Emmanuel Giner
|
c4ded9dcfb
|
added basis correction and test
|
2020-04-06 15:06:16 +02:00 |
|
Emmanuel Giner
|
659d095a56
|
Merge pull request #100 from QuantumPackage/dev
Dev
|
2020-04-06 00:52:26 +02:00 |
|
|
|
a0e55498da
|
Fixed never stopping FCI
|
2020-04-06 00:03:59 +02:00 |
|
Emmanuel Giner LCT
|
6db77c320b
|
parallel sections for dft_utils_in_r
|
2020-04-05 13:58:17 +02:00 |
|
Emmanuel Giner
|
408af98512
|
renaming in functionals/sr_pbe.irp.f
|
2020-04-02 16:24:33 +02:00 |
|
Emmanuel Giner
|
25102d79a3
|
fixed a bug in two_rdm, added the possibility to Write/Read the all_states active 2 rdm
|
2020-04-02 14:22:01 +02:00 |
|
Emmanuel Giner LCT
|
7ea6226a47
|
Merge branch 'dev' into cleaning_dft
|
2020-03-31 19:03:41 +02:00 |
|
Emmanuel Giner LCT
|
a659174451
|
cleaned some dirty non ascii character
|
2020-03-31 18:40:20 +02:00 |
|
Emmanuel Giner
|
b85f60627f
|
cleaning in functionals
|
2020-03-31 14:25:01 +02:00 |
|
Emmanuel Giner
|
506f1cb094
|
modified pbe.irp.f
|
2020-03-31 14:13:49 +02:00 |
|
Emmanuel Giner
|
7bd7b6294c
|
removed small bug
|
2020-03-30 19:30:29 +02:00 |
|
Emmanuel Giner
|
063720a6b7
|
Merge remote-tracking branch 'origin/dev' into cleaning_dft
|
2020-03-30 18:34:03 +02:00 |
|
Emmanuel Giner
|
f4fa819249
|
cleaning in dft
|
2020-03-30 17:40:24 +02:00 |
|
Emmanuel Giner
|
9d2d00f040
|
more cleaning in functionals
|
2020-03-30 16:00:50 +02:00 |
|
Emmanuel Giner
|
192854f771
|
minor cleaning in dft_utils_in_r
|
2020-03-27 18:06:31 +01:00 |
|
Emmanuel Giner
|
0a6ad5f6de
|
removed stupid bug in src/dft_utils_one_e/utils.irp.f
|
2020-03-27 14:34:38 +01:00 |
|
Emmanuel Giner
|
f51aa26d2b
|
Bug seems fixed in casscf ... ?
|
2020-03-25 16:13:26 +01:00 |
|
Emmanuel Giner
|
8f7e7ff264
|
bug in CASSCF
|
2020-03-25 16:01:20 +01:00 |
|
Emmanuel Giner
|
bd51efc011
|
added all_but_del_orb in a clean way
|
2020-03-24 12:01:21 +01:00 |
|
|
|
b4d6ffeffa
|
en - ne
|
2020-03-24 09:32:16 +01:00 |
|
|
|
82e184c516
|
Rename e_n - n_e
|
2020-03-24 09:09:54 +01:00 |
|
Emmanuel Giner
|
50123076a0
|
cleaning and renamed a lot of stuffs in dft and density matrices
|
2020-03-23 01:19:30 +01:00 |
|
Emmanuel Giner
|
26474d9c46
|
cleaning in dft_utils_in_r
|
2020-03-22 21:59:21 +01:00 |
|
Emmanuel Giner
|
6d0bcd96ed
|
removed some useless cas_dft_one_e_dm
|
2020-03-22 20:46:13 +01:00 |
|
Emmanuel Giner
|
d9bb07a2f2
|
renamed two rdm in casscf
|
2020-03-22 18:18:18 +01:00 |
|
Emmanuel Giner
|
2e90197987
|
renamed and documented properly all providers for two rdms
|
2020-03-22 18:09:04 +01:00 |
|
Emmanuel Giner
|
7f88580052
|
renamed files of routines in 2rdm
|
2020-03-22 17:23:21 +01:00 |
|
Emmanuel Giner
|
570a710de5
|
renamed two rdm
|
2020-03-22 17:21:49 +01:00 |
|
Emmanuel Giner
|
6b282c042c
|
all 2rdm clean and work with openmp
|
2020-03-22 17:15:39 +01:00 |
|
Emmanuel Giner
|
d96108f772
|
openmp for multi state 2rdm work
|
