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6289508c1e
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Swapped indices in CCSD(T)
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2023-05-13 13:54:24 +02:00 |
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Abdallah Ammar
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8cefe6eb44
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save tc coef
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2023-05-13 12:18:36 +02:00 |
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Abdallah Ammar
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a45fe53a9c
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compilation on lcpq is fine
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2023-05-13 09:15:34 +02:00 |
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b8804f058a
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Moved qp_import_trexio.py
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2023-05-12 21:38:01 +02:00 |
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Abdallah Ammar
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db3826558c
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Merge branch 'dev-stable' of https://github.com/AbdAmmar/qp2 into dev-stable
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2023-05-12 20:00:32 +02:00 |
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AbdAmmar
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643375f0e4
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Merge branch 'QuantumPackage:dev-stable' into dev-stable
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2023-05-12 19:59:21 +02:00 |
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6d1cf74e09
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Added NEED in trexio
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2023-05-12 19:58:15 +02:00 |
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Abdallah Ammar
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30649c50af
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Merge branch 'dev-stable' of https://github.com/AbdAmmar/qp2 into dev-stable
Conflicts:
scripts/qp_extract_cipsi_data.py
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2023-05-12 19:51:04 +02:00 |
|
AbdAmmar
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22228b868f
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Merge branch 'QuantumPackage:dev-stable' into dev-stable
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2023-05-12 19:48:35 +02:00 |
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69a76c6dba
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Added W_abc routines for (T)
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2023-05-12 19:17:20 +02:00 |
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0fa576f909
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Accelerated (T)
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2023-05-12 17:54:11 +02:00 |
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a2627e7925
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Introduced TREXIO in QP
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2023-05-12 16:04:45 +02:00 |
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4959882293
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Added TREXIO module
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2023-05-11 22:48:48 +02:00 |
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01b70ffb17
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Removed penalty method from TCSCF: problem with normal ordering
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2023-05-11 22:45:18 +02:00 |
|
eginer
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2c1812e5ca
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fixed extrpolation energy in fci_tc_bi
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2023-05-11 10:42:12 +02:00 |
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Abdallah Ammar
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367e1a2d5a
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fixed bug in -s-Gauss List_b3 for molec
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2023-05-10 22:37:13 +02:00 |
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46e3faed3c
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allow no basis set
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2023-05-10 15:05:18 +02:00 |
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20bed4f44a
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Fix reversed print of minimum PT2 in extrapolations
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2023-05-10 12:22:56 +02:00 |
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0272c6489a
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2023-05-10 10:12:18 +02:00 |
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b4dfe10ef4
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Merge pull request #274 from Ydrnan/dev-stable-loc-opt
Orbital localization + orbital optimization
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2023-05-09 19:38:00 +02:00 |
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Abdallah Ammar
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79182e3023
|
added use_ipp keyword
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2023-05-09 15:49:34 +02:00 |
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Abdallah Ammar
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b9732d78de
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IPP astice: OK
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2023-05-08 23:31:20 +02:00 |
|
Abdallah Ammar
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6d49750412
|
rotate lr angles separately
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2023-05-07 18:52:03 +02:00 |
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Abdallah Ammar
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f985af0395
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jast 4 added
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2023-05-07 15:07:51 +02:00 |
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Abdallah Ammar
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402a6e8988
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added jast_type 0
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2023-05-07 12:44:59 +02:00 |
|
Abdallah Ammar
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cde3ea6fc1
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fixed conf
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2023-05-06 20:42:39 +02:00 |
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AbdAmmar
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17566b8403
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Merge pull request #13 from QuantumPackage/dev-stable-tc-scf
Dev stable tc scf
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2023-05-06 20:29:11 +02:00 |
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AbdAmmar
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868d5a162b
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jast 201 added
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2023-05-06 18:25:06 +02:00 |
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b99254fbc5
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Merge branch 'master' into dev-stable
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2023-05-05 12:25:52 +02:00 |
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c96e7c754e
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mo_num -> n_core_inact_act_orb in RDMs
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2023-05-05 12:25:37 +02:00 |
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0330ac6ccc
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4idx transformation with cholesky
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2023-05-04 15:50:40 +02:00 |
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5e26befc1e
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Merge branch 'master' into dev-stable
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2023-05-04 11:56:22 +02:00 |
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e8782546c1
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Better fix for pt2_max
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2023-05-04 11:54:35 +02:00 |
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ba2e783e8c
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Fix pt2_max extra iterations
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2023-05-04 11:41:58 +02:00 |
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bfdfb546bd
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Fix pt2_max extra iterations
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2023-05-04 11:41:17 +02:00 |
|
AbdAmmar
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5eb3b69873
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mu(r) added
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2023-05-04 01:42:06 +02:00 |
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AbdAmmar
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19ed89754a
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Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf
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2023-05-02 21:47:33 +02:00 |
|
AbdAmmar
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f4aec2957d
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norm modif in print_tc_wf
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2023-05-02 21:47:29 +02:00 |
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Abdallah Ammar
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4b1d384fb9
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added Slater-type envelope
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2023-05-02 19:01:25 +02:00 |
|
eginer
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24ec7f4847
|
Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf
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2023-05-02 10:48:09 +02:00 |
|
eginer
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989affabb8
|
added some testing PT2 TC programs
