Emmanuel Giner LCT
6db77c320b
parallel sections for dft_utils_in_r
2020-04-05 13:58:17 +02:00
Kevin Gasperich
b749313762
started kpts nos
2020-04-03 14:49:11 -05:00
Kevin Gasperich
cea311077c
more information printed in case of error
2020-04-03 10:24:06 -05:00
Kevin Gasperich
b2a928f022
fixed complex dist davidson (zmq)
2020-04-03 10:23:35 -05:00
Kevin Gasperich
1e2a8455d3
converter fixes
2020-04-02 10:04:54 -05:00
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
Kevin Gasperich
338f9ca2f8
updated nexus converter
2020-04-01 19:45:39 -05:00
Kevin Gasperich
5fee067556
escape newline in nexus script
2020-03-31 14:38:23 -05:00
Kevin Gasperich
ee40465648
kpt loop range in nexus script
2020-03-31 14:32:26 -05:00
Kevin Gasperich
1efe61efd0
nexus script to generate pyscf input with twists
2020-03-31 14:24:32 -05:00
Kevin Gasperich
1277f78d72
updated converter
2020-03-31 14:20:20 -05:00
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
Kevin Gasperich
4a31254d6b
fixed AO/MO mistake in bitmask
2020-03-27 11:29:24 -05:00
Emmanuel Giner
0a6ad5f6de
removed stupid bug in src/dft_utils_one_e/utils.irp.f
2020-03-27 14:34:38 +01:00
Kevin Gasperich
f17b36c3e4
Merge branch 'features_kpts' of github:QuantumPackage/qp2 into features_kpts
2020-03-26 16:48:56 -05:00
Kevin Gasperich
2845b1c8ea
fixed mpi double include
2020-03-26 16:46:52 -05:00
Kevin Gasperich
9ddd8f5e7d
explicit types
2020-03-26 15:36:15 -05:00
Kevin Gasperich
437846e4d2
printing
2020-03-26 11:46:32 -05:00
Kevin Gasperich
9fa523fe66
fixed kpts cipsi
2020-03-26 11:30:15 -05:00
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
Kevin Gasperich
e638a640f0
problem with 1rdm kpts
2020-03-24 16:43:04 -05:00
Kevin Gasperich
92f321e594
ci kpts
2020-03-24 09:54:48 -05:00
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
Kevin Gasperich
8c68369a3b
debugging
2020-03-23 08:05:27 -05:00
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
Kevin Gasperich
2371bdf9a3
kpts diag
2020-03-20 14:20:04 -05:00
Kevin Gasperich
d0fe9aad4f
scf kpts
2020-03-20 12:22:10 -05:00
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
Kevin Gasperich
a0eb1d34db
scf kpts
2020-03-18 16:30:27 -05:00
Kevin Gasperich
380cbdcbb5
working on scf kpts
2020-03-18 15:55:53 -05:00
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
Kevin Gasperich
84531d8021
working on kpts
2020-03-17 17:57:56 -05:00
79f47d024b
First python3 3 working installation
2020-03-17 18:02:29 +01:00
Kevin Gasperich
92294cf973
cleaner ao ortho canonical for kpts
2020-03-17 10:30:34 -05:00
1a1d73cd6c
Message for S2 eigenvalues
2020-03-17 16:14:55 +01:00
Kevin Gasperich
70cfbbd631
ao ortho kpts
2020-03-16 16:35:35 -05:00
Kevin Gasperich
38337eb0dc
notes
2020-03-16 13:22:33 -05:00
Kevin Gasperich
13f685722d
small converter patch
2020-03-16 13:17:36 -05:00
Kevin Gasperich
3ebad92f76
complex hf bitmask
2020-03-16 12:10:15 -05:00
Kevin Gasperich
8e615f6788
fixed complex/real bug
2020-03-16 11:38:19 -05:00
Kevin Gasperich
072067c4fa
fixed bug?
