|
|
688fe8a722
|
Preparation for SourceForge
|
2009-09-29 13:42:56 +02:00 |
|
|
|
576063dab3
|
qcio file as an argument
|
2009-09-11 17:35:23 +02:00 |
|
|
|
70c3eba68c
|
Added eplf_input
|
2009-06-19 11:38:34 +02:00 |
|
|
|
1f98448f75
|
added eplf_input.py
|
2009-06-19 11:38:23 +02:00 |
|
|
|
be4107e031
|
eplf rpm
|
2009-06-19 11:36:01 +02:00 |
|
|
|
da570c030f
|
Acceleration
|
2009-06-15 11:33:16 +02:00 |
|
|
|
dc47a48108
|
Added types.h
|
2009-06-10 00:41:32 +02:00 |
|
|
|
a7867c90d9
|
Removed files
|
2009-06-02 12:45:06 +02:00 |
|
|
|
5090be993a
|
Added RPM
|
2009-06-02 12:44:41 +02:00 |
|
|
|
7a644b4b42
|
Changed Makefile for distribution
|
2009-06-02 12:43:35 +02:00 |
|
|
|
5de7b72028
|
Added recursive fortran func
|
2009-05-20 17:57:35 +02:00 |
|
|
|
5069a720a0
|
Reduce memory and correct bug with qcio
|
2009-05-18 15:00:54 +02:00 |
|
|
|
03565ea88b
|
Small acceleration
|
2009-05-15 17:43:02 +02:00 |
|
|
|
79949f7bca
|
Using MO basis => fast!!!
|
2009-05-15 17:18:39 +02:00 |
|
|
|
b61b8e51e3
|
Parallel and OK.
|
2009-05-15 01:01:27 +02:00 |
|
|
|
2a64971195
|
d_up_up is negative for open shell => bug
|
2009-05-14 17:48:27 +02:00 |
|
|
|
1284eab958
|
Numeric integrals for test. Analytic integrals OK
|
2009-05-14 15:25:18 +02:00 |
|
|
|
af8b3d3dfc
|
Seems OK
|
2009-05-14 00:45:29 +02:00 |
|
|
|
dd5ad983c0
|
Provide overlap matrix
|
2009-05-12 00:02:55 +02:00 |
|
|
|
44b010d794
|
Integral over contracted basis functions OK.
|
2009-05-11 23:43:45 +02:00 |
|
|
|
432cbe0736
|
Obara Saika for primitive overlap integral
|
2009-05-11 22:17:21 +02:00 |
|
