bin
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Added eplf_input
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2009-06-19 11:38:34 +02:00 |
rpm
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added eplf_input.py
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2009-06-19 11:38:23 +02:00 |
test/QCIO_File
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qcio file as an argument
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2009-09-11 17:35:23 +02:00 |
LICENSE
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Added types.h
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2009-06-10 00:41:32 +02:00 |
Makefile
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qcio file as an argument
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2009-09-11 17:35:23 +02:00 |
README
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Added types.h
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2009-06-10 00:41:32 +02:00 |
Util.irp.f
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qcio file as an argument
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2009-09-11 17:35:23 +02:00 |
ao.irp.f
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qcio file as an argument
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2009-09-11 17:35:23 +02:00 |
ao_axis_point.irp.f
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d_up_up is negative for open shell => bug
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2009-05-14 17:48:27 +02:00 |
ao_full_point.irp.f
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d_up_up is negative for open shell => bug
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2009-05-14 17:48:27 +02:00 |
ao_oneD_point.irp.f
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d_up_up is negative for open shell => bug
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2009-05-14 17:48:27 +02:00 |
constants.F
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Obara Saika for primitive overlap integral
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2009-05-11 22:17:21 +02:00 |
debug_eplf.irp.f
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Added types.h
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2009-06-10 00:41:32 +02:00 |
density.irp.f
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qcio file as an argument
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2009-09-11 17:35:23 +02:00 |
electrons.irp.f
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qcio file as an argument
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2009-09-11 17:35:23 +02:00 |
eplf.irp.f
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qcio file as an argument
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2009-09-11 17:35:23 +02:00 |
eplf_grid.irp.f
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Parallel and OK.
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2009-05-15 01:01:27 +02:00 |
eplf_hf.irp.f
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qcio file as an argument
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2009-09-11 17:35:23 +02:00 |
info.irp.f
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qcio file as an argument
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2009-09-11 17:35:23 +02:00 |
mo.irp.f
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qcio file as an argument
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2009-09-11 17:35:23 +02:00 |
mo_point.irp.f
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Using MO basis => fast!!!
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2009-05-15 17:18:39 +02:00 |
mpi.irp.f
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qcio file as an argument
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2009-09-11 17:35:23 +02:00 |
nuclei.irp.f
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qcio file as an argument
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2009-09-11 17:35:23 +02:00 |
overlap.irp.f
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Acceleration
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2009-06-15 11:33:16 +02:00 |
point.irp.f
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d_up_up is negative for open shell => bug
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2009-05-14 17:48:27 +02:00 |
test_1d.irp.f
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Acceleration
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2009-06-15 11:33:16 +02:00 |
types.F
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Added types.h
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2009-06-10 00:41:32 +02:00 |