2020-03-16 11:16:41 -05:00
Kevin Gasperich
b547d97452
typo
2020-03-16 11:15:42 -05:00
Kevin Gasperich
922eeb24c0
starting kpts
2020-03-12 18:22:37 -05:00
Kevin Gasperich
d504108a33
testing
2020-03-12 18:21:50 -05:00
Kevin Gasperich
25181963f8
fixed range error
2020-03-12 18:05:36 -05:00
Kevin Gasperich
508fb9526d
cleanup kpt bitmask
2020-03-12 18:02:54 -05:00
Kevin Gasperich
a3195ae08a
complex mo swap
2020-03-12 18:02:18 -05:00
Kevin Gasperich
82b6bccc37
printing
2020-03-12 18:02:03 -05:00
Kevin Gasperich
d44a22f3d8
fix bitmask for kpoint ordered MOs
2020-03-12 16:09:00 -05:00
Kevin Gasperich
7be57b7a14
read complex orbitals
2020-03-12 16:07:28 -05:00
Kevin Gasperich
120e421239
updated converter
2020-03-12 16:06:31 -05:00
Kevin Gasperich
01360efd84
working on converter
...
hdf5 outputs c-contiguous numpy arrays
ezfio assumes arrays are fortran-ordered
np.view can be used to get re,im parts as floats with doubling of one dimension
(last for c-contiguous, possibly first for f-contiguous?)
working on changing the converter to minimize transposing, reshaping, taking re/im parts, stacking, etc.
2020-03-11 17:44:47 -05:00
Kevin Gasperich
b0bf0c79d6
removed unused functions from converter
2020-03-11 15:16:58 -05:00
Kevin Gasperich
f07bdee9cd
converter cleanup
2020-03-11 13:48:35 -05:00
Kevin Gasperich
8411167e90
cleaning up converter
2020-03-10 18:10:55 -05:00
d9e2024554
Cleaning in CIPSI
2020-03-07 11:41:08 +01:00
Kevin Gasperich
c5726abb13
wrong types
2020-03-06 11:09:29 -06:00
Kevin Gasperich
7145a7d916
fixed wrong types
2020-03-06 09:00:30 -06:00
22e54cecd1
Fixed broken filter_integrals in h_apply
2020-03-06 15:47:33 +01:00
Kevin Gasperich
8bfac5669a
fixed complex kind
2020-03-06 08:46:10 -06:00
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
Kevin Gasperich
bb8d52fc69
cleanup
2020-03-05 15:57:40 -06:00
Kevin Gasperich
046c71feca
complex davidson
2020-03-05 14:26:15 -06:00
df4c9431d0
Fixed compilation problems
2020-03-05 15:53:45 +01:00
ac35c8dbbb
Added f77_zmq_free.h for gfortran
2020-03-05 14:19:43 +01:00
717b35cf38
Renaming complex -> cplx
2020-03-05 09:06:29 +01:00
d19aee172c
Renamed variables with too long names
2020-03-05 09:00:45 +01:00
28578c0562
use zmq_f77_free.h
2020-03-05 08:51:39 +01:00
Kevin Gasperich
d6fb0f63fe
complex cleanup
2020-03-04 18:20:03 -06:00
Kevin Gasperich
5b214ac3c1
finished complex selection
2020-03-04 18:00:54 -06:00
Kevin Gasperich
10fc3a6fc4
working on complex selection
2020-03-03 18:45:24 -06:00
Kevin Gasperich
299243e2ce
working on complex cipsi
2020-03-03 17:48:46 -06:00
Kevin Gasperich
17b9b423a9
working on complex cipsi
2020-02-27 18:46:22 -06:00
4741f2f544
Blanks at end of line
2020-02-27 10:16:27 +01:00
Kevin Gasperich
20d5bcd9d5
working on complex cipsi
2020-02-26 17:01:41 -06:00
eac877dd44
Removed dead code
2020-02-26 23:30:38 +01:00
Kevin Gasperich
47d27186dc
minor changes in complex davidson
2020-02-26 13:35:51 -06:00
Kevin Gasperich
6b3593bf74
complex diagonalize_ci
