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
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
Kevin Gasperich
8bfac5669a
fixed complex kind
2020-03-06 08:46:10 -06:00
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
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
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
Kevin Gasperich
20d5bcd9d5
working on complex cipsi
2020-02-26 17:01:41 -06:00
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
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
Kevin Gasperich
ce87a62086
starting complex determinants
2020-02-19 12:47:22 -06:00
Kevin Gasperich
9843df68c4
notes
2020-02-19 12:37:37 -06:00
Kevin Gasperich
83d8ba91a8
debug printing
2020-02-19 12:14:16 -06:00
Kevin Gasperich
a81152ad7f
fixed ao to mo 3idx transformation
2020-02-19 12:13:24 -06:00
Kevin Gasperich
727ab502c5
working on 3idx mo ints
2020-02-18 18:32:47 -06:00
Kevin Gasperich
1c09b7dcbc
converter cleanup
2020-02-18 15:34:55 -06:00
Kevin Gasperich
b3390f2fa3
cleanup
2020-02-18 14:20:49 -06:00
Kevin Gasperich
02c6539daa
fixed problem with iterating over unique 2-electron integrals
...
should loop over union of two sets of integrals:
set 1:
i<=k
j<=l
ik<=jl
set 2:
i>k
j<l
ik<=jl
looping over kpts in same way is incorrect
here I've relaxed the constraints over kpt indices, while keeping those over orbital indices
There is probably a more efficient way to do this where we have more kpt constraints and additional logic in orbital loops
2020-02-18 14:11:22 -06:00
Kevin Gasperich
3c0ef34836
ao 3idx testing
2020-02-18 10:50:00 -06:00
Kevin Gasperich
8794296f37
updated converters and fixed ao df ints
2020-02-17 16:16:46 -06:00
Kevin Gasperich
c847d63f2c
Merge branch 'features_periodic' of github.com:QuantumPackage/qp2 into features_periodic
2020-02-13 16:33:26 -06:00
Kevin Gasperich
07f09acd99
working on 3->4
2020-02-13 16:33:11 -06:00
7e26342cfb
Merge pull request #79 from QuantumPackage/dev
...
Dev
2020-02-12 17:33:59 -06:00
Kevin Gasperich
2cffbdcc9d
significant restructuring of complex int parts
...
instead of real/imag parts read separately, use ezfio to read/write complex arrays with extra dimension of size 2
converter needs to be tested (might need to transpose some axes in arrays)
converter has extra garbage that needs to be removed after testing
2020-02-12 16:34:32 -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
Kevin Gasperich
059efc649d
working on converter
...
find cleaner way to provide kpt_pair_num
2020-02-12 08:28:41 -06:00
Kevin Gasperich
0b22e78da1
rename
2020-02-11 18:26:28 -06:00
Kevin Gasperich
d80fefe1ce
rename
2020-02-11 18:24:13 -06:00
Kevin Gasperich
4374145954
rename periodic -> complex
2020-02-11 18:23:34 -06:00
Kevin Gasperich
3ca3dc3061
working on complex 3-index integrals
2020-02-11 17:35:28 -06:00
Kevin Gasperich
8472e71df4
working on complex converter
2020-02-11 16:39:08 -06:00
Kevin Gasperich
a28244e1d1
gfortran requires length in format specifier
2020-02-10 17:30:45 -06:00
Kevin Gasperich
4ded39470b
parameters are not variables (openmp data-sharing)
2020-02-10 15:29:58 -06:00
Kevin Gasperich
c4154c10ea
pyscf converter hdf5 arr
2020-02-10 15:21:41 -06:00
Kevin Gasperich
85f4ca3121
added ao_num, df_num to converter
2020-02-10 08:36:11 -06:00
Kevin Gasperich
f9ec0e9cff
started working on converter
2020-02-10 08:34:51 -06:00
Kevin Gasperich
df2295206f
cleaning up 2e ints; added placeholders for missing periodic functions
2020-02-06 13:59:02 -06:00
Kevin Gasperich
a64be70911
complex core quantities
2020-02-06 11:59:03 -06:00
Kevin Gasperich
b1e14142c6
working on complex MO 2e ints
2020-02-05 17:50:17 -06:00
Kevin Gasperich
f35c8f4f4c
working on mo 2e int framework
2020-02-05 14:21:28 -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
Kevin Gasperich
91a86c3b2f
changed mapping
2020-02-04 15:56:58 -06:00
Kevin Gasperich
9ee697e567
separate file for complex ao 2e ints
2020-02-04 14:29:14 -06:00
Kevin Gasperich
b3445bfa3f
notes
2020-02-04 13:39:49 -06:00
Kevin Gasperich
0914a60d63
working on MO 2e ints
...
added functions to get MO 2e ints
still need routines to get multiple ints
reused some functions from AO 2e ints
2020-02-04 13:35:09 -06:00
Kevin Gasperich
7287312b73
started working on complex mo 2e ints
2020-02-03 16:58:01 -06:00
