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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-23 20:13:42 +01:00
Commit Graph

2474 Commits

Author SHA1 Message Date
Abdallah Ammar
1f1321c962 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2024-10-06 13:22:11 +02:00
Abdallah Ammar
5528968287 Qmckl TC JAstrow: jast -> j2e 2024-10-06 13:21:53 +02:00
Abdallah Ammar
c077dcbb0f Qmckl TC JAstrow: jast -> j2e 2024-10-06 13:13:56 +02:00
869b2b5ac1 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2024-10-05 00:03:26 +02:00
b3930d977a Improvements to read cholesky integrals from a trexio file 2024-10-04 21:52:05 +02:00
a894986631 abort if cc_update_method is unknown
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2024-09-28 12:01:53 +02:00
14a970a819 fix ccsd allocation by properly doing the i32 to i64 conversion 2024-09-28 12:00:25 +02:00
13ae95fac5 Less prints in truncate_wf
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2024-09-27 16:25:10 +02:00
44bfee0c6b Restored print_energy 2024-09-27 16:14:45 +02:00
682c408ae9 Set restore_symmetry and nullify to 10^-15 2024-09-27 16:07:25 +02:00
cd65662fe2 Fix 1 -> 1.d0 in CCSD DIIS 2024-09-27 15:39:01 +02:00
efcd7420ba Precision in HF energy 2024-09-27 15:38:14 +02:00
4f8e5e76bb Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable 2024-09-27 14:38:13 +02:00
0570465788 Improve precision in ref_bitmask_energy 2024-09-27 14:37:54 +02:00
7683786d11 Add --args to gdb when -p gdb is used 2024-09-27 14:15:48 +02:00
Yann Damour
cc4944ce48
Merge pull request #348 from QuantumPackage/Ydrnan-patch-1
Typo qpsh.rst
2024-09-27 13:13:04 +02:00
Yann Damour
fead36245c
Typo qpsh.rst
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2024-09-27 10:06:26 +02:00
775cfa66d7 Set default of distributed_davidson to false
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2024-09-26 19:27:44 +02:00
05ae2f2405 Improve mmap in davidson 2024-09-26 19:26:16 +02:00
0b3b62aec8 Can't improve davidsion with storage 2024-09-26 19:02:59 +02:00
db29e0048a Working on compute_singles 2024-09-26 16:21:04 +02:00
4c4c65581a Improve mmap interface 2024-09-25 11:11:55 +02:00
360ac7b128
Merge pull request #347 from antoine-marie/overlap
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add maximum overlap method in hartree fock
2024-09-20 16:09:11 +02:00
Antoine Marie
e9c900fe00 add dgemm in max overlap 2024-09-19 16:20:54 +02:00
f77a2a584f Merge branch 'dev-stable'
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2024-09-18 17:07:04 +02:00
fed372d523 Fix GPU interface
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2024-09-18 17:04:47 +02:00
d8192df0ca Add rm -f in uninstall plugin 2024-09-18 16:44:33 +02:00
Antoine Marie
b68fe9feb2 add maximum overlap method in hartree fock 2024-09-18 09:43:11 +02:00
df01997603 Add possibility to use spherical trexio files
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2024-09-13 13:37:47 +02:00
151b1c5e68
Merge pull request #346 from QuantumPackage/dev-stable
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Dev stable
2024-09-09 12:51:00 +02:00
eginer
9a284e7fcf fixed dependencies in jastrow and mu_of_r
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2024-09-09 12:23:18 +02:00
eginer
acd2997217 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2024-09-09 12:10:46 +02:00
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86cc1690e3 fixed mu_of_r NEED 2024-09-09 12:10:26 +02:00
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d07fb685cd added mu_of_r.irp.f 2024-09-09 12:02:00 +02:00
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316d81e8cf fixed termination bug in cholesky for small basis 2024-09-09 11:49:19 +02:00
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869efdd077 new jpsiking is working on He 2024-09-08 19:14:15 +02:00
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974a4977ac starting jpsiking 2024-09-08 18:45:15 +02:00
eginer
d9cd6e2b37 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2024-09-05 22:02:20 +02:00
eginer
1221d48395 failure attempts in mu(r) 2024-09-05 22:01:22 +02:00
Yann Damour
9ea46e4b42
Merge pull request #345 from Ydrnan/dev-stable-properties
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fix transition numbering
2024-09-05 11:25:48 +02:00
aa213eacf9 fix transition numbering 2024-09-05 11:00:01 +02:00
AbdAmmar
01331ff512
Merge pull request #344 from AbdAmmar/dev-stable
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Dev stable
2024-08-27 15:36:21 +02:00
AbdAmmar
07c4db5ae0
Merge pull request #40 from QuantumPackage/dev-stable
Fix state following when N_states_diag is too small
2024-08-27 15:25:04 +02:00
eginer
65bef0b266 new attempt of mu(r) 2024-08-27 15:24:46 +02:00
Abdallah Ammar
674635c057 remove double counting of nuclear repulsion 2024-08-27 15:23:42 +02:00
AbdAmmar
2e6df70e03 cleaning in cpu vs gpu comparison 2024-08-13 12:19:30 +02:00
AbdAmmar
bf15b68b0b add normal-ordering with CuTC 2024-08-13 10:57:44 +02:00
AbdAmmar
4e9143133a added 1e-noL with CUDA 2024-08-10 18:13:23 +02:00
Abdallah Ammar
2b24424891 2e-noL with CUDA 2024-08-08 23:41:03 +02:00
Abdallah Ammar
df1c27c767 Optim in int2_grad1_u12_bimo_t 2024-08-08 12:47:47 +02:00