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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-11-18 11:23:38 +01:00
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1,534 Commits 30 Branches 18 Tags 79 MiB
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1534 Commits

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Author SHA1 Message Date
AbdAmmar
8b67dfbe76 fixed bug in tc-env 2023-04-28 10:21:58 +02:00
AbdAmmar
ff66fe8d26 added OPENMP for all 3e PROVIDERS 2023-04-27 18:03:30 +02:00
AbdAmmar
b2e65d010b added OPENMP for 3e terms 2023-04-27 16:52:31 +02:00
AbdAmmar
207e52d220 fixed bug in TC integrals 2023-04-26 08:52:06 +02:00
AbdAmmar
e1dc8b9ec3 added jast 104 & 105 2023-04-23 21:14:17 +02:00
Abdallah Ammar
195c7402cf DGEMM added and tested for Be(VDZ) 2023-04-21 22:22:25 +02:00
Abdallah Ammar
333d8a551c v0 tc integ numericall with DGEMM 2023-04-21 20:50:00 +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
Anthony Scemama
9c2fee6e1c Improve extract_data
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2023-04-14 12:39:17 +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
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
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
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
eginer
accf8c28f6 added h_p in davidson diagonalization hS2
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2023-04-11 11:24:04 +02:00
AbdAmmar
1d4df02362 Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf 
Conflicts:
	src/tc_bi_ortho/tc_bi_ortho.irp.f
	src/tc_bi_ortho/tc_h_eigvectors.irp.f
 2023-04-10 20:49:12 +02:00
AbdAmmar
16955745f4 fixed conflict after TC S^2 merge 2023-04-10 20:41:16 +02:00
eginer
367abb3d70 S2 OK in TC
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2023-04-10 19:37:54 +02:00
eginer
fbe8c4b60f working on S2 for TC: davidson with S2 penalty seems to work 2023-04-10 17:53:09 +02:00
eginer
042159a134 added h_p in davidson diagonalization hS2 2023-04-10 16:50:55 +02:00
AbdAmmar
d67861342a Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf 2023-04-10 16:17:45 +02:00
AbdAmmar
709741668e bug fixed in print tc integrals 2023-04-10 16:17:40 +02:00
eginer
f4bcf66b9b Merge branch 'dev-stable' into dev-stable-tc-scf 2023-04-10 16:13:04 +02:00
eginer
04715abc64 beginning to work on s2 for TC 2023-04-10 16:12:32 +02:00
Abdallah Ammar
2e8ced0eef overlap with dgemm 2023-04-10 16:11:52 +02:00
Anthony Scemama
dee12a7907 Fix call abort
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2023-04-07 08:03:31 +02:00
AbdAmmar
5aed62450e print tc energy: OK 2023-04-05 15:59:38 +02:00
AbdAmmar
ad893e4df4 TC-orthog problem: ok 2023-04-03 14:55:02 +02:00
eginer
450a80e307 fixed stupid problem in pt_charges
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2023-04-03 14:32:25 +02:00
AbdAmmar
8e031bfb46 tc provide problem solved 2023-04-01 22:06:32 +02:00
eginer
504d46f693 added print_mos
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2023-04-01 18:41:47 +02:00
AbdAmmar
6dbacb71b0 Merge branch 'QuantumPackage-dev-stable-tc-scf' into dev-stable-tc-scf 2023-04-01 13:28:09 +02:00
AbdAmmar
26da365110 Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into QuantumPackage-dev-stable-tc-scf 2023-04-01 13:26:54 +02:00