|
|
06720f3f21
|
integer8 in cholesky
|
2023-07-04 01:22:12 +02:00 |
|
|
|
837ec89f1b
|
Accelerate Cholesky
|
2023-07-03 21:04:50 +02:00 |
|
|
|
3c7a10934f
|
Accelerated Cholesky
|
2023-07-03 19:54:00 +02:00 |
|
|
|
487e85c6ae
|
Cholesky OK
continuous-integration/drone/push Build is failing
|
2023-07-03 18:19:31 +02:00 |
|
|
|
d911f4eee8
|
Rewrote Cholesky
|
2023-07-03 17:41:34 +02:00 |
|
|
|
f30ed6bf43
|
Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
|
2023-07-03 13:53:20 +02:00 |
|
eginer
|
0b88c8d3c0
|
merged with Abdallah
|
2023-07-03 11:03:43 +02:00 |
|
AbdAmmar
|
676d376c8b
|
Merge pull request #20 from QuantumPackage/dev-stable
Dev stable
|
2023-07-03 01:53:30 +02:00 |
|
AbdAmmar
|
923b0703bb
|
Merge pull request #303 from AbdAmmar/dev-stable-tc-scf
continuous-integration/drone/push Build is failing
Dev stable tc scf
|
2023-07-03 01:49:00 +02:00 |
|
AbdAmmar
|
f6d8f326c7
|
cycle tc-integ when beta=0
|
2023-07-03 00:47:55 +02:00 |
|
AbdAmmar
|
b39daa53c4
|
added keywords for r1 grid
|
2023-07-02 21:49:25 +02:00 |
|
AbdAmmar
|
87b05b798b
|
clean in PROVIDERS
|
2023-07-02 15:29:21 +02:00 |
|
AbdAmmar
|
727c70c0fa
|
\int dr2 phi_i(r2) phi_j(r2) u(r12) v_1b(r2)
|
2023-07-02 00:19:17 +02:00 |
|
eginer
|
07e3b199a3
|
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
|
2023-06-29 18:53:07 +02:00 |
|
|
|
e83a1f962e
|
Cholesky flag in CCSD
continuous-integration/drone/push Build is failing
|
2023-06-29 18:52:31 +02:00 |
|
eginer
|
4e1191c536
|
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
|
2023-06-29 18:32:27 +02:00 |
|
Emmanuel Giner LCT
|
5737784095
|
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
|
2023-06-29 18:32:05 +02:00 |
|
Emmanuel Giner LCT
|
d4b0312414
|
removed UGLY NON ASCII CHARACTERS
|
2023-06-29 18:31:48 +02:00 |
|
Kevin Gasperich
|
b593352c0f
|
minor fix
|
2023-06-28 18:34:34 -05:00 |
|
Kevin Gasperich
|
56d5843210
|
ormas bitmasks
|
2023-06-28 18:23:10 -05:00 |
|
Kevin Gasperich
|
b23b160c4e
|
ormas bitmask ezfio
|
2023-06-28 14:32:55 -05:00 |
|
AbdAmmar
|
bd8218a876
|
DUMP for TCHint added
|
2023-06-28 18:57:41 +02:00 |
|
eginer
|
041446a250
|
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
|
2023-06-28 16:10:33 +02:00 |
|
|
|
ce82fc8252
|
Update EZFIO
continuous-integration/drone/push Build is failing
|
2023-06-28 13:50:21 +02:00 |
|
|
|
e7e0ce904e
|
Merge pull request #300 from Ydrnan/dev-fix
continuous-integration/drone/push Build is failing
fix typo
|
2023-06-27 00:40:42 +02:00 |
|
|
|
b2393ba88d
|
fix typo
|
2023-06-26 15:59:30 +02:00 |
|
AbdAmmar
|
6f0faaccdb
|
Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf
|
2023-06-24 18:55:45 +02:00 |
|
Abdallah Ammar
|
b88437b6b3
|
minor modif
|
2023-06-24 18:54:32 +02:00 |
|
AbdAmmar
|
49066b2125
|
Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf
|
2023-06-22 22:07:26 +02:00 |
|
Abdallah Ammar
|
3940eaeb78
|
BI-AO --> BI-MO with DGEMM
|
2023-06-22 22:04:57 +02:00 |
|
Abdallah Ammar
|
5a5071f248
|
fixed bug in nucl_aos
|
2023-06-22 18:26:52 +02:00 |
|
|
|
6881a65994
|
Fix possible float_of_string: 0.160099927795302-102 error
|
2023-06-22 13:34:36 +02:00 |
|
eginer
|
c3d257c7ac
|
added routines to rotate orbitals without touching core orbitals
|
2023-06-22 11:58:32 +02:00 |
|
AbdAmmar
|
45f7d69e70
|
Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf
|
2023-06-21 10:44:45 +02:00 |
|
AbdAmmar
|
466741259e
|
minor modif in non-sym Dav
|
2023-06-21 10:44:37 +02:00 |
|
AbdAmmar
|
fca309a5b2
|
Merge pull request #19 from QuantumPackage/dev-stable
Dev stable
|
2023-06-20 20:16:16 +02:00 |
|
|
|
a7cd7ef28e
|
Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
|
2023-06-20 09:50:18 +02:00 |
|
Abdallah Ammar
|
8c2f6c9485
|
minor modif
|
2023-06-19 23:57:39 +02:00 |
|
Abdallah Ammar
|
2ef05d01c9
|
j1b_type 4/104 modif
|
2023-06-19 23:39:53 +02:00 |
|
eginer
|
1e0e06d9cd
|
fixed bug in bi_ort_ints/three_body_ijmk.irp.f: deallocate(tmp1) is wrong
|
2023-06-19 15:26:14 +02:00 |
|
eginer
|
b2e44beb3e
|
added casscf_cipsi
|
2023-06-18 21:42:40 +02:00 |
|
eginer
|
55fed4b487
|
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
|
2023-06-18 20:29:21 +02:00 |
|
eginer
|
71f6163c40
|
added some comments for normal ordering old
|
2023-06-18 20:28:48 +02:00 |
|
|
|
ab7da07ec4
|
Merge pull request #298 from Ydrnan/dev-fix
continuous-integration/drone/push Build is failing
fix binary search (T)
|
2023-06-15 15:15:15 +02:00 |
|
|
|
88f168724e
|
fix binary search (T)
|
2023-06-15 14:46:17 +02:00 |
|
|
|
57955fc6bd
|
Merge branch 'master' into dev-stable
continuous-integration/drone/push Build is failing
|
2023-06-15 13:31:25 +02:00 |
|
|
|
09c2b420c9
|
Merge branch 'dev-stable-tc-scf' into dev-stable
|
2023-06-15 09:24:48 +02:00 |
|
|
|
2a85050af1
|
Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
|
2023-06-13 16:01:47 +02:00 |
|
|
|
a4834d0ace
|
Allow merge with master
|
2023-06-13 16:01:05 +02:00 |
|
|
|
8c11909d23
|
Merge pull request #296 from Ydrnan/dev-fix
continuous-integration/drone/push Build is failing
fix bug in get_excitation_general
|
2023-06-13 15:53:34 +02:00 |
|
