|
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6b6dc3af24
|
mu_erf propagated from input
|
2020-05-08 01:12:31 +02:00 |
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712115fdcc
|
Merge branch 'master' of gitlab.com:scemama/QCaml
|
2020-05-05 00:29:06 +02:00 |
|
|
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520e4fc1c4
|
Merlin
|
2020-05-05 00:29:00 +02:00 |
|
|
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f283fd33f8
|
functions ao<->mo
|
2020-04-30 10:11:10 +02:00 |
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|
|
28e6241346
|
Working n multipole integrals
|
2020-04-19 18:38:14 +02:00 |
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|
|
ffcccba188
|
map optimizations
|
2020-03-26 17:43:11 +01:00 |
|
|
|
01b56ea5f8
|
Removed Schwarz screening in f12
|
2020-02-06 19:36:57 +01:00 |
|
|
|
2408ef9268
|
Introduce Schwarz in F12
|
2020-02-06 18:56:34 +01:00 |
|
|
|
cd3304aef8
|
Fixed parser
|
2020-02-06 11:10:18 +01:00 |
|
|
|
daa408fc9c
|
Improved parallelism in F12
|
2020-02-05 23:32:55 +01:00 |
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|
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6e6ef8df2d
|
MPI improved and 3-electron F12 optimized
|
2020-02-05 17:41:57 +01:00 |
|
|
|
774d977d99
|
Parallel debugging
|
2020-02-03 17:35:59 +01:00 |
|
|
|
b0135a48f4
|
Merge branch 'master' of lpqlx139:~/QCaml
Conflicts:
MOBasis/HF12.ml
|
2020-01-23 17:31:18 +01:00 |
|
|
|
eabc940ab2
|
Debugging
|
2020-01-23 17:30:23 +01:00 |
|
|
|
e9d3d9a1f4
|
Added Parallel.InterNode
|
2020-01-23 17:30:01 +01:00 |
|
|
|
3dcaa33db6
|
Fixed MPI Broadcast in FCI-f12
|
2020-01-21 22:31:30 +01:00 |
|
|
|
b8b1d3e1e0
|
Array access optimization (4idx)
|
2020-01-21 21:27:40 +01:00 |
|
|
|
41cfd3e6d4
|
Debug
|
2020-01-21 17:43:59 +01:00 |
|
|
|
581897a08e
|
Parallelization in f12
|
2020-01-13 18:01:47 +01:00 |
|
|
|
61ac91e572
|
Added frozen-core option to run
|
2020-01-13 11:39:40 +01:00 |
|
|
|
e493eb28cd
|
Share memory for f12 arrays
|
2020-01-13 10:54:08 +01:00 |
|
|
|
a20ec08125
|
Implemented fast f12 in native code
|
2020-01-12 00:00:01 +01:00 |
|
|
|
c0080617ab
|
Fixed bytecode C binding
|
2019-12-03 12:25:31 +01:00 |
|
|
|
a03cf66eab
|
Working on nb
|
2019-12-03 09:13:57 +01:00 |
|
|
|
bb8654b17c
|
Debugging
|
2019-11-20 16:42:28 +01:00 |
|
|
|
08e41378dd
|
Rephasing
|
2019-11-14 10:58:57 +01:00 |
|
|
|
61ba79ee59
|
Added three-e contrbutions
|
2019-11-04 23:51:47 +01:00 |
|
|
|
286bcaba5a
|
Cleaned code
|
2019-10-14 14:16:28 +02:00 |
|
|
|
dd98ac29fc
|
FCIF12 OK
|
2019-10-10 02:01:17 +02:00 |
|
|
|
8b49ac8f77
|
Dressed integrals in F12
|
2019-10-03 16:58:15 +02:00 |
|
|
|
72307bcec8
|
[@tailcall] statements
|
2019-09-10 18:39:14 +02:00 |
|
|
|
48939ed7cf
|
Fixed open shells CAS
|
2019-03-23 15:54:46 +01:00 |
|
|
|
3874dd1d95
|
Moved 4-idx into FourIndex.mli
|
2019-03-21 00:44:10 +01:00 |
|
|
|
0bae2bc9d1
|
Parallelized PT2
|
2019-03-20 23:10:53 +01:00 |
|
|
|
4c5bade8fb
|
CAS+EN2 in the presence of auxiliary basis OK
|
2019-03-20 19:18:36 +01:00 |
|
|
|
e7780804bf
|
CAS+EN OK
|
2019-03-18 23:38:01 +01:00 |
|
|
|
2c8a303e40
|
Added MP2
|
2019-03-18 12:41:32 +01:00 |
|
|
|
b72a1e251e
|
Added Hartree-Fock guess with projection
|
2019-03-04 19:01:54 +01:00 |
|
|
|
58e1be95e5
|
Parallelized FCI and 4idx
|
2019-03-02 18:50:12 +01:00 |
|
|
|
6e68eef645
|
A lot of cleaning in HF
|
2019-03-01 21:56:46 +01:00 |
|
|
|
56e146f790
|
Open-shell FCI OK
|
2019-02-26 12:47:23 +01:00 |
|
|
|
b83b23913e
|
ROHF OK
|
2019-02-26 12:05:14 +01:00 |
|
|
|
4452d445f5
|
Working on parallelism
|
2019-02-25 14:37:20 +01:00 |
|
|
|
ecf61058f9
|
S2 is programmed in CI
|
2019-02-22 19:19:11 +01:00 |
|
|
|
f2794fa54e
|
FCI OK
|
2019-02-22 00:18:32 +01:00 |
|
|
|
47691d0a0a
|
Determinant space OK
|
2019-02-20 19:43:16 +01:00 |
|
|
|
e634e84e87
|
Spindet_space ok with frozen core
|
2019-02-20 18:28:03 +01:00 |
|
|
|
ccb4967993
|
Cleaned AO Basis
|
2019-02-20 18:24:44 +01:00 |
|
|
|
8454863e91
|
Cleaned simulation
|
2019-02-20 18:15:15 +01:00 |
|
|
|
b858e8a4b8
|
Added Anderson's algorithm
|
2019-02-19 17:36:07 +01:00 |
|
