LCPQ/qp2
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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-22 11:33:29 +01:00
Code Releases Activity
1,915 Commits 30 Branches 18 Tags 80 MiB
145e18f394
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43 Commits

Author SHA1 Message Date
Anthony Scemama
145e18f394 Fixed openmp bug
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2023-09-26 18:39:13 +02:00
Anthony Scemama
4cbe630ec5 Add many call provide in TC 2023-09-22 16:26:58 +02:00
Anthony Scemama
c44d624ceb Added Jastrow parameters in EZFIO
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2023-09-19 15:26:50 +02:00
AbdAmmar
bb155c0dfd J_qmckl en & ee 2023-09-15 11:30:10 +02:00
AbdAmmar
7076fcd202 normal order V2 FROZEN CORE 2023-09-06 19:52:53 +02:00
AbdAmmar
1f56b5d0f4 num integ grad & grad squared 2023-09-05 11:52:08 +02:00
AbdAmmar
38f8b96d41 numerical integrals: 1 shot --> blocks over r2 2023-09-04 22:27:18 +02:00
AbdAmmar
63f6404f8e added OPENMP on 1/r12 2023-09-02 18:11:05 +02:00
Abdallah Ammar
53041958a6 opt in v_ij_u_cst_mu_j1b_an: tested 2023-08-29 19:21:54 +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
AbdAmmar
bd8218a876 DUMP for TCHint added 2023-06-28 18:57:41 +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
Abdallah Ammar
2ef05d01c9 j1b_type 4/104 modif 2023-06-19 23:39:53 +02:00
AbdAmmar
bf1ee8f8fa
Merge branch 'dev-stable-tc-scf' into dev-stable-tc-scf
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2023-06-02 20:28:12 +02:00
Abdallah Ammar
6d01eb42ca print mem details 2023-06-02 20:16:39 +02:00
Abdallah Ammar
5ab6a1d7fb few modifs 2023-06-01 19:59:25 +02:00
eginer
7e5f1ffc0c added plot_mu_of_r.irp.f
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2023-05-25 12:57:58 +02:00
eginer
4d9cdf9df1 added new mu(r) jastrow
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2023-05-24 11:06:00 +02:00
Abdallah Ammar
c9f579483a added Gill grid 2023-05-15 00:31:28 +02:00
Abdallah Ammar
367e1a2d5a fixed bug in -s-Gauss List_b3 for molec 2023-05-10 22:37:13 +02:00
Abdallah Ammar
79182e3023 added use_ipp keyword 2023-05-09 15:49:34 +02:00
Abdallah Ammar
b9732d78de IPP astice: OK 2023-05-08 23:31:20 +02:00
Abdallah Ammar
f985af0395 jast 4 added 2023-05-07 15:07:51 +02:00
Abdallah Ammar
402a6e8988 added jast_type 0 2023-05-07 12:44:59 +02:00
AbdAmmar
868d5a162b jast 201 added 2023-05-06 18:25:06 +02:00
AbdAmmar
5eb3b69873 mu(r) added 2023-05-04 01:42:06 +02:00
Abdallah Ammar
4b1d384fb9 added Slater-type envelope 2023-05-02 19:01:25 +02:00
AbdAmmar
8b67dfbe76 fixed bug in tc-env 2023-04-28 10:21:58 +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
709741668e bug fixed in print tc integrals 2023-04-10 16:17:40 +02:00
Anthony Scemama
405614c400 Merge branch 'dev-stable-tc-scf' of github.com:QuantumPackage/qp2 into dev-stable-tc-scf 2023-03-28 13:18:22 +02:00
eginer
436b881580 added thresh_cycle 2023-03-28 11:21:19 +02:00
Anthony Scemama
e710d26237 Improve I/O on TC integrals 2023-03-17 19:23:07 +01:00
eginer
a284f6f9d8 removed STUPID DAMN BUG in ordering of psi_selectors for TC
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2023-03-14 23:49:38 +01:00
Abdallah Ammar
5b58b062d9 non_h_ints_mu: combined 2023-03-04 02:19:15 +01:00
eginer
4472a6d9be non_h_ints compiles 2023-02-06 19:00:35 +01:00