|
|
2f937cbca4
|
Use Yann's restore_symmetry
|
2023-01-17 13:07:50 +01:00 |
|
|
|
c41bef4a8e
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2023-01-17 10:20:37 +01:00 |
|
|
|
5e508c44e7
|
Merge pull request #231 from Ydrnan/qp2_add
fast restore symmetry
|
2023-01-17 10:20:18 +01:00 |
|
|
|
58c13e903c
|
Merge branch 'dev' of https://github.com/quantumpackage/qp2 into dev
|
2023-01-17 11:13:40 +02:00 |
|
|
|
3d15420fb9
|
Configuration for LUMI
|
2023-01-17 11:12:54 +02:00 |
|
|
|
cbf6eeb2ed
|
Merge pull request #230 from AbdAmmar/dev
clean fork with + TC stuffs
|
2023-01-17 10:11:27 +01:00 |
|
|
|
17add36bda
|
remove error, replace symmetry condition
|
2023-01-17 09:49:14 +01:00 |
|
|
|
0f9b2dbfe4
|
fast restore symmetry
|
2023-01-17 01:54:58 +01:00 |
|
Abdallah Ammar
|
92a4e33f8a
|
clean fork with + TC stuffs
|
2023-01-16 23:36:05 +01:00 |
|
|
|
7ba01f37b4
|
Merge pull request #228 from Ydrnan/qp2_add
fix csf
|
2023-01-10 12:24:51 +01:00 |
|
|
|
a3dd019144
|
Fixed problem of buffer size in MO transformation
|
2023-01-09 12:25:03 +01:00 |
|
|
|
5911d134ef
|
Cleaning
|
2023-01-09 12:07:41 +01:00 |
|
|
|
b4f233ae85
|
Fixed qp_convert
|
2023-01-09 11:00:07 +01:00 |
|
|
|
1a12e7f308
|
Fixed AO normalization problem
|
2023-01-09 10:51:12 +01:00 |
|
|
|
547e6e8823
|
fix csf
|
2023-01-02 09:28:42 +01:00 |
|
|
|
4c69fa2010
|
Fix csf
|
2022-12-31 12:50:08 +01:00 |
|
|
|
9ae324001e
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2022-12-23 18:31:55 +01:00 |
|
|
|
aab67a1517
|
Fix warning in CSF:
|
2022-12-23 18:31:45 +01:00 |
|
|
|
e7428c50b8
|
Fixed Davidson
|
2022-12-23 18:31:27 +01:00 |
|
|
|
1529e750ec
|
Merge pull request #222 from v1j4y/csf_verified
Fix iand csf
|
2022-12-20 11:38:21 +01:00 |
|
v1j4y
|
4b52bc4a51
|
Revert to default diagonalization method.
|
2022-12-19 14:05:45 +01:00 |
|
v1j4y
|
16913557ca
|
Fixed bugs. Looks like S=1 Nint>1 is also working.
|
2022-12-19 13:56:27 +01:00 |
|
v1j4y
|
82409885de
|
Fixed some bugs in generating alphs.
|
2022-12-19 13:55:20 +01:00 |
|
v1j4y
|
0f600519cb
|
Fixed bugs in obtain I.
|
2022-12-19 13:54:34 +01:00 |
|
v1j4y
|
6f86f05e7f
|
Removed test code.
|
2022-12-19 13:53:55 +01:00 |
|
v1j4y
|
c3c61d4ba1
|
Removed debug print.
|
2022-12-19 13:51:55 +01:00 |
|
|
|
24e813c48b
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2022-12-17 03:19:01 +01:00 |
|
|
|
feb55d1e66
|
Fixed LIB
|
2022-12-17 03:18:58 +01:00 |
|
v1j4y
|
2e0c96fd6b
|
Fixed bug in calculation of Nsomo_J.
|
2022-12-16 16:02:00 +01:00 |
|
v1j4y
|
bc69ac42b1
|
restore dimension of alphsIcfg.
|
2022-12-16 15:01:13 +01:00 |
|
v1j4y
|
a6e844ad61
|
Looks like CIS is working.
|
2022-12-16 13:29:59 +01:00 |
|
v1j4y
|
bb0c3e391c
|
Fixed act_bitmask.
|
2022-12-15 18:54:47 +01:00 |
|
v1j4y
|
5622b9790d
|
Fixed some bugs. Diagonal energy is OK. Some bugs still present.
|
2022-12-15 17:15:30 +01:00 |
|
v1j4y
|
f291078945
|
Fixed bug in config CI.
|
2022-12-10 17:11:19 +01:00 |
|
v1j4y
|
4b3b6300ef
|
Working on obtain I for alpha.
|
2022-12-10 11:36:12 +01:00 |
|
Peter Reinhardt
|
5dcf28bb3a
|
Added ordering of psi_det_sorted_bit
|
2022-12-09 20:06:27 +01:00 |
|
|
|
adac3d69c2
|
Merge pull request #227 from Ydrnan/qp2_add
typo doc rohf
|
2022-12-08 16:13:50 +01:00 |
|
|
|
e9e829daa3
|
typo doc rohf
|
2022-12-08 15:51:44 +01:00 |
|
|
|
050ee3af5d
|
Revert sort from C quicksort
|
2022-12-07 18:19:38 +01:00 |
|
|
|
d5fb21fe12
|
Merge pull request #225 from AbdAmmar/good-dev-tc
Good dev tc
|
2022-12-07 18:16:58 +01:00 |
|
|
|
3839f05ba0
|
Unused variable
|
2022-12-07 09:53:48 +01:00 |
|
AbdAmmar
|
f6f1ca5fa4
|
opt-cg fixed bug
|
2022-12-05 01:30:37 +01:00 |
|
AbdAmmar
|
07c82cc7be
|
fixed bug opt-GTOs
|
2022-12-05 00:31:24 +01:00 |
|
AbdAmmar
|
d889e67146
|
opt-g added
|
2022-12-05 00:08:00 +01:00 |
|
v1j4y
|
0234e46e1b
|
Fixed alphalist.
|
2022-12-04 00:25:15 +01:00 |
|
|
|
f274641c2a
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2022-12-02 13:56:50 +01:00 |
|
|
|
8a41851233
|
Merge ssh://dragon.phys.p.lodz.pl:6010/~/qp2 into dev
|
2022-12-02 12:11:17 +01:00 |
|
|
|
284abacfdf
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2022-12-02 12:07:52 +01:00 |
|
Michal Hapka
|
1dd14b17e7
|
Added pivoted cholesky
|
2022-12-02 12:05:22 +01:00 |
|
v1j4y
|
f79ee5faa8
|
Fixed bugs in p q excitations.
|
2022-12-02 11:30:05 +01:00 |
|
