LCPQ/qp2
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1,092 Commits 30 Branches 18 Tags 80 MiB
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1092 Commits

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Author SHA1 Message Date
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
Anthony Scemama
47eef124ef Fixed test file 2020-02-05 16:49:59 +01:00
Anthony Scemama
5d6805f926 Fixing tests 2020-02-05 14:27:28 +01:00
Anthony Scemama
8af3e708ad Fixing tests 2020-02-05 13:11:04 +01:00
Anthony Scemama
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
Anthony Scemama
4572aa1661 Added qp_basis 2020-02-04 19:30:04 +01:00
Anthony Scemama
ad8adda841 Documentation in configure 2020-02-04 19:04:36 +01:00
Anthony Scemama
1191679173 Removed basis set files and added configure/install script 2020-02-04 18:33:41 +01:00
Anthony Scemama
0e29b1c264 Basis warning 2020-02-04 16:49:16 +01:00
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