Kevin Gasperich
464a6d70c4
resolved dev kpts merge
2020-06-16 10:38:27 -05:00
329bcf805b
Fixed schwartz screening when integrals are read
2020-05-12 22:48:37 +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
922eeb24c0
starting kpts
2020-03-12 18:22:37 -05:00
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
648e157db9
added complex mo_one_e_ints; maybe should be structured differently?
2020-01-28 16:37:30 -06:00
46d61b4117
Added imaginary EZFIO arrays for one-e
2019-12-02 18:18:30 +01:00
24d9745056
Initial commit
2019-01-25 11:39:31 +01:00