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b4d6ffeffa
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en - ne
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2020-03-24 09:32:16 +01:00 |
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82e184c516
|
Rename e_n - n_e
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2020-03-24 09:09:54 +01:00 |
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5b22246674
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fixed REPLACE file
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2020-03-24 09:04:42 +01:00 |
|
Kevin Gasperich
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8c68369a3b
|
debugging
|
2020-03-23 08:05:27 -05:00 |
|
Emmanuel Giner
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50123076a0
|
cleaning and renamed a lot of stuffs in dft and density matrices
|
2020-03-23 01:19:30 +01:00 |
|
Emmanuel Giner
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26474d9c46
|
cleaning in dft_utils_in_r
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2020-03-22 21:59:21 +01:00 |
|
Emmanuel Giner
|
6d0bcd96ed
|
removed some useless cas_dft_one_e_dm
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2020-03-22 20:46:13 +01:00 |
|
Emmanuel Giner
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d9bb07a2f2
|
renamed two rdm in casscf
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2020-03-22 18:18:18 +01:00 |
|
Emmanuel Giner
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2e90197987
|
renamed and documented properly all providers for two rdms
|
2020-03-22 18:09:04 +01:00 |
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Emmanuel Giner
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7f88580052
|
renamed files of routines in 2rdm
|
2020-03-22 17:23:21 +01:00 |
|
Emmanuel Giner
|
570a710de5
|
renamed two rdm
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2020-03-22 17:21:49 +01:00 |
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Emmanuel Giner
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6b282c042c
|
all 2rdm clean and work with openmp
|
2020-03-22 17:15:39 +01:00 |
|
Emmanuel Giner
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d96108f772
|
openmp for multi state 2rdm work
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2020-03-20 22:20:12 +01:00 |
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Emmanuel Giner
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d7b2714521
|
alpha beta 2rdm work for openmp
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2020-03-20 20:32:16 +01:00 |
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Emmanuel Giner
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27ab9ed2d7
|
alpha alpha 2rdm work for openmp
|
2020-03-20 20:22:48 +01:00 |
|
Kevin Gasperich
|
2371bdf9a3
|
kpts diag
|
2020-03-20 14:20:04 -05:00 |
|
Kevin Gasperich
|
d0fe9aad4f
|
scf kpts
|
2020-03-20 12:22:10 -05:00 |
|
Emmanuel Giner
|
068c3fa027
|
beginning to put openmp in all_states 2rdm
|
2020-03-20 14:36:52 +01:00 |
|
Emmanuel Giner
|
d04774c435
|
still cleaning in two_body_rdm
|
2020-03-20 14:30:46 +01:00 |
|
Emmanuel Giner
|
244831673d
|
openmp version of state average dm work
|
2020-03-20 11:04:36 +01:00 |
|
Emmanuel Giner
|
cac0146fe9
|
orb range routines omp seem to work
|
2020-03-20 10:41:03 +01:00 |
|
Emmanuel Giner
|
c3f181c454
|
only active and full 2 rdms are ok
|
2020-03-19 15:57:49 +01:00 |
|
Kevin Gasperich
|
a0eb1d34db
|
scf kpts
|
2020-03-18 16:30:27 -05:00 |
|
Kevin Gasperich
|
380cbdcbb5
|
working on scf kpts
|
2020-03-18 15:55:53 -05:00 |
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|
95bf96feb9
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2020-03-18 16:43:44 +01:00 |
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646e49a818
|
Slowly merging periodic in dev
|
2020-03-18 16:35:41 +01:00 |
|
|
44d73d232a
|
Merge branch 'dev' into to_merge
|
2020-03-18 16:29:48 +01:00 |
|
Emmanuel Giner
|
3e0ada9538
|
beginning the cleaning of two_body_rdm
|
2020-03-18 15:13:49 +01:00 |
|
|
be3aa1af71
|
Removed divide by zero for travis
|
2020-03-18 10:50:16 +01:00 |
|
Kevin Gasperich
|
84531d8021
|
working on kpts
|
2020-03-17 17:57:56 -05:00 |
|
|
79f47d024b
|
First python3 3 working installation
|
2020-03-17 18:02:29 +01:00 |
|
Kevin Gasperich
|
92294cf973
|
cleaner ao ortho canonical for kpts
|
2020-03-17 10:30:34 -05:00 |
|
|
3d3c7fbc1a
|
Merge branch 'features_python3' of github.com:QuantumPackage/qp2 into features_python3
|
2020-03-17 16:16:10 +01:00 |
|
|
a4331ec6e4
|
Merge branch 'dev' into features_python3
|
2020-03-17 16:15:47 +01:00 |
|
|
1a1d73cd6c
|
Message for S2 eigenvalues
|
2020-03-17 16:14:55 +01:00 |
|
Kevin Gasperich
|
70cfbbd631
|
ao ortho kpts
|
2020-03-16 16:35:35 -05:00 |
|
Kevin Gasperich
|
38337eb0dc
|
notes
|
2020-03-16 13:22:33 -05:00 |
|
Kevin Gasperich
|
13f685722d
|
small converter patch
|
2020-03-16 13:17:36 -05:00 |
|
Kevin Gasperich
|
3ebad92f76
|
complex hf bitmask
|
2020-03-16 12:10:15 -05:00 |
|
Kevin Gasperich
|
c79240962c
|
Merge pull request #93 from QuantumPackage/features_periodic
fixed complex/real bug
|
2020-03-16 11:54:57 -05:00 |
|
Kevin Gasperich
|
8e615f6788
|
fixed complex/real bug
|
2020-03-16 11:38:19 -05:00 |
|
|
b3284c100e
|
Merge pull request #92 from QuantumPackage/features_periodic
Merge periodic on kpts branch
|
2020-03-16 17:33:03 +01:00 |
|
Kevin Gasperich
|
072067c4fa
|
fixed bug?
|
2020-03-16 11:16:41 -05:00 |
|
Kevin Gasperich
|
b547d97452
|
typo
|
2020-03-16 11:15:42 -05:00 |
|
Kevin Gasperich
|
922eeb24c0
|
starting kpts
|
2020-03-12 18:22:37 -05:00 |
|
Kevin Gasperich
|
d504108a33
|
testing
|
2020-03-12 18:21:50 -05:00 |
|
Kevin Gasperich
|
25181963f8
|
fixed range error
|
2020-03-12 18:05:36 -05:00 |
|
Kevin Gasperich
|
508fb9526d
|
cleanup kpt bitmask
|
2020-03-12 18:02:54 -05:00 |
|
Kevin Gasperich
|
a3195ae08a
|
complex mo swap
|
2020-03-12 18:02:18 -05:00 |
|
Kevin Gasperich
|
82b6bccc37
|
printing
|
2020-03-12 18:02:03 -05:00 |
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