Kevin Gasperich
464a6d70c4
resolved dev kpts merge
2020-06-16 10:38:27 -05:00
Kevin Gasperich
335386fa78
fixed integral transformation; added complex fcidump; fixed kpts bitmasks
2020-06-11 13:32:24 -05:00
Kevin Gasperich
fee0ae8680
better mo transformation
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
20eb52b2b0
cleanup and add FREE mo_integrals_map_2
2020-05-28 17:57:34 -05:00
Kevin Gasperich
1ecf741b17
always deinit mo map 2
2020-05-28 14:44:27 -05:00
4ccb17a5dd
Cleaned mo_get for multiple integrals
2020-05-28 11:57:12 +02:00
51fda32648
Merge pull request #107 from QuantumPackage/cleaning_dft
...
Cleaning dft
2020-05-15 11:15:40 +02:00
329bcf805b
Fixed schwartz screening when integrals are read
2020-05-12 22:48:37 +02:00
Emmanuel Giner
e864eb1cf3
added the possibility to use no_vvvv integrals from EZFIO
2020-05-11 16:04:16 +02:00
Kevin Gasperich
a00266d1b9
get_ints_kpts
2020-04-10 14:16:57 -05:00
Kevin Gasperich
9fa523fe66
fixed kpts cipsi
2020-03-26 11:30:15 -05:00
Kevin Gasperich
92f321e594
ci kpts
2020-03-24 09:54:48 -05:00
Kevin Gasperich
b547d97452
typo
2020-03-16 11:15:42 -05:00
Kevin Gasperich
25181963f8
fixed range error
2020-03-12 18:05:36 -05:00
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
717b35cf38
Renaming complex -> cplx
2020-03-05 09:06:29 +01:00
Kevin Gasperich
0ba82990ff
fixed wrong index type
2020-02-24 11:34:31 -06:00
Kevin Gasperich
bcf824cc18
providers for diag one elec mo ints
2020-02-20 15:22:03 -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
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
3ca3dc3061
working on complex 3-index integrals
2020-02-11 17:35:28 -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
Kevin Gasperich
91a86c3b2f
changed mapping
2020-02-04 15:56:58 -06:00
Kevin Gasperich
0914a60d63
working on MO 2e ints
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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
35f7b26ec5
Fixed bug in get_d0
2019-10-29 12:15:20 +01:00
7237e885c3
Removed debbuging code
2019-10-29 01:26:34 +01:00
b7fc1b94a6
Fixed bug in singles
2019-10-29 01:22:42 +01:00
a744bc30d4
Fast 4-idx transformation
2019-07-05 23:54:08 +02:00
0336738109
Working on fast integrals
2019-07-05 18:50:22 +02:00
24d9745056
Initial commit
2019-01-25 11:39:31 +01:00
