Kevin Gasperich
4d9299ad7c
testing for real kpts; not clean
2020-07-13 18:24:37 -05:00
Kevin Gasperich
1b298d083d
added lin_dep_cutoff in complex calls
2020-06-23 11:11:36 -05:00
Kevin Gasperich
7ae3ab4379
cleaning after dev merge
2020-06-17 13:16:00 -05:00
Kevin Gasperich
464a6d70c4
resolved dev kpts merge
2020-06-16 10:38:27 -05:00
ae01d339df
Moved lin_dep_cutoff
2020-06-04 18:42:44 +02:00
811cdf86a6
updated tests
2020-05-26 11:00:35 +02:00
a90b446beb
Fixed floating-point exceptions
2020-05-25 19:22:10 +02:00
75891f14b7
Linear dependencies cutoff
2020-05-25 11:31:28 +02:00
Kevin Gasperich
5f8ed5cadb
fixed incorrect index
2020-05-14 14:22:34 -05:00
329bcf805b
Fixed schwartz screening when integrals are read
2020-05-12 22:48:37 +02:00
a62456b238
Avoid to provide ao basis when reading integrals
2020-05-12 21:57:05 +02:00
08089a4dad
Introduced screening.irp.f
2020-05-12 18:48:51 +02:00
Emmanuel Giner
47c1bec1d8
removed comments for pseudo
2020-04-24 16:32:29 +02:00
Emmanuel Giner
4df9ebf4e0
moved pseudo from h_core to v_e_n in order to make it clean for DFT
2020-04-24 16:11:11 +02:00
Kevin Gasperich
8c68369a3b
debugging
2020-03-23 08:05:27 -05:00
Kevin Gasperich
d0fe9aad4f
scf kpts
2020-03-20 12:22:10 -05:00
Kevin Gasperich
84531d8021
working on kpts
2020-03-17 17:57:56 -05:00
Kevin Gasperich
92294cf973
cleaner ao ortho canonical for kpts
2020-03-17 10:30:34 -05:00
Kevin Gasperich
70cfbbd631
ao ortho kpts
2020-03-16 16:35:35 -05:00
Kevin Gasperich
922eeb24c0
starting kpts
2020-03-12 18:22:37 -05:00
d19aee172c
Renamed variables with too long names
2020-03-05 09:00:45 +01:00
Kevin Gasperich
8794296f37
updated converters and fixed ao df ints
2020-02-17 16:16:46 -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
Kevin Gasperich
4374145954
rename periodic -> complex
2020-02-11 18:23:34 -06:00
Kevin Gasperich
e64faf2845
added s_half_inv_complex and s_half_complex
2020-01-29 15:39:20 -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
b60262b062
added complex ao_ortho_canonical
2020-01-27 16:30:28 -06:00
Kevin Gasperich
7dfc072150
working on complex hf
2020-01-24 08:50:15 -06:00
Kevin Gasperich
4e93390632
working on two e ints
2020-01-22 11:35:41 -06:00
Kevin Gasperich
f65b7c0ead
minor name change
2019-12-09 12:16:48 -06:00
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
bf96d8c0c8
Renamed disk_access_nuclear_repulsion
2019-07-23 14:54:03 +02:00
f4bff28cd1
Warnings in documentation
2019-01-29 17:09:08 +01:00
24d9745056
Initial commit
2019-01-25 11:39:31 +01:00