2020-03-20 22:20:12 +01:00 |
|
Emmanuel Giner
|
d7b2714521
|
alpha beta 2rdm work for openmp
|
2020-03-20 20:32:16 +01:00 |
|
Emmanuel Giner
|
27ab9ed2d7
|
alpha alpha 2rdm work for openmp
|
2020-03-20 20:22:48 +01:00 |
|
Emmanuel Giner
|
068c3fa027
|
beginning to put openmp in all_states 2rdm
|
2020-03-20 14:36:52 +01:00 |
|
Emmanuel Giner
|
d04774c435
|
still cleaning in two_body_rdm
|
2020-03-20 14:30:46 +01:00 |
|
Emmanuel Giner
|
244831673d
|
openmp version of state average dm work
|
2020-03-20 11:04:36 +01:00 |
|
Emmanuel Giner
|
cac0146fe9
|
orb range routines omp seem to work
|
2020-03-20 10:41:03 +01:00 |
|
Emmanuel Giner
|
c3f181c454
|
only active and full 2 rdms are ok
|
2020-03-19 15:57:49 +01:00 |
|
|
|
95bf96feb9
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2020-03-18 16:43:44 +01:00 |
|
|
|
646e49a818
|
Slowly merging periodic in dev
|
2020-03-18 16:35:41 +01:00 |
|
|
|
44d73d232a
|
Merge branch 'dev' into to_merge
|
2020-03-18 16:29:48 +01:00 |
|
Emmanuel Giner
|
3e0ada9538
|
beginning the cleaning of two_body_rdm
|
2020-03-18 15:13:49 +01:00 |
|
|
|
be3aa1af71
|
Removed divide by zero for travis
|
2020-03-18 10:50:16 +01:00 |
|
|
|
79f47d024b
|
First python3 3 working installation
|
2020-03-17 18:02:29 +01:00 |
|
|
|
1a1d73cd6c
|
Message for S2 eigenvalues
|
2020-03-17 16:14:55 +01:00 |
|
|
|
d9e2024554
|
Cleaning in CIPSI
|
2020-03-07 11:41:08 +01:00 |
|
|
|
22e54cecd1
|
Fixed broken filter_integrals in h_apply
|
2020-03-06 15:47:33 +01:00 |
|
|
|
fa258a9bf0
|
Merge localhost:qp2 into dev
|
2020-03-06 13:57:08 +01:00 |
|
|
|
2d81db3911
|
More stable SCF
|
2020-03-06 13:55:37 +01:00 |
|
|
|
5951d4338a
|
More robust SCF
|
2020-03-06 13:36:46 +01:00 |
|
|
|
ac35c8dbbb
|
Added f77_zmq_free.h for gfortran
|
2020-03-05 14:19:43 +01:00 |
|
|
|
28578c0562
|
use zmq_f77_free.h
|
2020-03-05 08:51:39 +01:00 |
|
|
|
4741f2f544
|
Blanks at end of line
|
2020-02-27 10:16:27 +01:00 |
|
|
|
eac877dd44
|
Removed dead code
|
2020-02-26 23:30:38 +01:00 |
|
|
|
3cf55e2676
|
print_energy.irp.f
|
2020-02-26 15:58:14 +01:00 |
|
|
|
547fea1d58
|
Sorted and uniqued REPLACE file
|
2020-02-26 09:52:48 +01:00 |
|
|
|
e4734e9480
|
Removed old ZMQ-PT2 routines
|
2020-02-26 09:48:31 +01:00 |
|
|
|
6676c9fa7b
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2020-02-20 20:53:20 +01:00 |
|
|
|
5c404a21d9
|
Merge branch 'master' into dev
|
2020-02-20 20:51:32 +01:00 |
|
Kevin Gasperich
|
38a92488f6
|
Update occ_pattern.irp.f
|
2020-02-20 12:49:34 -06:00 |
|
|
|
56cd9239fd
|
Merge pull request #76 from QuantumPackage/features_emsl
Features emsl
|
2020-02-12 14:39:15 -06:00 |
|
|
|
d923ba2752
|
Merge branch 'master' into features_emsl
|
2020-02-12 14:01:42 -06:00 |
|
|
|
82e68255b2
|
Removed qmcpack specific function
|
2020-02-12 13:08:05 -06:00 |
|
|
|
47eef124ef
|
Fixed test file
|
2020-02-05 16:49:59 +01:00 |
|
|
|
5d6805f926
|
Fixing tests
|
