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
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
Kevin Gasperich
b39a7895f4
added kconserv array
2020-02-03 16:46:12 -06:00
Kevin Gasperich
9b91e53119
notes
2020-02-03 15:10:50 -06:00
Kevin Gasperich
f4de811310
take transpose of density matrix for complex
2020-02-03 14:08:06 -06:00
Kevin Gasperich
8b33c2b4b5
more printing for debugging
2020-02-03 13:58:08 -06:00
Kevin Gasperich
a6a4e8ecac
fixed incorrect lapack copy call
2020-02-03 13:55:14 -06:00
Kevin Gasperich
3f0f71be22
minor fix
2020-02-03 11:06:34 -06:00
Kevin Gasperich
dd7b3131b8
looking for bug in scf
2020-01-31 12:01:24 -06:00
Kevin Gasperich
5e83a2a853
fixed bug with Enuc in SCF energy
2020-01-31 12:00:23 -06:00
Kevin Gasperich
0b0a7520af
complex hf framework done, but still has bug somewhere
2020-01-30 18:16:51 -06:00
Kevin Gasperich
af74694cab
fixed typo
2020-01-30 18:16:25 -06:00
Kevin Gasperich
559c17cfaa
complex reverse compound index
2020-01-30 17:11:10 -06:00
Kevin Gasperich
d7bc608820
minor change to complex integral maps
2020-01-30 17:00:44 -06:00
Kevin Gasperich
5f37d50f23
first complex reverse compound index function
2020-01-30 16:53:49 -06:00
Kevin Gasperich
aac2c60971
cleanup integral import
2020-01-30 14:57:49 -06:00
Kevin Gasperich
948b16d4c5
cleaned up mapping function
2020-01-30 14:52:58 -06:00
Kevin Gasperich
240c58c84f
fixed problem with 2e int mapping
2020-01-30 11:25:19 -06:00
Kevin Gasperich
a632b6af56
integral testing
2020-01-30 11:16:04 -06:00
Kevin Gasperich
0722e12882
modified reorder_core_orb for periodic
2020-01-29 16:56:27 -06:00
Kevin Gasperich
cc840cdbc1
restructured mo_coef_complex provider; added mo_coef_real; maybe need to change ocaml?
2020-01-29 16:23:00 -06:00
Kevin Gasperich
b0d27f8503
complex diis
2020-01-29 15:41:23 -06:00
Kevin Gasperich
e64faf2845
added s_half_inv_complex and s_half_complex
2020-01-29 15:39:20 -06:00
Kevin Gasperich
4e5cae41d2
call complex roothaan-hall scf
2020-01-29 15:20:11 -06:00
Kevin Gasperich
15f441819e
notes
2020-01-29 14:55:04 -06:00
Kevin Gasperich
40abfb368a
minor fix in scf
2020-01-29 14:51:48 -06:00
Kevin Gasperich
c48654f550
notes
2020-01-29 14:17:46 -06:00
Kevin Gasperich
17ac52d2d5
restructured complex mo_one_e_ints
2020-01-29 14:15:48 -06:00
Kevin Gasperich
56cc1c6b40
notes
2020-01-29 13:15:44 -06:00
Kevin Gasperich
1f353e6ca0
notes
2020-01-29 11:55:32 -06:00
Kevin Gasperich
afdad3cdf9
added file to summarize changes for periodic
2020-01-29 11:50:54 -06:00
Kevin Gasperich
8bfcfe8f21
more work on complex SCF
2020-01-28 18:06:00 -06:00
Kevin Gasperich
a63ee551ef
working on complex scf
2020-01-28 17:32:52 -06:00
Kevin Gasperich
e805c52cab
reminder to revisit save_mos for complex
2020-01-28 17:26:22 -06:00
Kevin Gasperich
60ea669d06
complex mo guess
2020-01-28 17:25:34 -06:00
Kevin Gasperich
aa23ecc6a6
minor fix
2020-01-28 16:46:42 -06:00
Kevin Gasperich
1dc9c3ed0b
complex orthonormalize mos
2020-01-28 16:44:16 -06:00
Kevin Gasperich
92c2a3961e
mo ints ezfio
2020-01-28 16:41:22 -06:00
Kevin Gasperich
648e157db9
added complex mo_one_e_ints; maybe should be structured differently?
2020-01-28 16:37:30 -06:00
Kevin Gasperich
25d041379b
complex cleanup
2020-01-28 15:43:40 -06:00
Kevin Gasperich
73f24c3130
complex mo overlap
2020-01-28 15:40:00 -06:00
Kevin Gasperich
79b75a11f7
more work on complex mos; created separate file for complex mos
2020-01-28 15:39:25 -06:00
Kevin Gasperich
b950e40df4
added complex scf density matrix
2020-01-28 11:46:54 -06:00
Kevin Gasperich
2a386ffa41
working on complex HF
2020-01-27 17:20:50 -06:00
Kevin Gasperich
b60262b062
added complex ao_ortho_canonical
2020-01-27 16:30:28 -06:00
Kevin Gasperich
99d6826b89
added mo utils for periodic
2020-01-27 15:29:25 -06:00
Kevin Gasperich
394b6ce404
fixed problem with truncated mo_coef_imag save
2020-01-27 13:38:29 -06:00
Kevin Gasperich
5eb1c17614
added provider for complex mos; working on saving complex mos
2020-01-27 13:36:13 -06:00
Kevin Gasperich
a67497fba8
added NEED and readme for utils_periodic
2020-01-27 06:18:54 -06:00
Kevin Gasperich
7dfc072150
working on complex hf
2020-01-24 08:50:15 -06:00
Kevin Gasperich
c050f2859e
minor change in complex huckel
2020-01-24 07:58:06 -06:00
Kevin Gasperich
3b63d807fc
added complex huckel
2020-01-24 07:57:38 -06:00
Kevin Gasperich
bcc23bf47f
finished complex mapping, starting comples hartree fock
2020-01-24 07:42:37 -06:00
Kevin Gasperich
4e93390632
working on two e ints
2020-01-22 11:35:41 -06:00
Kevin Gasperich
949ff3ce3a
added periodic ao bielec map
2020-01-13 11:01:10 -06:00
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