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fd2f7f3447
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Changed defaults in Davidson
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2017-04-18 00:32:22 +02:00 |
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3b2d23c745
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Fixed CSC
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2017-04-18 00:18:59 +02:00 |
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a888564851
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CSC storage for singles alpha
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2017-04-18 00:17:16 +02:00 |
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9e454d267b
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CSC storage for singles alpha
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2017-04-18 00:02:01 +02:00 |
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fd882fc0c9
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Radix sort for negative numbers
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2017-04-17 22:59:12 +02:00 |
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Emmanuel Giner
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34ae353740
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Merge pull request #186 from eginer/master
merge with main branch
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2017-04-17 12:40:12 +02:00 |
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Emmanuel Giner
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3e12b2f359
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Handling of two different mo and ao integrals map
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2017-04-17 12:41:00 +02:00 |
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dc2481c966
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Less memory in Davdison
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2017-04-17 03:58:02 +02:00 |
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30d529aeb2
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Less memory in Davdison
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2017-04-17 02:54:19 +02:00 |
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04e9918b90
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Davidson ZMQ OK
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2017-04-17 01:36:16 +02:00 |
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Emmanuel Giner
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bf2e02dc9d
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beginning to clean erf integrals
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2017-04-16 22:49:38 +02:00 |
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d72440a44c
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Working on Davdison
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2017-04-16 22:23:11 +02:00 |
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c30bdd34b8
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fixed Davidson
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2017-04-16 12:08:12 +02:00 |
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957fa694e2
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Debugged Davidson for large Ndet
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2017-04-16 03:24:03 +02:00 |
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9d3d843bc7
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Debugged Davidson for large Ndet
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2017-04-16 01:28:35 +02:00 |
|
Emmanuel Giner
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1bb2d5ebcd
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Trying to handle two sets of integrals
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2017-04-15 19:15:10 +02:00 |
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fd6af192b2
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Davidson OK
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2017-04-15 01:07:38 +02:00 |
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Emmanuel Giner
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5da6b38206
|
Merge branch 'master' of https://github.com/eginer/quantum_package
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2017-04-14 19:23:19 +02:00 |
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Emmanuel Giner
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54abf1ddc4
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Beginning logn range integrals
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2017-04-14 19:23:12 +02:00 |
|
Emmanuel Giner
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63b59f7d30
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med
|
2017-04-14 19:10:18 +02:00 |
|
Emmanuel Giner
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04bb08be96
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mend
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2017-04-14 19:09:50 +02:00 |
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Emmanuel Giner
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59cb6c4402
|
added core integrals
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2017-04-14 19:08:39 +02:00 |
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bddd875af7
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OpenMP davidson
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2017-04-14 18:16:31 +02:00 |
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7a09448f62
|
OpenMP davidson
|
2017-04-14 18:11:02 +02:00 |
|
Emmanuel Giner
|
1df5dced1e
|
KS LDA is okay
|
2017-04-14 17:33:35 +02:00 |
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|
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923eec3c25
|
OpenMP davidson
|
2017-04-14 16:49:08 +02:00 |
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23685ab5d0
|
New Davidson OK
|
2017-04-14 15:41:35 +02:00 |
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|
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3a824d5d0a
|
New Davidson OK
|
2017-04-14 15:04:29 +02:00 |
|
Emmanuel Giner
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5b8175e818
|
DFT begins to work with lda
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2017-04-14 12:50:27 +02:00 |
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2e65943c0b
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Bug corrected in selection tasks
|
2017-04-14 12:04:21 +02:00 |
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26c591c183
|
Fast davidson
|
2017-04-14 11:18:13 +02:00 |
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77f38a94a2
|
working on davidson
|
2017-04-14 11:09:55 +02:00 |
|
Emmanuel Giner
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226ca23af8
|
DFT integration works for non overlapping densities
|
2017-04-14 01:16:21 +02:00 |
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|
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6d30e194b8
|
working on davidson
|
2017-04-13 20:04:35 +02:00 |
|
Emmanuel Giner
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b0a3c73b89
|
fixed the factor 2 in lebedev
|
2017-04-13 18:32:14 +02:00 |
|
Emmanuel Giner
|
72ed06bf19
|
Merge branch 'scemama-master'
|
2017-04-13 16:27:35 +02:00 |
|
Emmanuel Giner
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03c50ebd2f
|
merged with toto
|
2017-04-13 16:27:08 +02:00 |
|
Emmanuel Giner
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dab0f90731
|
beginning to debug dft
|
2017-04-13 14:55:10 +02:00 |
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|
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2d9b3573b1
|
Inactives deactivated in MRCC
|
2017-04-13 00:47:44 +02:00 |
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|
|
e0183e998c
|
Fixed CASSD
|
2017-04-12 20:23:04 +02:00 |
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|
11aeaa91c7
|
Removed integer*2
|
2017-04-12 19:50:56 +02:00 |
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1d6593a288
|
pedantic changes
|
2017-04-12 19:29:21 +02:00 |
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1f96871534
|
Fixed memory bugs
|
2017-04-12 18:44:20 +02:00 |
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7af4c3705b
|
Fixed travis
|
2017-04-12 16:07:29 +02:00 |
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|
6469a6547f
|
openmp
|
2017-04-12 15:39:16 +02:00 |
|
|
|
4103b1d3e1
|
Bug in pt2 stoch
|
2017-04-12 15:32:02 +02:00 |
|
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|
ae7b7024de
|
Corrcted output in pt2_stoch
|
2017-04-12 15:11:47 +02:00 |
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|
174144f357
|
pt2_stoch
|
2017-04-12 15:08:41 +02:00 |
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|
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d89cbacca5
|
Compiles with gfortran
|
2017-04-12 15:05:48 +02:00 |
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06efe7ca16
|
Added -state option to qp_edit
|
2017-04-12 14:46:12 +02:00 |
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