:00
Emmanuel Giner
124d918021 forgotten files 2016-11-02 16:01:01 +01:00
1a6caf66b5 Corrected print bug for excited states: 2016-11-02 12:12:36 +01:00
TApplencourt
25b360a409 Update documetation... 2016-11-01 17:07:55 -05:00
TApplencourt
b377e442a6 Add mising readme 2016-11-01 16:20:26 -05:00
203876a0d6 Removed useless unbind 2016-10-31 19:44:30 +01:00
3946c710fe Accelerated mono-excitations (mipi miip) 2016-10-28 22:37:05 +02:00
156a3f551b Accelerated integral access 2016-10-28 22:06:25 +02:00
08ac74cc2d Fixed binding bug 2016-10-28 18:18:46 +02:00
afc4111e24 Fixed "Unable to bind socket" 2016-10-28 17:40:36 +02:00
8802d98849 wrong dimensions in s2_out 2016-10-27 13:49:29 +02:00
Yann Garniron
5b5e45e1ca Ndet sized arrays on stack in slater_rules 2016-10-26 14:56:37 +02:00
Yann Garniron
6df982f2d0 wrongly dimensioned s2_out in davidson_diag_hs2 2016-10-26 12:28:41 +02:00
4b525172bc Merge branch 'master' of github.com:scemama/quantum_package 2016-10-18 23:49:31 +02:00
1185d70be7 Removed all ipc between Fortran and OCaml 2016-10-18 23:45:44 +02:00
32f9b1a773 Merge branch 'master' of github.com:scemama/quantum_package 2016-10-18 22:50:43 +02:00
4119577ae8 Minor changes 2016-10-18 22:20:46 +02:00
1fe1750f90 Removed residual in Davdison 2016-10-18 21:36:45 +02:00
973065319c Introduced QR in Davidson 2016-10-18 19:29:50 +02:00
62e8d1a0ac The qp_run queue now pops from the back 2016-10-18 13:38:45 +02:00
Emmanuel Giner
bd91472407 selected integrals is ok 2016-10-12 21:29:15 +02:00
5f83602578 Introduced IPC for qp_run and sub sockets 2016-10-12 12:09:33 +02:00
e356e97e16 Introduced qp_run -slave 2016-10-12 11:26:21 +02:00
c3a6b5ba6b Avoid extra calculation of S2 2016-10-11 23:42:05 +02:00
7fcb4008de Improved parallel davidson 2016-10-11 22:45:40 +02:00
f3a46c55c1 Fixed selection bug 2016-10-11 22:44:51 +02:00
Emmanuel Giner
82a29d5603 no vvv integrals is ok 2016-10-11 19:03:23 +02:00
6e897584e9 Bug in integrals 2016-10-10 17:08:53 +02:00
764a46230f Merge 2016-10-10 17:02:26 +02:00
3050eedc1f Comments 2016-10-10 16:38:06 +02:00
cde6fd07e3 merged 2016-10-10 16:03:56 +02:00
c24c13a876 Fixed openmp private/public bug in MRCC 2016-10-10 14:48:49 +02:00
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
f82137ca36 Fixed : Forgot argument in davidson function 2016-10-09 23:25:24 +02:00
4e829fd4b8 Corrected bug 2016-10-09 23:00:14 +02:00
617809538e Removed prints 2016-10-09 22:56:16 +02:00
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
de4cf9e3e1 Removed OpenMP in davidson 2016-10-09 00:11:50 +02:00
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
fc90d61d5e Fixed H_u_0_nstates N_st /= N_states_diag 2016-10-07 19:51:08 +02:00
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
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
f7a2710f5c Corrected bug in transposed collector 2016-10-07 09:46:59 +02:00
693604d338 Improve parallel davidson 2016-10-07 00:42:03 +02:00
1de02c46e6 Merge branch 'master' of github.com:scemama/quantum_package 2016-10-06 17:39:23 +02:00
8c8a571399 Corrected bug in pseudo 2016-10-06 17:39:15 +02:00
e7375d1b9a Increased task sizes 2016-10-06 16:39:34 +02:00
311df93d20 Corrected N_states N_states_diag i parallel davidson 2016-10-06 14:35:43 +02:00
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
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
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
