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eb6e1d4339
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Introduced qp_bug.irp.f
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2025-02-13 10:47:48 +01:00 |
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d01e24c302
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Fixed Pointer argument 'map' is not associated
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2025-01-27 16:22:31 +01:00 |
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AbdAmmar
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398ca5ceb7
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fixed bug in cpx polyn multip
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2024-10-21 18:14:23 +02:00 |
|
AbdAmmar
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3589688254
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few opt in cgtos integrals
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2024-10-20 11:18:28 +02:00 |
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AbdAmmar
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a38bf1bcb2
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fixed bug in cpx overlap
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2024-10-19 23:20:37 +02:00 |
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AbdAmmar
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60c406a659
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opt in Fc_integral
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2024-10-19 23:12:30 +02:00 |
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AbdAmmar
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7dff773ab7
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Merge remote-tracking branch 'origin/dev-stable' into dev-stable
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2024-10-18 19:56:05 +02:00 |
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AbdAmmar
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f6728533f9
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fixed index-4 bug in use_pw
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2024-10-18 19:04:49 +02:00 |
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38481ad2c0
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Fix mmap when qp set_file has not been called
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2024-10-18 16:49:26 +02:00 |
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AbdAmmar
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45481ac08e
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fixed pw-centering-related bug in cGTOs kinetic integrals
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2024-10-18 13:42:51 +02:00 |
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AbdAmmar
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4da6a2aea0
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fixed bug in cGTOS overlaps
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2024-10-18 09:50:39 +02:00 |
|
AbdAmmar
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ff63afa797
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working on maney center problem in cgtos
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2024-10-17 19:14:22 +02:00 |
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AbdAmmar
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8669b46de1
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improv cpx erf calculation
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2024-10-17 00:25:02 +02:00 |
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48b4a8d1e2
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Fixes #353: allows more than 2 TB machines
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2024-10-16 15:05:32 +02:00 |
|
Abdallah Ammar
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de365195c3
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fixed conjg bug in cgtos integ
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2024-10-15 18:05:17 +02:00 |
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AbdAmmar
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7aafe6c132
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added Coulomb integ for general cGTOs
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2024-10-14 19:11:43 +02:00 |
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AbdAmmar
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6edaaef524
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cosgtos -> cgtos
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2024-10-14 13:36:09 +02:00 |
|
AbdAmmar
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cd3c0cb1a9
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improv cpx erf
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2024-10-13 01:33:24 +02:00 |
|
AbdAmmar
|
23a242052d
|
few opt in cGTOs
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2024-10-12 16:44:41 +02:00 |
|
Abdallah Ammar
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68ed788645
|
few optim in cplx Boys fct
|
2024-10-09 10:49:31 +02:00 |
|
Abdallah Ammar
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7f57051739
|
Fixed cplx Boys fct for real arguments
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2024-10-09 01:07:57 +02:00 |
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05ae2f2405
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Improve mmap in davidson
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2024-09-26 19:26:16 +02:00 |
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db29e0048a
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Working on compute_singles
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2024-09-26 16:21:04 +02:00 |
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4c4c65581a
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Improve mmap interface
|
2024-09-25 11:11:55 +02:00 |
|
eginer
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1221d48395
|
failure attempts in mu(r)
|
2024-09-05 22:01:22 +02:00 |
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42746e17ef
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
|
2024-06-20 17:27:24 +02:00 |
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b6b169c1cd
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Updated documentation
|
2024-06-20 17:27:21 +02:00 |
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4b578d9849
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mmap is now shared in cholesky
|
2024-06-20 13:43:46 +02:00 |
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e876f635d6
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Asyc Fortran I/O
|
2024-06-14 16:26:23 +02:00 |
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af8973770e
|
Typo in mmap
|
2024-06-07 14:39:34 +02:00 |
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|
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6ae162b6c9
|
Disk-based cholesky OK
|
2024-06-07 14:33:13 +02:00 |
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|
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2241096a64
|
Trying to improve mmap performance
|
2024-06-06 13:53:30 +02:00 |
|
|
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b743201efe
|
Use integer*8 in cholesky
|
2024-05-31 21:46:04 +02:00 |
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a1eb62f66d
|
Merge branch 'dev-stable' of github.com:AbdAmmar/qp2 into AbdAmmar-dev-stable
|
2024-05-06 17:32:37 +02:00 |
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944c41b101
|
Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
|
2024-05-02 16:22:43 +02:00 |
|
|
|
1c2b737586
|
Fixed Warning with nproc
|
2024-05-02 16:05:13 +02:00 |
|
Abdallah Ammar
|
c50018e8bd
|
TC SPRING CLEANING: BEGINNING
|
2024-05-01 20:25:01 +02:00 |
|
AbdAmmar
|
88e0b5fc74
|
Merge branch 'dev-stable' into dev-stable
|
2024-05-01 18:54:03 +02:00 |
|
AbdAmmar
|
d872d60e70
|
saving olympe2 modif
|
2024-04-07 00:29:40 +02:00 |
|
|
|
4e692558a6
|
Changed total memory to resident memory in check
|
2024-04-02 17:41:19 +02:00 |
|
eginer
|
9d3743e530
|
added some providers and the first tutorial for plugins
|
2024-03-22 14:56:39 +01:00 |
|
Abdallah Ammar
|
eaab1b8064
|
few modif for HHG
|
2024-03-07 07:34:59 +01:00 |
|
eginer
|
b9932c0e77
|
added swaping between Left/Right MOs when large angles
|
2024-02-26 15:33:36 +01:00 |
|
eginer
|
fa877df399
|
added exponential of anti-hermitian matrices using the Helgaker's book formulation, and of general matrices using the Taylor expansion. Replaced in casscf_cipsi Umat variable
|
2024-02-18 15:12:39 +01:00 |
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d619c621fc
|
DGEMM in pseudo-inverse
|
2024-02-12 18:21:59 +01:00 |
|
|
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1b9a75f488
|
Fixed pseudo-inverse (extrapolations)
|
2024-02-12 18:19:05 +01:00 |
|
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|
5b5df61960
|
Fixed linear algebra
|
2024-02-08 14:13:10 +01:00 |
|
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6269cb6516
|
Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
|
2024-01-30 19:52:35 +01:00 |
|
AbdAmmar
|
cc334b34b7
|
opt in 1e-Jast & fixed bug in pseudo_inv
|
2024-01-26 19:50:18 +01:00 |
|
|
|
c0a4b7890e
|
Fix bug in complex svd
|
2024-01-26 13:19:21 +01:00 |
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