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eplf
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Computes the Electron Pair Localization Function
13 Commits 1 Branch 0 Tags 2.5 MiB
Fortran 70.3%
Python 22%
M4 3.8%
Forth 3%
Makefile 0.9%
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Anthony Scemama 5090be993a Added RPM 2009-06-02 12:44:41 +02:00
rpm Added RPM 2009-06-02 12:44:41 +02:00
test/QCIO_File Reduce memory and correct bug with qcio 2009-05-18 15:00:54 +02:00
Makefile Changed Makefile for distribution 2009-06-02 12:43:35 +02:00
ao.irp.f Integral over contracted basis functions OK. 2009-05-11 23:43:45 +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
constants.F Obara Saika for primitive overlap integral 2009-05-11 22:17:21 +02:00
debug.irp.f Reduce memory and correct bug with qcio 2009-05-18 15:00:54 +02:00
electrons.irp.f d_up_up is negative for open shell => bug 2009-05-14 17:48:27 +02:00
eplf.irp.f Added recursive fortran func 2009-05-20 17:57:35 +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
mo.irp.f Reduce memory and correct bug with qcio 2009-05-18 15:00:54 +02:00
mo_point.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 Reduce memory and correct bug with qcio 2009-05-18 15:00:54 +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