|
|
c36f356bf8
|
Added conventions
|
2020-10-03 15:46:21 +02:00 |
|
|
|
6d37fe69bd
|
Commented non-inplace
|
2020-10-03 15:40:06 +02:00 |
|
|
|
fe7cd2c550
|
to_bigarray_inplace
|
2020-10-03 15:27:48 +02:00 |
|
|
|
2881d69bb6
|
Added AO basis tests
|
2020-10-03 00:54:17 +02:00 |
|
|
|
7de85e6a44
|
Added AO basis
|
2020-10-02 23:35:56 +02:00 |
|
|
|
79f3b5ef10
|
Added phantom types to matrices
|
2020-10-02 18:55:19 +02:00 |
|
|
|
6122bf79d8
|
Added tests for vector
|
2020-10-02 15:49:09 +02:00 |
|
|
|
13b791e321
|
Added phantom types to Vectors
|
2020-10-02 14:44:09 +02:00 |
|
|
|
99a78616fd
|
Added RS operators
|
2020-09-28 00:24:36 +02:00 |
|
|
|
8cb1d58a27
|
Added operators
|
2020-09-27 23:55:42 +02:00 |
|
|
|
70fe4145f3
|
Added RR
|
2020-09-26 16:45:52 +02:00 |
|
|
|
58d4c2695a
|
Initial new repo
|
2020-09-26 12:02:53 +02:00 |
|
|
|
c8b1170270
|
Added multipole integrals in run_integrals
|
2020-09-25 16:17:43 +02:00 |
|
|
|
1ff2505f03
|
Removed Schwartz screening
|
2020-09-25 16:00:20 +02:00 |
|
|
|
df59f1c07e
|
Simplified Localization
|
2020-07-12 02:38:46 +02:00 |
|
|
|
db658c2d9d
|
Fixed variance /(n-1)
|
2020-07-10 01:16:36 +02:00 |
|
|
|
152ffee402
|
Cleaning
|
2020-07-10 01:11:41 +02:00 |
|
|
|
c4729da2a3
|
Optimization and cleaning
|
2020-07-10 01:07:38 +02:00 |
|
|
|
5456852b0e
|
Less allocations in localization
|
2020-07-10 00:20:30 +02:00 |
|
|
|
158d149036
|
Optimizations in localization
|
2020-07-09 23:25:38 +02:00 |
|
|
|
16658180f3
|
factorization in multipoles
|
2020-07-09 23:06:24 +02:00 |
|
|
|
0f86ece4f3
|
Merge branch 'master' of gitlab.com:scemama/QCaml
|
2020-07-09 22:56:34 +02:00 |
|
Anthony Scemama
|
9df479a02f
|
Merge branch 'master' into 'master'
Localization
See merge request scemama/QCaml!1
|
2020-07-08 09:45:25 +00:00 |
|
|
|
44d459b96d
|
Merge branch 'master' of https://gitlab.com/zetalpha321/QCaml
|
2020-07-08 11:40:06 +02:00 |
|
|
|
666fd04369
|
merge localization
|
2020-07-08 11:37:43 +02:00 |
|
|
|
a5c4851814
|
Added tikz files
|
2020-07-01 09:29:09 +02:00 |
|
|
|
6ec018b89c
|
f12 test file
|
2020-06-29 11:48:40 +02:00 |
|
|
|
a1dbed34ed
|
Merge branch 'master' of gitlab.com:scemama/QCaml
|
2020-05-20 23:51:20 +02:00 |
|
|
|
e163b9aefb
|
Huckel is the default in run_hartree_fock
|
2020-05-20 23:51:05 +02:00 |
|
|
|
096e5fd454
|
Charge and multiplicity in run_integrals
|
2020-05-19 22:41:25 +02:00 |
|
|
|
7b9bb6aca6
|
F12 with modifiable parameters
|
2020-05-08 01:16:55 +02:00 |
|
|
|
6b6dc3af24
|
mu_erf propagated from input
|
2020-05-08 01:12:31 +02:00 |
|
|
|
7fe02354f2
|
Added range_separation and f12 to Basis
|
2020-05-08 00:40:13 +02:00 |
|
|
|
29eb18bc19
|
Renamed mu_erf into range_separation
|
2020-05-08 00:33:43 +02:00 |
|
|
|
712115fdcc
|
Merge branch 'master' of gitlab.com:scemama/QCaml
|
2020-05-05 00:29:06 +02:00 |
|
|
|
520e4fc1c4
|
Merlin
|
2020-05-05 00:29:00 +02:00 |
|
|
|
f283fd33f8
|
functions ao<->mo
|
2020-04-30 10:11:10 +02:00 |
|
|
|
0094b36c86
|
Changed sign of exchange matrix
|
2020-04-20 02:06:49 +02:00 |
|
|
|
d7be3ac86e
|
Fixed multipoles
|
2020-04-19 23:24:52 +02:00 |
|
|
|
28e6241346
|
Working n multipole integrals
|
2020-04-19 18:38:14 +02:00 |
|
|
|
eb2cd547fa
|
Added AOBasis.values
|
2020-04-19 16:54:26 +02:00 |
|
|
|
0b1c375fe0
|
Added values of ContractedShell
|
2020-04-17 00:36:50 +02:00 |
|
|
|
a7a07bd1d9
|
Merge branch 'master' of gitlab.com:scemama/QCaml
|
2020-04-16 19:57:22 +02:00 |
|
|
|
11151c997e
|
Introduced multipole integrals
|
2020-04-16 19:49:23 +02:00 |
|
|
|
a1c29fd3f1
|
Fix?
|
2020-04-14 15:53:07 +02:00 |
|
|
|
4dccd121e0
|
Envoi Nico
|
2020-03-30 18:06:21 +02:00 |
|
|
|
d92981541e
|
Merge branch 'master' of gitlab.com:scemama/QCaml
|
2020-03-27 18:24:18 +01:00 |
|
|
|
2d1e6672d5
|
Merge branch 'master' of gitlab.com:scemama/QCaml
|
2020-03-27 18:24:08 +01:00 |
|
|
|
c01b984277
|
Added missing ERI_lr.ml file
|
2020-03-27 18:23:56 +01:00 |
|
|
|
0e2325bdf4
|
Improved EN
|
2020-03-27 18:20:56 +01:00 |
|
