LCPQ/quantum_package
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Code Issues Releases Wiki Activity
2,100 Commits 6 Branches 5 Tags 93 MiB
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Commit Graph

127 Commits

Author SHA1 Message Date
Anthony Scemama
225c1f607e Manu changes 2016-11-04 17:34:05 +01:00
Anthony Scemama
6cea98112e Corrected bug with S2 in davidson 2016-11-04 17:31:39 +01:00
Anthony Scemama
a3e2292b8e Merge with Dr. Giner 2016-11-02 21:46:12 +01:00
Anthony Scemama
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
Anthony Scemama
8802d98849 wrong dimensions in s2_out 2016-10-27 13:49:29 +02:00
Anthony Scemama
4b525172bc Merge branch 'master' of github.com:scemama/quantum_package 2016-10-18 23:49:31 +02:00
Anthony Scemama
1185d70be7 Removed all ipc between Fortran and OCaml 2016-10-18 23:45:44 +02:00
Anthony Scemama
4119577ae8 Minor changes 2016-10-18 22:20:46 +02:00
Anthony Scemama
1fe1750f90 Removed residual in Davdison 2016-10-18 21:36:45 +02:00
Anthony Scemama
973065319c Introduced QR in Davidson 2016-10-18 19:29:50 +02:00
Anthony Scemama
62e8d1a0ac The qp_run queue now pops from the back 2016-10-18 13:38:45 +02:00
Anthony Scemama
5f83602578 Introduced IPC for qp_run and sub sockets 2016-10-12 12:09:33 +02:00
Anthony Scemama
c3a6b5ba6b Avoid extra calculation of S2 2016-10-11 23:42:05 +02:00
Anthony Scemama
7fcb4008de Improved parallel davidson 2016-10-11 22:45:40 +02:00
Anthony Scemama
f3a46c55c1 Fixed selection bug 2016-10-11 22:44:51 +02:00
Anthony Scemama
f11fe50ab6 Merge 2016-10-10 16:42:36 +02:00
Anthony Scemama
3050eedc1f Comments 2016-10-10 16:38:06 +02:00
Anthony Scemama
cde6fd07e3 merged 2016-10-10 16:03:56 +02:00
Anthony Scemama
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
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
Anthony Scemama
b75e7dd2c2 Fixed bug of dimensions in davidson 2016-10-07 12:22:43 +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
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
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
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
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
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
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
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
98059e87f5 Extracting davidson from slater rules 2016-09-20 17:29:02 +02:00