|
|
f3d03cd424
|
Accelerated norm function
|
2018-02-01 16:09:04 +01:00 |
|
|
|
1aeb890aa9
|
Optimized vectorized routines
|
2018-01-31 18:18:11 +01:00 |
|
|
|
77bdf8ee41
|
Optimized vectorized routines
|
2018-01-31 15:05:01 +01:00 |
|
|
|
148052025c
|
Array of m
|
2018-01-31 14:37:51 +01:00 |
|
|
|
803fa3a0d9
|
Added print:
|
2018-01-30 22:36:17 +01:00 |
|
|
|
9c9fc0a9e6
|
Small optimizations
|
2018-01-30 14:51:37 +01:00 |
|
|
|
fead8dce5b
|
Optimizations chop
|
2018-01-30 00:06:04 +01:00 |
|
|
|
b0a6353ade
|
Optimizations swap
|
2018-01-29 23:51:58 +01:00 |
|
|
|
9262688642
|
Optimizations
|
2018-01-29 23:44:48 +01:00 |
|
|
|
d4242e406e
|
Works
|
2018-01-29 15:29:38 +01:00 |
|
|
|
2d759e736e
|
Vectorized
|
2018-01-29 15:14:16 +01:00 |
|
|
|
bdccd66b1a
|
Vectorizing
|
2018-01-29 13:39:59 +01:00 |
|
|
|
8a851eb4ed
|
Working on vectorized code
|
2018-01-25 13:59:31 +01:00 |
|
|
|
15ef05a9b1
|
Working on vectorization
|
2018-01-25 01:28:10 +01:00 |
|
|
|
8c8ea8363a
|
Fixed
|
2018-01-24 16:34:50 +01:00 |
|
|
|
5cc48e59d7
|
Accelerated HRR and VRR
|
2018-01-24 16:29:48 +01:00 |
|
|
|
e9c0a8d0db
|
Working on ERI
|
2018-01-24 02:14:37 +01:00 |
|
|
|
fdf6b02043
|
Accelerated Zkey
|
2018-01-23 23:52:57 +01:00 |
|
|
|
e0c0ec1353
|
Schwartz
|
2018-01-23 19:26:28 +01:00 |
|
|
|
a20b22dab7
|
Preparation of Schwartz screening
|
2018-01-23 00:48:45 +01:00 |
|
|
|
4a4809fc7e
|
Inserted overlap
|
2018-01-22 23:19:24 +01:00 |
|
|
|
ce59acc326
|
Working on 1e integrals
|
2018-01-22 15:27:41 +01:00 |
|
|
|
e4786b7765
|
Optimized Zkey
|
2018-01-20 12:10:32 +01:00 |
|
|
|
1eadca79b3
|
Minimal screening
|
2018-01-20 01:49:50 +01:00 |
|
|
|
b92eaf9fe5
|
Cleaning
|
2018-01-19 23:31:10 +01:00 |
|
|
|
bba7b6e8e4
|
Optimizations
|
2018-01-19 20:20:19 +01:00 |
|
|
|
0e694adf84
|
Cleaning
|
2018-01-19 18:18:11 +01:00 |
|
|
|
fde8ef7d8c
|
Changed float array to tuple in Coordinate
|
2018-01-19 18:11:03 +01:00 |
|
|
|
60e374eb03
|
ERI tested with QP -> OK
|
2018-01-19 17:45:55 +01:00 |
|
|
|
73c8e48731
|
Optimized ERIs
|
2018-01-19 03:14:06 +01:00 |
|
|
|
932d5859fe
|
General RR module
|
2018-01-18 23:42:48 +01:00 |
|
|
|
e3e16bd5bd
|
Pretty printing
|
2018-01-18 17:39:10 +01:00 |
|
|
|
72eb1ce5c3
|
Added Angstrom
|
2018-01-18 14:56:08 +01:00 |
|
|
|
0687671098
|
Working on input
|
2018-01-18 00:21:05 +01:00 |
|
|
|
97e4a09664
|
Cleaning
|
2018-01-17 19:22:30 +01:00 |
|
|
|
6437c5503a
|
Working on AO shells
|
2018-01-17 18:19:38 +01:00 |
|
|
|
dad44067f7
|
Reading both XYZ and Zmatrix
|
2018-01-17 15:56:57 +01:00 |
|
|
|
e909bb9abb
|
Added many files for nuclei
|
2018-01-02 22:33:17 +01:00 |
|
|
|
759fa6f097
|
Added mli files for Nuclei
|
2018-01-02 22:02:01 +01:00 |
|
|
|
cfc59a256d
|
Added xyz file parser/lexer
|
2017-12-31 18:27:58 +01:00 |
|
|
|
9c51073bca
|
Introduced directory structure
|
2017-12-31 16:41:04 +01:00 |
|
|
|
39d2c77243
|
Update Angular_momentum
|
2017-12-30 19:14:33 +01:00 |
|
|
|
2971dd0deb
|
Lexer/Parser for basis sets
|
2017-12-30 19:06:07 +01:00 |
|