2020-02-26 13:14:25 -06:00
3cf55e2676
print_energy.irp.f
2020-02-26 15:58:14 +01:00
8594f26e45
Merge branch 'dev' into features_periodic
2020-02-26 10:54:38 +01:00
cb0a9d2750
Merge branch 'master' into features_periodic
2020-02-26 10:46:31 +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
Kevin Gasperich
9ea4377f07
working on complex davidson
2020-02-25 17:52:34 -06:00
Kevin Gasperich
102d930452
complex qr
2020-02-25 16:19:07 -06:00
Kevin Gasperich
f869d347b8
working on complex davidson
2020-02-25 13:09:15 -06:00
Kevin Gasperich
5418ed0f1c
notes
2020-02-25 10:27:08 -06:00
Kevin Gasperich
7e3e2b9db9
minor
2020-02-25 10:26:53 -06:00
Kevin Gasperich
f7a7ba2a3e
started complex h_apply
2020-02-25 09:11:16 -06:00
Kevin Gasperich
01d6d5acbc
complex nos
2020-02-24 18:12:30 -06:00
Kevin Gasperich
338e793ed6
complex zmq determinants
2020-02-24 16:36:56 -06:00
Kevin Gasperich
3982ee4479
s2 complex
2020-02-24 15:57:20 -06:00
Kevin Gasperich
dffd10375b
wee complex slater rules
2020-02-24 15:11:13 -06:00
Kevin Gasperich
ed5a9fa404
finished complex slater rules
2020-02-24 15:02:05 -06:00
Kevin Gasperich
a2b662d795
i_h_j_single_spin_complex
2020-02-24 14:54:48 -06:00
Kevin Gasperich
7d55f314a4
i_h_psi_minilist_complex
2020-02-24 14:53:22 -06:00
Kevin Gasperich
6584bd46db
i_h_psi_complex
2020-02-24 14:50:06 -06:00
Kevin Gasperich
c2e1301f27
fixed orbital ordering for complex
2020-02-24 14:43:01 -06:00
Kevin Gasperich
953cf04616
separated psi_coef_min/max from abs_psi_coef_min/max
2020-02-24 13:38:49 -06:00
Kevin Gasperich
315ad54dc7
separated providers for sorted wfn
...
separate psi_coef_sorted and psi_coef_sorted_bit from linked providers
reuse same det_sorted and order for complex
2020-02-24 13:28:29 -06:00
Kevin Gasperich
7db223f6f3
minor changes
2020-02-24 11:34:52 -06:00
Kevin Gasperich
0ba82990ff
fixed wrong index type
2020-02-24 11:34:31 -06:00
Kevin Gasperich
a59f1e9576
fixed complex sort template
2020-02-24 11:34:07 -06:00
Kevin Gasperich
29670d4729
fixed typo
2020-02-24 11:19:45 -06:00
Kevin Gasperich
1fc25159a0
complex slater rules
2020-02-24 08:12:31 -06:00
Kevin Gasperich
0e31cfee7f
complex slater_rules_wee_mono
2020-02-23 16:40:26 -06:00
Kevin Gasperich
5ee3fc6e43
complex determinants
2020-02-23 16:23:50 -06:00
Kevin Gasperich
156be3b1bb
minor changes
2020-02-23 16:05:23 -06:00
Kevin Gasperich
6d12abf088
working on complex determinants
2020-02-21 15:54:48 -06:00
Kevin Gasperich
702ba79af8
cleanup complex mo one e ints
2020-02-20 15:38:02 -06:00
Kevin Gasperich
bcf824cc18
providers for diag one elec mo ints
2020-02-20 15:22:03 -06:00
Kevin Gasperich
1c838a30d6
working on complex determinants
2020-02-20 14:56:47 -06:00
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
Kevin Gasperich
5c66e4b99f
complex determinants
2020-02-19 17:59:27 -06:00
Kevin Gasperich
c0ee3714e6
complex determinants
2020-02-19 14:55:00 -06:00
Kevin Gasperich
31e04c2ab6
complex determinants
2020-02-19 14:30:39 -06:00