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Commit Graph

417 Commits

Author SHA1 Message Date
256e2e6eae Merge branch 'master' of github.com:scemama/quantum_package
Conflicts:
	plugins/Full_CI_ZMQ/selection_slave.irp.f
2016-10-08 21:48:30 +02:00
bd9a93abc9 Selection only or selection+davidson helper 2016-10-08 21:44:47 +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
874e6845f0 updated selection_slave 2016-10-08 19:35:30 +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
a10c1f144b Allow fci_zmq to select 0 determinants for PT2 2016-10-07 12:27:30 +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
c2ccbad730 Repaired broken tests 2016-10-06 17:00:20 +02:00
e7375d1b9a Increased task sizes 2016-10-06 16:39:34 +02:00
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
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
77f34c67ad some cleaning 2016-10-04 09:52:41 +02:00
Yann Garniron
74ffa71dc6 fci_zmq with N_states > 1 2016-10-03 14:30:13 +02:00
2a0a5f8b6f Fixed assert:BANDON 2016-10-02 23:12:17 +02:00
35509fb65f Added S2 davidson to MRCC 2016-09-30 22:29:22 +02:00
53306453c2 Corrected bugs in CASSD 2016-09-30 16:41:51 +02:00
cbdc8f68d7 Corrected diagonalize_CI 2016-09-30 15:12:17 +02:00
e3114aa566 Added dummy selection 2016-09-28 21:14:35 +02:00
bca504aebd Minor changes 2016-09-28 00:20:26 +02:00
c5501ef1f9 Include S^2 inside davidson 2016-09-27 15:55:38 +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
72bff78dba Normalize in input of Davidson 2016-09-26 20:34:16 +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
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
1746a14717 Compiles with gfortran 2016-09-22 21:52:25 +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
7c2ed4214e Corrected S2 for MRCC 2016-09-18 00:33:19 +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
77b5e99687 Corrected memory access in MRCC 2016-09-15 22:01:46 +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
df72e480ca MRCC convergence 2016-09-13 09:37:58 +02:00