|
|
c2a7d25615
|
FCI stops exactly at the required number of determinants
|
2016-11-22 12:55:42 +01:00 |
|
|
|
f326801e56
|
Fixed mrcepa0_general.irp.f
|
2016-11-21 23:31:28 +01:00 |
|
|
|
94d7aed238
|
Changed symmetrization of H_mrcc
|
2016-11-21 23:17:43 +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 |
|
Yann Garniron
|
aebc386a3e
|
removed selection_single
|
2016-11-21 13:45:32 +01:00 |
|
|
|
f2fdcb379d
|
Single state diagonalization in MRCC
|
2016-11-20 22:55:10 +01:00 |
|
|
|
7f9d19346e
|
Fixed compilation
|
2016-11-20 22:46:10 +01:00 |
|
|
|
ebcbcd8d35
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2016-11-20 22:45:11 +01:00 |
|
|
|
92c954143c
|
Bug in MRSC2
|
2016-11-20 22:14:06 +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 |
|
|
|
8c93d3b1a8
|
State following seems to work
|
2016-11-18 21:31:55 +01:00 |
|
|
|
38c6fc7bb8
|
Implemented dressed S2 matrix
|
2016-11-18 19:17:34 +01:00 |
|
|
|
5e3201cea9
|
Removed spin contaminants of Davidson
|
2016-11-18 15:06:33 +01:00 |
|
|
|
278c961c0f
|
Converge MRCC to 1.e-6
|
2016-11-17 23:28:37 +01:00 |
|
Thomas Applencourt
|
1b5166cecc
|
Merge pull request #176 from scemama/master
CAS_SD_ZMQ
|
2016-11-16 18:15:01 -06:00 |
|
|
|
3407b6df85
|
Resized array energy
|
2016-11-16 21:28:10 +01:00 |
|
|
|
13f2c5d5a9
|
Removed state-following in MRCC
|
2016-11-16 20:37:13 +01:00 |
|
|
|
6c452bb63a
|
Fixed selection slave
|
2016-11-16 15:18:24 +01:00 |
|
|
|
ba04ee0170
|
Added selection_cassd_slave
|
2016-11-16 14:52:12 +01:00 |
|
|
|
4ab7c939e9
|
Better load balancing in fci and cassd
|
2016-11-16 14:00:51 +01:00 |
|
|
|
53b8ef203f
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2016-11-15 18:40:11 +01:00 |
|
|
|
508670f693
|
Corrected bug in multi-state MRCC
|
2016-11-15 18:39:44 +01:00 |
|
|
|
83ff5065b9
|
Corrected bug in CAS_SD
|
2016-11-15 17:40:14 +01:00 |
|
|
|
b13e351f59
|
Fixed MRCC
|
2016-11-15 11:35:15 +01:00 |
|
|
|
ee658adeb7
|
State following in MRCC
|
2016-11-15 11:24:58 +01:00 |
|
|
|
c366c201eb
|
Corrected bug for multi-state MRCC
|
2016-11-15 10:32:57 +01:00 |
|
|
|
80d0a9420e
|
Corrected some bugs in MRCC
|
2016-11-14 23:57:23 +01:00 |
|
|
|
9a9c5037bb
|
Fixed tests
|
2016-11-14 20:43:42 +01:00 |
|
|
|
2b86f75527
|
Fixed travis tests
|
2016-11-14 19:56:54 +01:00 |
|
|
|
40d5274dae
|
logical comparisons with .eqv.
