|
test/QCIO_File
|
Seems OK
|
2009-05-14 00:45:29 +02:00 |
|
ao_axis_point.irp.f
|
d_up_up is negative for open shell => bug
|
2009-05-14 17:48:27 +02:00 |
|
ao_full_point.irp.f
|
d_up_up is negative for open shell => bug
|
2009-05-14 17:48:27 +02:00 |
|
ao_oneD_point.irp.f
|
d_up_up is negative for open shell => bug
|
2009-05-14 17:48:27 +02:00 |
|
ao.irp.f
|
Integral over contracted basis functions OK.
|
2009-05-11 23:43:45 +02:00 |
|
constants.F
|
Obara Saika for primitive overlap integral
|
2009-05-11 22:17:21 +02:00 |
|
debug.irp.f
|
Using MO basis => fast!!!
|
2009-05-15 17:18:39 +02:00 |
|
electrons.irp.f
|
d_up_up is negative for open shell => bug
|
2009-05-14 17:48:27 +02:00 |
|
eplf_grid.irp.f
|
Parallel and OK.
|
2009-05-15 01:01:27 +02:00 |
|
eplf_hf.irp.f
|
Using MO basis => fast!!!
|
2009-05-15 17:18:39 +02:00 |
|
eplf.irp.f
|
Using MO basis => fast!!!
|
2009-05-15 17:18:39 +02:00 |
|
Makefile
|
Parallel and OK.
|
2009-05-15 01:01:27 +02:00 |
|
mo_point.irp.f
|
Using MO basis => fast!!!
|
2009-05-15 17:18:39 +02:00 |
|
mo.irp.f
|
Using MO basis => fast!!!
|
2009-05-15 17:18:39 +02:00 |
|
mpi.irp.f
|
Parallel and OK.
|
2009-05-15 01:01:27 +02:00 |
|
nuclei.irp.f
|
Integral over contracted basis functions OK.
|
2009-05-11 23:43:45 +02:00 |
|
overlap.irp.f
|
Numeric integrals for test. Analytic integrals OK
|
2009-05-14 15:25:18 +02:00 |
|
point.irp.f
|
d_up_up is negative for open shell => bug
|
2009-05-14 17:48:27 +02:00 |
|
test_1d.irp.f
|
d_up_up is negative for open shell => bug
|
2009-05-14 17:48:27 +02:00 |
