LCPQ/qp2
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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-26 21:33:30 +01:00
Code Releases Activity
2,355 Commits 30 Branches 18 Tags 80 MiB
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2355 Commits

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Author SHA1 Message Date
ydamour
b71888f459 add mo optimization 2023-04-18 13:56:30 +02:00
ydamour
d6f7ec60f8 add mo localization 2023-04-18 13:22:46 +02:00
Anthony Scemama
538b6bf149 introduce std=legacy flag 2023-04-18 13:03:46 +02:00
ydamour
c687569bf4 create utils trust region 2023-04-18 13:01:25 +02:00
Anthony Scemama
d4a1e6e625 Merge macmini:qp2 into macos 2023-04-18 12:48:11 +02:00
Anthony Scemama
6a47bb309d Add python bash in bin 2023-04-18 12:47:54 +02:00
Anthony Scemama
d64dfb3d59 Python -> Python3 2023-04-18 12:45:15 +02:00
Anthony Scemama
e920be4587 python -> python3 2023-04-18 12:43:31 +02:00
Anthony Scemama
7a6598f6dd Fix oom killer on MacOS 2023-04-18 12:33:27 +02:00
Anthony Scemama
0db547ab4b Fix RSS on mac 2023-04-18 12:22:04 +02:00
Anthony Scemama
fd1494482f Fix create_executables_list.sh on Darwin 2023-04-18 11:37:26 +02:00
Anthony Scemama
b2a593dd2f Improved zcat 2023-04-18 11:28:44 +02:00
Anthony Scemama
b51679b35e Fix zcat 2023-04-18 11:23:20 +02:00
ydamour
0325e59ebe remove old utils_trust_region 2023-04-18 11:22:04 +02:00
ydamour
79c9d91d19 missing script ccsd 2023-04-18 11:20:36 +02:00
Anthony Scemama
a2b2c9958a Fixed huge_tlb flag on mac 2023-04-18 10:13:44 +02:00
Anthony Scemama
6757810f56 Added config/gfortran_macos.cfg 2023-04-18 10:10:28 +02:00
Anthony Scemama
b567cd891f Fix f77zmq 2023-04-18 10:00:38 +02:00
Anthony Scemama
5b6ecfa564 Improve thread-safety
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2023-04-17 17:03:16 +02:00
Anthony Scemama
44d8672974 OMP Critial around format_w_error
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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
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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
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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
ydamour
f475446d9d Improved qp command 2023-04-14 16:35:06 +02:00
Anthony Scemama
9c2fee6e1c Improve extract_data
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2023-04-14 12:39:17 +02:00
Emmanuel Giner
8a43a2ab27
Merge pull request #271 from QuantumPackage/dev-stable-tc-scf
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canged h_p to h
 2023-04-14 11:16:08 +02:00
eginer
3d1c307008 canged h_p to h
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2023-04-14 10:56:07 +02:00
Abdallah Ammar
ef34717378 removed s2 penality 2023-04-14 02:12:53 +02:00
Anthony Scemama
86ad99a753 Fix qp_extract_cipsi_data.py
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2023-04-13 19:41:04 +02:00
Anthony Scemama
d23227eb7e Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2023-04-13 19:36:45 +02:00
Anthony Scemama
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
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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
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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
Anthony Scemama
06be65745f
Merge pull request #269 from QuantumPackage/dev-stable
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Dev stable
 2023-04-11 12:59:43 +02:00