|
|
16972acba6
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2016-10-06 00:36:17 +02:00 |
|
|
|
2a53df423f
|
Added qp_create_guess
|
2016-10-06 00:36:05 +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
|
71c84f78f1
|
cleaning + microlisted splash_pq
|
2016-10-04 15:08:13 +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
|
74ffa71dc6
|
fci_zmq with N_states > 1
|
2016-10-03 14:30:13 +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 |
|
|
|
2a0a5f8b6f
|
Fixed assert:BANDON
|
2016-10-02 23:12:17 +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 |
|
|
|
35509fb65f
|
Added S2 davidson to MRCC
|
2016-09-30 22:29:22 +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 |
|
|
|
e3114aa566
|
Added dummy selection
|
2016-09-28 21:14:35 +02:00 |
|
|
|
0b769ccf32
|
EZFIO I/O for 1-e integrals
|
2016-09-28 20:27:59 +02:00 |
|
|
|
bca504aebd
|
Minor changes
|
2016-09-28 00:20:26 +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 |
|
|
|
9e5ec756b3
|
Fixed Context finalization error in OCaml
|
2016-09-27 10:31:08 +02:00 |
|
|
|
669e5cbd6f
|
Put fast davidson in mrcc
|
2016-09-27 10:10:39 +02:00 |
|
|
|
80805e7abc
|
N_det_generators <= N_det_selectors
|
2016-09-27 09:28:34 +02:00 |
|
|
|
4e7704a7ca
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2016-09-26 20:35:56 +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 |
|
|
|
7f60089223
|
Davidson is broken because N_states < N_states_diag
|
2016-09-24 02:21:27 +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 |
|
