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
AbdAmmar
90ff4af1a0
fock(3e) DGEMM
2023-09-02 17:17:55 +02:00
Abdallah Ammar
7d04a650b7
CS & OS of alpha & beta
2023-09-02 16:47:24 +02:00
Abdallah Ammar
8f0f4d3135
alpha part: full OS
2023-09-01 10:25:12 +02:00
Abdallah Ammar
e0a11ad21d
alpha part: 1st and 2nd terms of OS
2023-09-01 09:34:54 +02:00
Abdallah Ammar
024d9019bb
F(3e) CS optim
2023-08-31 17:45:12 +02:00
Abdallah Ammar
5ca864b7b0
DGEMM for fock_3e_uhf_mo_cs: OK
2023-08-30 18:49:09 +02:00
Abdallah Ammar
53041958a6
opt in v_ij_u_cst_mu_j1b_an: tested
2023-08-29 19:21:54 +02:00
Abdallah Ammar
8f6df34283
minor modif
2023-08-29 14:26:07 +02:00
AbdAmmar
676d376c8b
Merge pull request #20 from QuantumPackage/dev-stable
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Dev stable
2023-07-03 01:53:30 +02:00
AbdAmmar
923b0703bb
Merge pull request #303 from AbdAmmar/dev-stable-tc-scf
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Dev stable tc scf
2023-07-03 01:49:00 +02:00
AbdAmmar
f6d8f326c7
cycle tc-integ when beta=0
2023-07-03 00:47:55 +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
e83a1f962e
Cholesky flag in CCSD
2023-06-29 18:52:31 +02:00
Emmanuel Giner LCT
5737784095
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
2023-06-29 18:32:05 +02:00
Emmanuel Giner LCT
d4b0312414
removed UGLY NON ASCII CHARACTERS
2023-06-29 18:31:48 +02:00
AbdAmmar
bd8218a876
DUMP for TCHint added
2023-06-28 18:57:41 +02:00
ce82fc8252
Update EZFIO
2023-06-28 13:50:21 +02:00
e7e0ce904e
Merge pull request #300 from Ydrnan/dev-fix
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fix typo
2023-06-27 00:40:42 +02:00
b2393ba88d
fix typo
2023-06-26 15:59:30 +02:00
AbdAmmar
6f0faaccdb
Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf
2023-06-24 18:55:45 +02:00
Abdallah Ammar
b88437b6b3
minor modif
2023-06-24 18:54:32 +02:00
AbdAmmar
49066b2125
Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf
2023-06-22 22:07:26 +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
AbdAmmar
45f7d69e70
Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf
2023-06-21 10:44:45 +02:00
AbdAmmar
466741259e
minor modif in non-sym Dav
2023-06-21 10:44:37 +02:00
AbdAmmar
fca309a5b2
Merge pull request #19 from QuantumPackage/dev-stable
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Dev stable
2023-06-20 20:16:16 +02:00
Abdallah Ammar
8c2f6c9485
minor modif
2023-06-19 23:57:39 +02:00
Abdallah Ammar
2ef05d01c9
j1b_type 4/104 modif
2023-06-19 23:39:53 +02:00
ab7da07ec4
Merge pull request #298 from Ydrnan/dev-fix
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fix binary search (T)
2023-06-15 15:15:15 +02:00
88f168724e
fix binary search (T)
2023-06-15 14:46:17 +02:00
57955fc6bd
Merge branch 'master' into dev-stable
2023-06-15 13:31:25 +02:00
09c2b420c9
Merge branch 'dev-stable-tc-scf' into dev-stable
2023-06-15 09:24:48 +02:00
8c11909d23
Merge pull request #296 from Ydrnan/dev-fix
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fix bug in get_excitation_general
2023-06-13 15:53:34 +02:00
a56644a808
remove old stuffs
2023-06-13 14:24:39 +02:00
2f246780eb
fix bug in get_excitation_general
2023-06-13 14:05:13 +02:00
56b80288eb
Merge pull request #294 from QuantumPackage/io_ccsd
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Improved I/O in CCSD
2023-06-12 14:57:03 +02:00
4d9e28438c
Improved I/O in CCSD
2023-06-12 14:05:36 +02:00
eginer
bb23d6a5b5
Fixed the pt_charges bug:
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+ added the pt_charges integrals to the usual v_ne
+ added only the nuclei_pt_charge interaction to the usual nuclear_repulsion (and not the pt_charge_pt_charge interaction)
2023-06-12 13:36:01 +02:00
2f6c7e4ba0
Update test in FCI
2023-06-11 12:19:39 +02:00
24f91e9bec
Choose a port number based on PID
2023-06-11 12:01:33 +02:00
Abdallah Ammar
373c463033
Normal Ordering: Enhanced //
2023-06-10 18:09:20 +02:00
Abdallah Ammar
93adc8d6c1
no aaa //
2023-06-10 11:57:28 +02:00
caa11f20ea
Fixed singles when no beta exc
2023-06-10 11:56:07 +02:00
Abdallah Ammar
92a72a0968
no aab //
2023-06-10 11:38:41 +02:00
Abdallah Ammar
d9921922fc
NO aba // ok
2023-06-10 11:24:06 +02:00
