Kevin Gasperich
f2b81c8f97
save determinants directory when save_wavefunction_general_complex is called
...
added option to turn this on or off
determinants/backup_determinants_dir (default True)
tars the determinants directory and moves the tar to ezfio/save/determinants/determinants.nstate.ndet.tar
gzip doesn't save any significant space (the large parts are already gzipped)
saves one backup per nstate,ndet pair
2021-05-27 12:33:08 -05:00
Kevin Gasperich
4842d55a63
fixed 1rdm in AO basis to be state-specific instead of average
2021-05-14 10:48:02 -05:00
Kevin Gasperich
9ddd1dfcea
clean dev merge
2020-09-11 10:39:58 -05:00
fd7825ea74
Changed default weight_selection to 1
2020-09-03 16:16:16 +02:00
Kevin Gasperich
e028e0dd11
resolved merge conflicts
2020-09-01 11:43:27 -05:00
Kevin Gasperich
233f9d8f28
remove shift by S_z2_Sz (now included in diag_S_mat_elem)
2020-08-21 12:42:08 -05:00
Kevin Gasperich
770b4f6628
compute s_z2_sz in diag_S_mat_elem
2020-08-21 12:30:14 -05:00
Kevin Gasperich
9f1f8c1c93
added comments for s2
2020-08-07 19:12:44 -05:00
Kevin Gasperich
9f5a5a9246
Merge remote-tracking branch 'origin/dev' into features_kpts
2020-08-07 16:53:22 -05:00
b97a6004d3
Update cache for travis
2020-08-07 19:32:36 +02:00
Kevin Gasperich
50bc4b94fc
fixed bug in hij from fock for singles
2020-07-14 18:00:14 -05:00
Kevin Gasperich
75dbda613a
cleaner k-point orbital indexing
2020-07-13 10:52:09 -05:00
Kevin Gasperich
d2dc64c422
complex cis and cisd
2020-07-01 13:20:35 -05:00
Kevin Gasperich
83ecf1ee2e
modifications for kpts
...
{ao,mo}_num_per_kpt were being set as floats in python
now imported explicitly as ints
no default (could maybe fix with // ?)
2020-06-22 10:51:33 -05:00
Kevin Gasperich
464a6d70c4
resolved dev kpts merge
2020-06-16 10:38:27 -05:00
27369e5df8
Commented ZMH_HWM
2020-04-21 23:30:37 +02:00
Kevin Gasperich
b41e556b9d
added provider for total ref bitmask energy (with nuc. repulsion)
2020-04-07 14:28:32 -05:00
Kevin Gasperich
f32dc836a8
fixed array assignment for complex nos
2020-04-07 13:26:15 -05:00
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
Emmanuel Giner LCT
a659174451
cleaned some dirty non ascii character
2020-03-31 18:40:20 +02:00
Kevin Gasperich
9ddd8f5e7d
explicit types
2020-03-26 15:36:15 -05:00
Kevin Gasperich
9fa523fe66
fixed kpts cipsi
2020-03-26 11:30:15 -05:00
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
Kevin Gasperich
8c68369a3b
debugging
2020-03-23 08:05:27 -05:00
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
Kevin Gasperich
8e615f6788
fixed complex/real bug
2020-03-16 11:38:19 -05:00
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
bb8d52fc69
cleanup
2020-03-05 15:57:40 -06:00
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
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
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
