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Commit Graph

826 Commits

Author SHA1 Message Date
Kevin Gasperich
fee0ae8680 better mo transformation 2020-06-04 10:36:55 -05:00
Kevin Gasperich
1c14b837c2 int type 2020-06-04 10:36:55 -05:00
Kevin Gasperich
fc8abcbf0a minor fix 2020-06-04 10:36:55 -05:00
Kevin Gasperich
227c139895 smaller three to four index transformation 2020-06-04 10:36:55 -05:00
Kevin Gasperich
0fd6eb3897 updated green for qp2 2020-06-03 16:13:16 -05:00
Kevin Gasperich
25d0cbaa75 complex to double in ezfio 2020-06-02 11:59:14 -05:00
Kevin Gasperich
1daadf2dcf added gf module; initial commit 2020-06-02 11:55:33 -05:00
Kevin Gasperich
ac4a83aaea
Merge pull request #2 from QuantumPackage/features_kpts
Features kpts
2020-05-29 10:41:13 -05:00
Kevin Gasperich
bf3c4e5389
Merge branch 'features_kpts' into features_kpts 2020-05-29 10:22:27 -05:00
Kevin Gasperich
bc044948b3
Merge pull request #106 from QuantumPackage/kgasperich-patch-1
add default kpt_num
2020-05-29 10:19:45 -05:00
Kevin Gasperich
20eb52b2b0
cleanup and add FREE mo_integrals_map_2 2020-05-28 17:57:34 -05:00
Kevin Gasperich
ca7321fdc7 kpt_num interface and deinit map 2 2020-05-28 14:55:36 -05:00
Kevin Gasperich
1ecf741b17
always deinit mo map 2 2020-05-28 14:44:27 -05:00
Kevin Gasperich
9043ec7eae
add ocaml interface to nuclei/kpt_num 2020-05-28 11:37:13 -05:00
Kevin Gasperich
a4889b6821
Merge pull request #109 from kgasperich/features_kpts
davidson fix
2020-05-26 16:25:37 -05:00
Kevin Gasperich
134de074f3 fixed types 2020-05-26 15:33:42 -05:00
Kevin Gasperich
5f8ed5cadb fixed incorrect index 2020-05-14 14:22:34 -05:00
Kevin Gasperich
eb5cb4a322
Update EZFIO.cfg 2020-05-14 13:15:33 -05:00
Kevin Gasperich
eab285c4e1
Merge pull request #105 from kgasperich/features_kpts
add random imaginary part for complex davidson guess
2020-05-13 10:58:24 -05:00
Kevin Gasperich
4618e48d3a add random imaginary part for complex davidson guess 2020-05-13 10:57:09 -05:00
Kevin Gasperich
83c1e06f59
Merge pull request #104 from kgasperich/features_kpts
fixed problem in complex davidson
2020-05-13 10:55:31 -05:00
Kevin Gasperich
655af00b9c fixed problem in davidson
previously got errors when compiling with -O2 and avx
seems to be fixed after removing check for dressing state
2020-05-13 10:52:57 -05:00
Kevin Gasperich
faaddd438a
Merge pull request #103 from kgasperich/features_kpts
Features kpts
2020-05-11 16:01:03 -05:00
Kevin Gasperich
11ad53d1b0 put complex mo coef back into converter 2020-05-11 15:59:27 -05:00
Kevin Gasperich
d58bf16961 twist units in nexus script 2020-05-08 16:49:04 -05:00
Kevin Gasperich
3e8404901c
Merge pull request #1 from QuantumPackage/features_kpts 2020-05-07 17:32:21 -05:00
Kevin Gasperich
6c64747bcb fixed attributes 2020-05-07 17:30:53 -05:00
Kevin Gasperich
95294eaf14 minor fixes in davidson 2020-05-07 17:29:16 -05:00
Kevin Gasperich
c120ccf523 more error checking 2020-05-07 17:27:32 -05:00
Kevin Gasperich
e2802ea5b9 separate allocation calls for debugging 2020-05-07 17:25:08 -05:00
Kevin Gasperich
4e199be01a minor converter cleanup 2020-04-27 14:44:38 -05:00
Kevin Gasperich
3baf71974d separate d1 kpts 2020-04-27 14:32:40 -05:00
Kevin Gasperich
735e4d591b testing get_d1 2020-04-24 12:18:40 -05:00
Kevin Gasperich
882dd0f2b1 selection d1 simplification 2020-04-24 09:52:28 -05:00
Kevin Gasperich
8479bed7a5 working on molecule converter 2020-04-24 09:48:19 -05:00
Kevin Gasperich
12e9c88d71 fixed array size 2020-04-16 09:06:29 -05:00
Kevin Gasperich
29752ccb60 ban excitations that don't conserve momentum 2020-04-13 14:23:12 -05:00
Kevin Gasperich
a00266d1b9 get_ints_kpts 2020-04-10 14:16:57 -05:00
Kevin Gasperich
0d50e067bd fixed incorrect function call 2020-04-10 13:32:37 -05:00
Kevin Gasperich
16d3f8b6d0 debugging 2020-04-08 11:12:27 -05:00
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
f011ca845e fixed mo_coef_complex_kpts 2020-04-07 09:25:16 -05:00
13995ab02b Clean ZMQ termination 2020-04-06 09:28:38 -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
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
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