eginer
|
1e2f8ab44f
|
adapted the tc_natorb with block diagonalization
|
2022-10-29 20:07:33 +02:00 |
|
eginer
|
c7dd091b63
|
split tc_prop.irp.f into tc_natorb.irp.f
|
2022-10-29 18:53:25 +02:00 |
|
eginer
|
39d770686f
|
moved the block diagonalization in utils/block_diag_degen.irp.f
|
2022-10-29 18:42:46 +02:00 |
|
eginer
|
9716ee2b66
|
working on rotate
|
2022-10-26 18:32:08 +02:00 |
|
eginer
|
8c51af6c5a
|
added tc_scf
|
2022-10-05 16:04:49 +02:00 |
|
eginer
|
bdce53d8b1
|
added many files and did a lot of documentation for bi-ortho scf
|
2022-10-05 00:05:22 +02:00 |
|
Abdallah Ammar
|
445ad0221f
|
Merge branch 'dev' of https://github.com/AbdAmmar/qp2 into dev
|
2022-09-29 11:35:15 +02:00 |
|
Abdallah Ammar
|
7597fe9f5b
|
prep tu git pull from olympe 2
|
2022-09-29 11:34:40 +02:00 |
|
AbdAmmar
|
089b9eb18a
|
dressing multi states
|
2022-09-07 15:03:13 +02:00 |
|
Abdallah Ammar
|
d919d6ce7d
|
forked v
|
2022-07-05 01:17:43 +02:00 |
|
|
7a67d69c0a
|
au to Debye
|
2022-05-19 11:12:20 +02:00 |
|
|
f4512851bf
|
provder for Ha to eV
|
2022-05-19 10:42:29 +02:00 |
|
|
7df3287241
|
Fix bug introduced by 57527c94a2
|
2022-05-12 10:12:36 +02:00 |
|
|
e15dceaa10
|
new format for pt2
|
2022-05-11 12:59:58 +02:00 |
|
|
57527c94a2
|
update binom_func to avoid .999...
|
2022-05-05 17:26:41 +02:00 |
|
|
f168b885db
|
Removed IPP dependency with intel using C quicksort
|
2022-05-01 14:43:21 +02:00 |
|
|
7cd6b13805
|
C quicksort
|
2022-05-01 14:27:16 +02:00 |
|
|
25c50aab59
|
Improving PT2
|
2022-03-09 10:23:27 +01:00 |
|
|
7770e4df58
|
Fixing CSF
|
2022-02-07 23:34:09 +01:00 |
|
|
d428b721b2
|
FIxed bug in CSF
|
2022-02-04 11:09:33 +01:00 |
|
|
4318b0a04b
|
OpenMP nested merged
|
2021-11-29 10:39:34 +01:00 |
|
|
082b32b24f
|
remove comments
|
2021-11-23 10:33:37 +01:00 |
|
|
0a4aec9f5e
|
script test, omp flag
|
2021-11-19 22:39:59 +01:00 |
|
|
612f5a5e9c
|
add a test to check if omp works on multiple levels
|
2021-11-19 09:57:04 +01:00 |
|
|
d521bfaa6f
|
test comp flags
|
2021-11-18 14:54:34 +01:00 |
|
|
3d478029e8
|
test intel bug
|
2021-11-18 09:20:03 +01:00 |
|
|
a5fdccfb97
|
Portability
|
2021-11-17 00:47:36 +01:00 |
|
Emmanuel Giner
|
26177b12ca
|
fixed bug in give_explicit_poly_and_gaussian
|
2021-06-28 11:52:06 +02:00 |
|
|
b636fbfee9
|
Merge pull request #164 from QuantumPackage/cleaning_dft
fixed 2 rdms
|
2021-06-11 16:31:05 +02:00 |
|
Emmanuel Giner
|
ca2b58b495
|
fixed two rdms
|
2021-06-03 14:57:45 +02:00 |
|
|
00dfa11f4f
|
Removed OMP in sorting
|
2021-05-31 19:02:25 +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 |
|
|
c226ffd9df
|
forgot file
|
2021-05-16 11:24:05 +02:00 |
|
Emmanuel Giner
|
96b9884017
|
added some orbitals freezing in scf utils
|
2021-05-10 01:31:34 +02:00 |
|
|
7d39c58ea9
|
Fixed get_phase_qp_to_cfg
|
2021-04-17 02:03:31 +02:00 |
|
|
8102d43aff
|
Removed internal reads in zmq
|
2021-03-31 13:36:42 +02:00 |
|
|
1d148f84bb
|
erf -> derf
|
2021-03-21 21:06:41 +01:00 |
|
|
76b10b9bf2
|
WIP
|
2021-01-12 14:23:33 +01:00 |
|
|
6d33e6ce81
|
Moved selection_weight
|
2020-12-23 02:46:27 +01:00 |
|
|
aeed0f7f3b
|
Fixed svd
|
2020-12-23 02:46:01 +01:00 |
|
|
a97ca302c7
|
Fixed svd
|
2020-12-23 02:45:20 +01:00 |
|
|
fa2102c8d7
|
Moved selection_weight
|
2020-12-23 02:44:28 +01:00 |
|
|
b89f53f40b
|
Remove possible division by zero
|
2020-12-08 22:05:23 +01:00 |
|
|
7c100a1a2d
|
Symmetry
|
2020-11-11 15:51:19 +01:00 |
|
|
6c930b70f5
|
Added restoration of symmetry
|
2020-11-11 01:12:52 +01:00 |
|
Emmanuel Giner
|
25b99f1799
|
Merge pull request #140 from QuantumPackage/dev
Dev
|
2020-11-08 18:29:38 +01:00 |
|