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2023-05-02 10:47:56 +02:00 |
|
eginer
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0405a71572
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added pt2_tc and pt2_tc_cisd
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2023-05-01 14:00:04 +02:00 |
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Abdallah Ammar
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b9b902caf5
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Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf
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2023-05-01 09:17:43 +02:00 |
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Abdallah Ammar
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ff1314a94e
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fixed OpenMP bug in 3e terms
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2023-05-01 09:17:38 +02:00 |
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Abdallah Ammar
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e25436de8d
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minor modif
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2023-05-01 09:15:58 +02:00 |
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c80ebe27b8
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Introducing Cholesky-decomposed SCF
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2023-04-28 11:39:53 +02:00 |
|
AbdAmmar
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8b67dfbe76
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fixed bug in tc-env
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2023-04-28 10:21:58 +02:00 |
|
AbdAmmar
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ff66fe8d26
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added OPENMP for all 3e PROVIDERS
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2023-04-27 18:03:30 +02:00 |
|
AbdAmmar
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b2e65d010b
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added OPENMP for 3e terms
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2023-04-27 16:52:31 +02:00 |
|
AbdAmmar
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207e52d220
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fixed bug in TC integrals
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2023-04-26 08:52:06 +02:00 |
|
eginer
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d3b76e5957
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changed h_p to h
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2023-04-25 15:54:13 +02:00 |
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67902d4377
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Removed print_e_conv: should be replaced by python script
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2023-04-24 01:36:49 +02:00 |
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54a88fe4ca
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Added JSON to fci_tc_bi
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2023-04-24 01:32:05 +02:00 |
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918839fbf6
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Added JSON in FCI_TC
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2023-04-24 01:22:24 +02:00 |
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5fb6ed0180
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Added JSON in FCI
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2023-04-24 00:50:07 +02:00 |
|
AbdAmmar
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e1dc8b9ec3
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added jast 104 & 105
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2023-04-23 21:14:17 +02:00 |
|
Abdallah Ammar
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195c7402cf
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DGEMM added and tested for Be(VDZ)
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2023-04-21 22:22:25 +02:00 |
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Abdallah Ammar
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333d8a551c
|
v0 tc integ numericall with DGEMM
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2023-04-21 20:50:00 +02:00 |
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528bf20e1e
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Cleaning useless function
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2023-04-21 18:10:08 +02:00 |
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5039bb674d
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Fixed need for JSON
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2023-04-21 18:08:54 +02:00 |
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551f664166
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Merge branch 'io' into dev-stable
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2023-04-21 15:45:32 +02:00 |
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a1debf8102
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2023-04-21 15:15:40 +02:00 |
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94662d3da0
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Introduced JSON
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2023-04-21 15:11:50 +02:00 |
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20d057b7d1
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unecessary parameter
|
2023-04-21 13:44:51 +02:00 |
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f228b0a3a4
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missing program
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2023-04-21 13:43:49 +02:00 |
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fc24491dbc
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Merge branch 'master' into dev-stable
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2023-04-21 13:09:34 +02:00 |
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b71888f459
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add mo optimization
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2023-04-18 13:56:30 +02:00 |
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d6f7ec60f8
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add mo localization
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2023-04-18 13:22:46 +02:00 |
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c687569bf4
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create utils trust region
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2023-04-18 13:01:25 +02:00 |
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0325e59ebe
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remove old utils_trust_region
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2023-04-18 11:22:04 +02:00 |
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79c9d91d19
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missing script ccsd
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2023-04-18 11:20:36 +02:00 |
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5b6ecfa564
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Improve thread-safety
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2023-04-17 17:03:16 +02:00 |
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44d8672974
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OMP Critial around format_w_error
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2023-04-17 16:24:07 +02:00 |
|
Abdallah Ammar
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16a17f021a
|
fixed inout problem
|
2023-04-16 19:47:00 +02:00 |
|
Abdallah Ammar
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e4664975e1
|
fixed bug in tc_bi_ortho
|
2023-04-15 00:59:22 +02:00 |
|
eginer
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3d1c307008
|
canged h_p to h
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2023-04-14 10:56:07 +02:00 |
|
Abdallah Ammar
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ef34717378
|
removed s2 penality
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2023-04-14 02:12:53 +02:00 |
|
Abdallah Ammar
|
948f839952
|
print correctly after diag
|
2023-04-13 13:22:04 +02:00 |
|
Abdallah Ammar
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b1df3d6d03
|
save l/r coef after diag
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2023-04-13 13:03:10 +02:00 |
|
AbdAmmar
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31178523fc
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Merge pull request #9 from QuantumPackage/dev-stable-tc-scf
Dev stable tc scf
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2023-04-12 23:13:21 +02:00 |
|
eginer
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79a7782681
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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
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e3aadcf06c
|
last update on davidson S2
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2023-04-12 22:44:14 +02:00 |
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AbdAmmar
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ecfcc42320
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Merge pull request #8 from QuantumPackage/dev-stable-tc-scf
Dev stable tc scf
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2023-04-12 21:36:10 +02:00 |
|
Emmanuel Giner
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3f91ed0bc7
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Merge branch 'dev-stable' into dev-stable-tc-scf
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2023-04-12 18:50:37 +02:00 |
|
eginer
|
5cfff229a1
|
fixed bug in S2 for TC davidson
|
2023-04-12 18:43:44 +02:00 |
|
eginer
|
accf8c28f6
|
added h_p in davidson diagonalization hS2
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2023-04-11 11:24:04 +02:00 |
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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
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16955745f4
|
fixed conflict after TC S^2 merge
|
2023-04-10 20:41:16 +02:00 |
|
eginer
|
367abb3d70
|
S2 OK in TC
|
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 |
|
|
dee12a7907
|
Fix call abort
|
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
|
2023-04-03 14:32:25 +02:00 |
|