|
2016-11-14 19:33:17 +01:00 |
|
|
|
5e99f335ba
|
Forgot file
|
2016-11-14 17:58:21 +01:00 |
|
|
|
9dcc0ba7d9
|
Forgot file
|
2016-11-14 17:55:33 +01:00 |
|
|
|
576d4df3fb
|
Forgot file
|
2016-11-14 17:49:22 +01:00 |
|
|
|
1de1e540fe
|
Forgot file
|
2016-11-14 17:48:46 +01:00 |
|
|
|
5e1b077576
|
CAS_SD_ZMQ works with is_in_wavefunction
|
2016-11-14 17:41:30 +01:00 |
|
|
|
8ef4332406
|
Introduced CASSD ZMQ
|
2016-11-14 15:50:28 +01:00 |
|
|
|
b51cfbcfbe
|
Forgot file
|
2016-11-11 23:42:59 +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 |
|
|
|
b0497c6594
|
Updated FCI for S2 eig
|
2016-11-10 14:42:41 +01:00 |
|
|
|
b49fd6280d
|
Moved threshold_perturbation_pt2
|
2016-11-10 14:24:54 +01:00 |
|
|
|
57632c6d87
|
Added lambda_type=2
|
2016-11-10 13:37:39 +01:00 |
|
|
|
76a0d69d3b
|
Removed S2 in MRCC
|
2016-11-10 13:30:41 +01:00 |
|
|
|
12d3c31b48
|
Version with S2A in MRCC. Broken
|
2016-11-10 13:27:06 +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 |
|
|
|
2d1f40cae7
|
Better convergence of MRCC
|
2016-11-08 23:03:11 +01:00 |
|
|
|
7ac373c1b3
|
Fixed make_s2_eigenfunction
|
2016-11-08 11:07:17 +01:00 |
|
|
|
ea36e3aa28
|
Cleaned MRPT
|
2016-11-04 22:31:55 +01:00 |
|
Thomas Applencourt
|
f0c30cc7f2
|
Update qp_convert_qmcpack_to_ezfio.py
|
2016-11-04 16:00:47 -05:00 |
|
|
|
ab7735e3f3
|
Accelerated (7%) access to integrals in PT2
|
2016-11-04 19:15:45 +01:00 |
|
|
|
4aec6f2f00
|
Gained 10% by merging selection files
|
2016-11-04 18:39:36 +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 |
|
|
|
a5a34a02f1
|
Fixed get_ao_bielec_integral
|
2016-11-04 14:45:08 +01:00 |
|
|
|
09ead73dc7
|
Improvde Davdison in MRCC
|
2016-11-04 00:57:37 +01:00 |
|
|
|
a592143744
|
Working on mrpt
|
2016-11-03 12:05:19 +01:00 |
|
|
|
7769ea536c
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2016-11-03 00:31:27 +01:00 |
|
|
|
33e5b93866
|
Corrected bug for excited stated MRCC
|
2016-11-03 00:29:49 +01:00 |
|
|
|
e17e530ce1
|
Now compiles with gfortran
|
2016-11-02 23:55:19 +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
|
05e641de97
|
warning
|
2016-11-02 16:11:13 +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 |
|
|
|
1185d70be7
|
Removed all ipc between Fortran and OCaml
|
2016-10-18 23:45:44 +02:00 |
|
|
|
360d38a41d
|
Format error in loc_cele
|
2016-10-18 23:10:04 +02:00 |
|
|
|
43aa7a3de4
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2016-10-18 23:07:17 +02:00 |
|
|
|
2f1c7c5ce9
|
Small changes in MRCC
|
2016-10-18 23:07:03 +02:00 |
|
|
|
62e8d1a0ac
|
The qp_run queue now pops from the back
|
2016-10-18 13:38:45 +02:00 |
|
Yann Garniron
|
1f4cd4c318
|
optimized calculation of inactive amplitudes
|
2016-10-17 14:40:09 +02:00 |
|
Yann Garniron
|
b780a6540a
|
bugs in mrcepa0_general and mrcc_utils
|
2016-10-14 12:40:29 +02:00 |
|
Emmanuel Giner
|
bd91472407
|
selected integrals is ok
|
2016-10-12 21:29:15 +02:00 |
|
|
|
7906976c5a
|
Fixed IRP bug
|
2016-10-11 23:00:31 +02:00 |
|
|
|
b4827421ee
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2016-10-11 22:46:40 +02:00 |
|
|
|
fa3ffdd696
|
Comments in SVD of MRCC
|
2016-10-11 22:46:12 +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 |
|
|
|
9fe84ab137
|
Add read_wf to overwrite_with_cas
|
2016-10-11 09:44:28 +02:00 |
|
|
|
764a46230f
|
Merge
|
2016-10-10 17:02:26 +02:00 |
|
|
|
f11fe50ab6
|
Merge
|
2016-10-10 16:42:36 +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 |
|
|
|
de4cf9e3e1
|
Removed OpenMP in davidson
|
2016-10-09 00:11:50 +02:00 |
|
|
|
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 |
|
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
|
a73461035f
|
second order ok for 2h1p
|
2016-09-18 20:53:28 +02:00 |
|
Emmanuel Giner
|
fbb1409b35
|
second order for 1h2p with mono excitations
|
2016-09-18 19:46:13 +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 |
|
Emmanuel Giner
|
c2e04c647c
|
Interaction with Dyall Hamiltonian for the third order
|
2016-09-15 21:21:41 +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 |
|
|
|
df72e480ca
|
MRCC convergence
|
2016-09-13 09:37:58 +02:00 |
|
|
|
3ef5c490ef
|
Merge branch 'develop'
|
2016-09-11 22:46:16 +02:00 |
|
|
|
c7d339bb10
|
PT2 OK
|
2016-09-11 22:45:40 +02:00 |
|
|
|
fac640e39c
|
Patched apply_hole for temporary recompilation
|
2016-09-11 22:42:05 +02:00 |
|
Emmanuel Giner
|
0ebfef5233
|
new way works for the 1h2p
|
2016-09-11 13:13:46 +02:00 |
|