7ef1cf6e67 Put ao_overlap back into ao_basis 2016-10-02 23:04:20 +02:00
7d320f213f Accelerated pseudo 2016-10-01 18:04:25 +02:00
ac7ae61016 Removed debug in pseudo 2016-10-01 17:24:08 +02:00
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
53306453c2 Corrected bugs in CASSD 2016-09-30 16:41:51 +02:00
b21cfe99c8 Merge branch 'master' of github.com:scemama/quantum_package 2016-09-30 15:35:10 +02:00
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
cbdc8f68d7 Corrected diagonalize_CI 2016-09-30 15:12:17 +02:00
7219dda33b Corrected S2 in davidson 2016-09-29 22:34:53 +02:00
0b769ccf32 EZFIO I/O for 1-e integrals 2016-09-28 20:27:59 +02:00
99bfb591e1 Forgot file 2016-09-27 16:28:27 +02:00
c5501ef1f9 Include S^2 inside davidson 2016-09-27 15:55:38 +02:00
80805e7abc N_det_generators <= N_det_selectors 2016-09-27 09:28:34 +02:00
72bff78dba Normalize in input of Davidson 2016-09-26 20:34:16 +02:00
a30a00bab9 Moved n_states_diag 2016-09-25 23:28:25 +02:00
4d31da34ff Accelerated davidson 2016-09-25 22:55:07 +02:00
8e47ce1a3c Gaussian vectors in Davidson 2016-09-25 22:23:36 +02:00
f75ce67a87 FIxed Davidson 2016-09-25 22:14:17 +02:00
dc287d7fe2 Changed N_states 2016-09-24 02:05:54 +02:00
7851bfa8f3 Davidson slow but working 2016-09-23 19:12:15 +02:00
0d8bbad750 LAPACK in davidson 2016-09-23 17:37:15 +02:00
c8a5cf37cd Working on davidson 2016-09-23 16:16:48 +02:00
18ff53e063 Improved diagonalization 2016-09-23 14:23:03 +02:00
9c50e4de2e Optimized ninja 2016-09-23 10:01:26 +02:00
0112cf20f3 automatic make -C ocaml 2016-09-23 09:38:20 +02:00
605e8743f9 Added missing file 2016-09-22 22:16:14 +02:00
1746a14717 Compiles with gfortran 2016-09-22 21:52:25 +02:00
402a16fbd4 moved psi_energy 2016-09-22 16:26:54 +02:00
2d8b3f75f3 Bug 2016-09-22 12:45:27 +02:00
a305140125 Merge branch 'LCPQ-master' 2016-09-22 12:29:26 +02:00
69a60559eb Bug with gfortran 2016-09-22 12:28:12 +02:00
81bd99493b Merge branch 'master' of github.com:scemama/quantum_package 2016-09-22 12:19:56 +02:00
8a87b924f9 Merge branch 'LCPQ-master'
Conflicts:
	src/Integrals_Monoelec/pot_mo_ints.irp.f
2016-09-22 12:19:43 +02:00
dd60cda0ee --amend 2016-09-22 12:15:20 +02:00
d171e34a38 Save Mono integrals to disk 2016-09-22 11:28:27 +02:00
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
cc947afc89 Corrected PT2 for MRCC 2016-09-17 23:33:06 +02:00
bd9d322068 Accelerated Davidson in MRCC 2016-09-17 01:54:44 +02:00
342927be90 Rewrote s2 2016-09-17 00:13:04 +02:00
89be407d7e Accelerated s2 2016-09-16 23:00:13 +02:00
a583b54308 Accelerated Davidson for multiple states 2016-09-16 18:57:15 +02:00
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
9ddb60fd2e Removed diagonalize_s2 2016-09-15 16:11:34 +02:00
76f4087227 Print S2 in MRCC 2016-09-15 14:31:34 +02:00
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
84f8556d8d Reverted davidson 2016-09-08 22:42:16 +02:00
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
732fa657f0 pseudo 2016-08-05 23:51:24 +02:00
807c7b8ce6 Lambda-free MRCC now works 2016-08-05 17:53:20 +02:00
8b530a6db6 Added PT2 to FCI ZMQ 2016-08-04 15:15:14 +02:00
eb15a392be No more davidson on clients 2016-08-01 23:08:22 +02:00
2dd38c0bdb Corrected linger bug 2016-08-01 20:31:23 +02:00
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
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
f1d5782aef Little optimizations 2016-07-27 14:05:51 +02:00