|
|
0bdfef3947
|
Merge pull request #160 from v1j4y/fix_ncsf
Fixed and verfied bug in n_CSF for Benzene singlet. #158
|
2021-06-01 02:25:02 +02:00 |
|
vijay gopal chilkuri
|
d174a1f7cc
|
Fixed and verfied bug in n_CSF for Benzene singlet. #158
|
2021-05-31 23:45:05 +05:30 |
|
|
|
bb4ff7fbce
|
Merge branch 'dev' of https://github.com/QuantumPackage/qp2 into dev
|
2021-05-31 19:03:15 +02:00 |
|
|
|
00dfa11f4f
|
Removed OMP in sorting
|
2021-05-31 19:02:25 +02:00 |
|
|
|
3fcaada161
|
Merge pull request #159 from v1j4y/fix_ncsf
Bugfix for the calculation of n_CSF in the memory efficient version of QP2
|
2021-05-31 13:23:01 +02:00 |
|
|
|
3d03161a78
|
Merge branch 'dev' into fix_ncsf
|
2021-05-31 13:22:28 +02:00 |
|
|
|
d45f6091da
|
Sorting compatible with old IPP
|
2021-05-31 12:16:00 +02:00 |
|
|
|
3837dea58c
|
Improving sort
|
2021-05-31 11:47:34 +02:00 |
|
|
|
2c3a25e20a
|
Cleaned sorting
|
2021-05-31 10:45:37 +02:00 |
|
|
|
c4a91c78c9
|
Fix gfortrab compilation
|
2021-05-31 08:28:00 +02:00 |
|
|
|
32e2afca90
|
Using Intel IPP for sorting
|
2021-05-31 01:49:34 +02:00 |
|
|
|
9a3bd2b278
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2021-05-30 22:34:47 +02:00 |
|
|
|
4fd0626557
|
Merge branch 'master' into dev
|
2021-05-30 22:34:36 +02:00 |
|
|
|
6e4d71519d
|
Merge branch 'master' into dev
|
2021-05-27 12:29:09 +02:00 |
|
|
|
2557c76845
|
Travis.com
|
2021-05-27 12:28:36 +02:00 |
|
vijay gopal chilkuri
|
94a069c2d5
|
Simplified calculation of n_CSF. #158
|
2021-05-26 20:11:39 +05:30 |
|
|
|
e7dd374ab9
|
Removed omp_set_nested
|
2021-05-24 21:55:14 +02:00 |
|
|
|
1685e41258
|
Added basis module for easy export
|
2021-05-21 18:26:50 +02:00 |
|
|
|
68b33e4b35
|
Changed Symmetry into Angmom in OCaml
|
2021-05-21 16:42:48 +02:00 |
|
|
|
3ceea5e8b2
|
Comment in 2rdm
|
2021-05-20 18:19:44 +02:00 |
|
|
|
1dc2350b32
|
revert etc/local.rc
|
2021-05-19 18:43:48 +02:00 |
|
|
|
bb0743ac1e
|
Updated IRPF90
|
2021-05-19 18:38:11 +02:00 |
|
Emmanuel Giner
|
95d470ea52
|
added extra becke grid
|
2021-05-19 16:12:41 +02:00 |
|
Emmanuel Giner
|
06e97356d3
|
added additional grid
|
2021-05-19 15:23:06 +02:00 |
|
|
|
b77b4e9610
|
Merge branch 'master' into dev
|
2021-05-17 15:08:58 +02:00 |
|
|
|
f543d386a9
|
Fix minor bug in multi-state PT2
|
2021-05-17 15:08:44 +02:00 |
|
|
|
c226ffd9df
|
forgot file
|
2021-05-16 11:24:05 +02:00 |
|
|
|
7fa1527a3d
|
Move restore_symm keyword
|
2021-05-16 01:32:55 +02:00 |
|
Emmanuel Giner
|
a1ef509dbb
|
Merge branch 'pouet' into cleaning_dft
|
2021-05-10 01:34:02 +02:00 |
|
Emmanuel Giner
|
96b9884017
|
added some orbitals freezing in scf utils
|
2021-05-10 01:31:34 +02:00 |
|
|
|
a9d23e88f8
|
Add providers for trexio
|
2021-05-06 13:34:16 +02:00 |
|
|
|
d3699eed5a
|
Fix for LIB
|
2021-05-05 17:56:46 +02:00 |
|
|
|
2546cdd317
|
Add LIB files in plugins
|
2021-05-05 17:02:16 +02:00 |
|
|
|
cfd41fc13d
|
Modify exc degree in cipsi
|
2021-04-29 14:43:02 +02:00 |
|
|
|
8da63eeb7d
|
Removed dependency to cblas
|
2021-04-28 00:25:50 +02:00 |
|
|
|
83f2f996d1
|
Merge branch 'master' into dev
|
2021-04-27 19:13:35 +02:00 |
|
|
|
ae5c8e381b
|
Deactivated CSF in Davidson: bug in n_CSF
|
2021-04-27 19:13:22 +02:00 |
|
|
|
4eb2ce9f7f
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2021-04-27 16:43:39 +02:00 |
|
|
|
dd8ff9854a
|
Removed debug print
|
2021-04-27 00:37:09 +02:00 |
|
|
|
e0ce8d026b
|
Fixed distributed PT2
|
2021-04-27 00:35:18 +02:00 |
|
|
|
0459eb475a
|
scanf
|
2021-04-26 22:24:07 +02:00 |
|
|
|
6231812e57
|
Merge branch 'master' of github.com:QuantumPackage/qp2
|
2021-04-23 23:57:13 +02:00 |
|
|
|
3ccdcff197
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2021-04-23 23:55:55 +02:00 |
|
|
|
28a501ba17
|
Removed dependency to cblas.h
|
2021-04-23 23:55:32 +02:00 |
|
|
|
acc938fdfc
|
Merge pull request #155 from mveril/hello-python3-fix
Fix use python3 instead of python2 to run hello.py
|
2021-04-22 18:48:15 +02:00 |
|
|
|
9899ccc984
|
Fix use python3 instead of python2 to run hello.py
|
2021-04-22 17:15:27 +02:00 |
|
|
|
be4e91517b
|
Comments
|
2021-04-20 14:56:34 +02:00 |
|
|
|
9b32fc67ac
|
Fix gfortran10 problem #153
|
2021-04-19 23:57:28 +02:00 |
|
|
|
53fdb98c25
|
Update README.md
|
2021-04-19 00:52:24 +02:00 |
|
|
|
18fb8b0324
|
Merge pull request #153 from QuantumPackage/dev
Merge dev on master
|
2021-04-19 00:51:38 +02:00 |
|
