|
87bb3da4ed
|
Merge macmini:qp2 into macos
|
2023-04-18 14:24:39 +02:00 |
|
|
b71888f459
|
add mo optimization
|
2023-04-18 13:56:30 +02:00 |
|
|
d6f7ec60f8
|
add mo localization
|
2023-04-18 13:22:46 +02:00 |
|
|
538b6bf149
|
introduce std=legacy flag
|
2023-04-18 13:03:46 +02:00 |
|
|
c687569bf4
|
create utils trust region
|
2023-04-18 13:01:25 +02:00 |
|
|
d4a1e6e625
|
Merge macmini:qp2 into macos
|
2023-04-18 12:48:11 +02:00 |
|
|
6a47bb309d
|
Add python bash in bin
|
2023-04-18 12:47:54 +02:00 |
|
|
d64dfb3d59
|
Python -> Python3
|
2023-04-18 12:45:15 +02:00 |
|
|
e920be4587
|
python -> python3
|
2023-04-18 12:43:31 +02:00 |
|
|
7a6598f6dd
|
Fix oom killer on MacOS
|
2023-04-18 12:33:27 +02:00 |
|
|
0db547ab4b
|
Fix RSS on mac
|
2023-04-18 12:22:04 +02:00 |
|
|
fd1494482f
|
Fix create_executables_list.sh on Darwin
|
2023-04-18 11:37:26 +02:00 |
|
|
b2a593dd2f
|
Improved zcat
|
2023-04-18 11:28:44 +02:00 |
|
|
b51679b35e
|
Fix zcat
|
2023-04-18 11:23:20 +02:00 |
|
|
0325e59ebe
|
remove old utils_trust_region
|
2023-04-18 11:22:04 +02:00 |
|
|
79c9d91d19
|
missing script ccsd
|
2023-04-18 11:20:36 +02:00 |
|
|
a2b2c9958a
|
Fixed huge_tlb flag on mac
|
2023-04-18 10:13:44 +02:00 |
|
|
6757810f56
|
Added config/gfortran_macos.cfg
|
2023-04-18 10:10:28 +02:00 |
|
|
b567cd891f
|
Fix f77zmq
|
2023-04-18 10:00:38 +02:00 |
|
|
5b6ecfa564
|
Improve thread-safety
|
2023-04-17 17:03:16 +02:00 |
|
|
44d8672974
|
OMP Critial around format_w_error
|
2023-04-17 16:24:07 +02:00 |
|
AbdAmmar
|
53c20b430f
|
Merge pull request #11 from QuantumPackage/dev-stable-tc-scf
Dev stable tc scf
|
2023-04-16 20:03:00 +02:00 |
|
AbdAmmar
|
127837d92b
|
Merge branch 'dev-stable-tc-scf' into dev-stable-tc-scf
|
2023-04-16 20:02:49 +02:00 |
|
Abdallah Ammar
|
16a17f021a
|
fixed inout problem
|
2023-04-16 19:47:00 +02:00 |
|
Abdallah Ammar
|
eea6758d26
|
Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf
|
2023-04-16 19:27:22 +02:00 |
|
Abdallah Ammar
|
8a88bbb09d
|
Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf
|
2023-04-16 03:43:32 +02:00 |
|
Abdallah Ammar
|
cc93d54f98
|
extract in better format
|
2023-04-16 03:43:28 +02:00 |
|
AbdAmmar
|
891248a0df
|
Merge pull request #10 from QuantumPackage/dev-stable-tc-scf
canged h_p to h
|
2023-04-15 01:07:43 +02:00 |
|
AbdAmmar
|
fb99d995e1
|
Merge branch 'dev-stable-tc-scf' into dev-stable-tc-scf
|
2023-04-15 01:07:29 +02:00 |
|
Abdallah Ammar
|
e4664975e1
|
fixed bug in tc_bi_ortho
|
2023-04-15 00:59:22 +02:00 |
|
|
f475446d9d
|
Improved qp command
|
2023-04-14 16:35:06 +02:00 |
|
|
9c2fee6e1c
|
Improve extract_data
|
2023-04-14 12:39:17 +02:00 |
|
Emmanuel Giner
|
8a43a2ab27
|
Merge pull request #271 from QuantumPackage/dev-stable-tc-scf
canged h_p to h
|
2023-04-14 11:16:08 +02:00 |
|
eginer
|
3d1c307008
|
canged h_p to h
|
2023-04-14 10:56:07 +02:00 |
|
Abdallah Ammar
|
ef34717378
|
removed s2 penality
|
2023-04-14 02:12:53 +02:00 |
|
|
86ad99a753
|
Fix qp_extract_cipsi_data.py
|
2023-04-13 19:41:04 +02:00 |
|
|
d23227eb7e
|
Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
|
2023-04-13 19:36:45 +02:00 |
|
|
4c0de615fb
|
Fix qp_extract_cipsi_data.py
|
2023-04-13 19:36:39 +02:00 |
|
Abdallah Ammar
|
948f839952
|
print correctly after diag
|
2023-04-13 13:22:04 +02:00 |
|
Abdallah Ammar
|
b1df3d6d03
|
save l/r coef after diag
|
2023-04-13 13:03:10 +02:00 |
|
AbdAmmar
|
31178523fc
|
Merge pull request #9 from QuantumPackage/dev-stable-tc-scf
Dev stable tc scf
|
2023-04-12 23:13:21 +02:00 |
|
Emmanuel Giner
|
da4d4a1164
|
Merge pull request #270 from QuantumPackage/dev-stable-tc-scf
Dev stable tc scf
|
2023-04-12 22:58:35 +02:00 |
|
eginer
|
79a7782681
|
Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf
|
2023-04-12 22:44:28 +02:00 |
|
eginer
|
e3aadcf06c
|
last update on davidson S2
|
2023-04-12 22:44:14 +02:00 |
|
Emmanuel Giner
|
195479047a
|
Merge pull request #268 from QuantumPackage/dev-stable-tc-scf
Dev stable tc scf
|
2023-04-12 21:57:40 +02:00 |
|
AbdAmmar
|
ecfcc42320
|
Merge pull request #8 from QuantumPackage/dev-stable-tc-scf
Dev stable tc scf
|
2023-04-12 21:36:10 +02:00 |
|
Emmanuel Giner
|
3f91ed0bc7
|
Merge branch 'dev-stable' into dev-stable-tc-scf
|
2023-04-12 18:50:37 +02:00 |
|
eginer
|
378079e560
|
Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf
|
2023-04-12 18:44:00 +02:00 |
|
eginer
|
5cfff229a1
|
fixed bug in S2 for TC davidson
|
2023-04-12 18:43:44 +02:00 |
|
eginer
|
6be57e3c01
|
fixed bug in S2 for TC davidson
|
2023-04-12 17:10:06 +02:00 |
|