2020-02-05 14:27:28 +01:00 |
|
|
|
8af3e708ad
|
Fixing tests
|
2020-02-05 13:11:04 +01:00 |
|
|
|
a812993d8c
|
Fixed tests
|
2020-02-05 11:48:44 +01:00 |
|
|
|
514b3172fc
|
Merge remote-tracking branch 'origin/dev' into features_periodic
|
2020-01-13 14:14:01 +01:00 |
|
|
|
c50707568c
|
New weights in selection
|
2020-01-07 15:48:37 +01:00 |
|
|
|
9fd07ced0e
|
Merge branch 'master' into dev
|
2020-01-07 11:44:20 +01:00 |
|
Anouar Benali
|
aded338cc5
|
Fix for save_for_qmcpack (#72)
|
2020-01-02 13:17:17 -06:00 |
|
|
|
0da7d27422
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2019-12-17 11:36:20 +01:00 |
|
|
|
8a7d12efdf
|
Fixed
|
2019-12-17 11:36:10 +01:00 |
|
|
|
172e245543
|
Fixed parallel selection with a huge nb of slaves
|
2019-12-17 11:27:35 +01:00 |
|
|
|
0b2fe07290
|
New selection scheme with SA, variance and rPT2
|
2019-12-17 10:54:03 +01:00 |
|
Kevin Gasperich
|
f65b7c0ead
|
minor name change
|
2019-12-09 12:16:48 -06:00 |
|
|
|
15ab29206c
|
Fixed type conversions
|
2019-12-03 00:15:01 +01:00 |
|
|
|
eb3a8a679c
|
Working on periodic
|
2019-12-02 19:25:35 +01:00 |
|
|
|
46d61b4117
|
Added imaginary EZFIO arrays for one-e
|
2019-12-02 18:18:30 +01:00 |
|
|
|
6d064b9bf0
|
Added ao_one_e_ints_periodic
|
2019-12-02 16:20:11 +01:00 |
|
|
|
2f3ce3d59a
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2019-12-02 15:01:42 +01:00 |
|
|
|
cc5543d5bf
|
Dynamic Davidson threshold
|
2019-11-26 10:22:07 +01:00 |
|
|
|
fe56579ae4
|
Safe lapack calls with int32
|
2019-11-21 09:56:30 +01:00 |
|
|
|
4fa043f9af
|
print
|
2019-11-20 16:47:41 +01:00 |
|
|
|
b9c828b6a1
|
Merge branch 'bugfix' into dev
|
2019-11-19 19:02:53 +01:00 |
|
|
|
9a149e4cfb
|
Fixed selection weight on slaves
|
2019-11-19 18:59:34 +01:00 |
|
|
|
8185c9420e
|
Merge branch 'master' into dev
|
2019-11-19 18:07:59 +01:00 |
|
|
|
55736addf2
|
Update tests
|
2019-11-19 18:07:51 +01:00 |
|
|
|
bca317a415
|
Optimizations
|
2019-11-19 00:07:21 +01:00 |
|
|
|
08d197ebbb
|
Optimizations
|
2019-11-18 20:06:05 +01:00 |
|
|
|
0f8ea82d68
|
Don't recompute 1st Davidson iteration
|
2019-11-18 15:56:26 +01:00 |
|
|
|
328672f6be
|
Comments
|
2019-10-30 15:28:46 +01:00 |
|
|
|
4087f1ebbc
|
Update fci tests
|
2019-10-29 18:00:09 +01:00 |
|
|
|
35f7b26ec5
|
Fixed bug in get_d0
|
2019-10-29 12:15:20 +01:00 |
|
|
|
7237e885c3
|
Removed debbuging code
|
2019-10-29 01:26:34 +01:00 |
|
|
|
b7fc1b94a6
|
Fixed bug in singles
|
2019-10-29 01:22:42 +01:00 |
|
|
|
ced612bd06
|
Shortened file names
|
2019-10-28 18:24:48 +01:00 |
|
Emmanuel Giner LCT
|
294cd677f1
|
added EZFIO.cfg and test file for casscf
|
2019-10-28 16:11:23 +01:00 |
|
Emmanuel Giner LCT
|
6fb14f05a7
|
added EZFIO.cfg
|
2019-10-28 16:08:37 +01:00 |
|
Emmanuel Giner LCT
|
b470cb6c1e
|
state average works
|
2019-10-25 17:31:09 +02:00 |
|
Emmanuel Giner LCT
|
65a5b87a43
|
put the correct weight in the 2RDM
|
2019-10-25 01:30:30 +02:00 |
|
