eginer
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6ba3f48acb
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added general Slater rules
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2023-09-13 18:28:52 +02:00 |
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eginer
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3f95bf40ed
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tc-two-rdm broken ...
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2023-09-13 12:58:26 +02:00 |
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AbdAmmar
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677b58ae61
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noL dredding
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2023-09-12 21:00:56 +02:00 |
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AbdAmmar
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e288c40d8b
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NO: L1 & L2 added and tested
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2023-09-12 16:52:58 +02:00 |
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AbdAmmar
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a88730f10f
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NO-L0 V0
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2023-09-12 11:57:38 +02:00 |
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AbdAmmar
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3270602419
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REDUCED NB OF DGEMM IN NORMAL_OREDER TABLE
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2023-09-07 21:13:57 +02:00 |
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AbdAmmar
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8739c26509
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OPTIMZATIONS IN 4-ind integ
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2023-09-06 21:03:22 +02:00 |
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AbdAmmar
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7076fcd202
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normal order V2 FROZEN CORE
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2023-09-06 19:52:53 +02:00 |
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AbdAmmar
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1f56b5d0f4
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num integ grad & grad squared
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2023-09-05 11:52:08 +02:00 |
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AbdAmmar
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38f8b96d41
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numerical integrals: 1 shot --> blocks over r2
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2023-09-04 22:27:18 +02:00 |
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AbdAmmar
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63f6404f8e
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added OPENMP on 1/r12
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2023-09-02 18:11:05 +02:00 |
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AbdAmmar
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90ff4af1a0
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fock(3e) DGEMM
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2023-09-02 17:17:55 +02:00 |
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Abdallah Ammar
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7d04a650b7
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CS & OS of alpha & beta
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2023-09-02 16:47:24 +02:00 |
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eginer
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2ff59e6869
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2023-09-01 11:35:54 +02:00 |
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eginer
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ff9a57c978
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added some stuffs for TC-CASSCF
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2023-09-01 11:35:28 +02:00 |
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Abdallah Ammar
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8f0f4d3135
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alpha part: full OS
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2023-09-01 10:25:12 +02:00 |
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Abdallah Ammar
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e0a11ad21d
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alpha part: 1st and 2nd terms of OS
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2023-09-01 09:34:54 +02:00 |
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Abdallah Ammar
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024d9019bb
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F(3e) CS optim
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2023-08-31 17:45:12 +02:00 |
|
Abdallah Ammar
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5ca864b7b0
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DGEMM for fock_3e_uhf_mo_cs: OK
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2023-08-30 18:49:09 +02:00 |
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2fe164af04
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2023-08-30 15:21:32 +02:00 |
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7670941650
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sleep
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2023-08-30 15:21:21 +02:00 |
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Abdallah Ammar
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53041958a6
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opt in v_ij_u_cst_mu_j1b_an: tested
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2023-08-29 19:21:54 +02:00 |
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Abdallah Ammar
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8f6df34283
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minor modif
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2023-08-29 14:26:07 +02:00 |
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a398fb332b
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Merge branch 'dev-stable' of github.com:quantumpackage/qp2 into dev-stable
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2023-08-22 16:00:40 +02:00 |
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eginer
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b325eb66a5
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2023-08-22 13:56:31 +02:00 |
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eginer
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50f2fb0bfa
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all gradients are OK !
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2023-08-22 13:48:01 +02:00 |
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c0b221f647
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Change defaults in mo_optimization
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2023-08-22 11:27:36 +02:00 |
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c1704e7841
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Merge branch 'dev-stable' of github.com:quantumpackage/qp2 into dev-stable
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2023-08-22 10:58:18 +02:00 |
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7afc7e5fa4
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OpenMP in MO optimization
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2023-08-22 10:49:59 +02:00 |
|
eginer
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99d856570a
|
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2023-08-21 17:29:17 +02:00 |
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eginer
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b2fa6b0b9c
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inactive --> active gradient are OK for real !
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2023-08-21 17:28:56 +02:00 |
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f9fdd1effd
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python -> python3
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2023-08-21 14:54:41 +02:00 |
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eginer
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30c238656f
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Gradient for inactive-->virtual work
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2023-08-21 10:06:58 +02:00 |
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e2416a2d68
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Fix openMP compilation in CCSD
|
2023-08-21 10:05:48 +02:00 |
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2201733dbe
|
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
|
2023-08-21 09:56:09 +02:00 |
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a4d7648bb0
|
Fix segfault in cholesky due to array syntax
|
2023-08-21 09:56:07 +02:00 |
|
eginer
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6b56e213d8
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right two-body inactive-virtual gradients implemented
|
2023-08-17 18:17:46 +02:00 |
|
eginer
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0ffaf820a2
|
tc two rdm works for O CISD in biorthonormal basis
|
2023-08-16 18:10:00 +02:00 |
|
eginer
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5dc4fb2928
|
naive two rdm in tc works for He in cisd and bi ortho orbitals
|
2023-08-16 14:06:29 +02:00 |
|
eginer
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a15055e964
|
optimization of one-body TC-CASSCF gradients
|
2023-08-10 17:26:33 +02:00 |
|
eginer
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cc20c97eda
|
all the one-body gradients are correct for TC-CASSCF
|
2023-08-10 17:07:40 +02:00 |
|
eginer
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ee2c470054
|
clarified the TC-CASSCF gradients
|
2023-08-10 15:58:31 +02:00 |
|
eginer
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1a2632c280
|
added condition in lccsd
|
2023-08-09 16:59:47 +02:00 |
|
eginer
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0440def363
|
added lccsd
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2023-08-09 16:23:09 +02:00 |
|
eginer
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9eba86fea0
|
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
|
2023-08-07 17:41:40 +02:00 |
|
eginer
|
c945e027c0
|
fixed a bug in psi_selectors_coef
|
2023-08-07 16:56:10 +02:00 |
|
eginer
|
c6b50d5f50
|
found a bug in left-right coefficients in perturbation
|
2023-08-07 16:39:53 +02:00 |
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cc7b97c09b
|
Cleaning in C
|
2023-08-05 01:47:48 +02:00 |
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bd570b19c1
|
fix bug restore_symmetry
|
2023-07-17 17:05:48 +02:00 |
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467f756379
|
Optimized A1 in CCSD
|
2023-07-16 20:04:17 +02:00 |
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4ad7765127
|
Minor changes
|
2023-07-12 18:56:13 +02:00 |
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|
|
fba2fefb19
|
Moved loop
|
2023-07-12 18:33:18 +02:00 |
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d4574f24d9
|
Reduced memory in CCSD
|
2023-07-12 12:34:48 +02:00 |
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|
1e390d8357
|
Reduce memory
|
2023-07-11 23:50:31 +02:00 |
|
|
|
349f956e1c
|
Super fast cholesky
|
2023-07-11 22:33:43 +02:00 |
|
|
|
9e833cc476
|
Improve memory control
|
2023-07-11 22:17:40 +02:00 |
|
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|
8c65e01eed
|
I/O in Cholesky
|
2023-07-11 17:31:58 +02:00 |
|
|
|
64ee4eab75
|
Removed all vvv in CCSD
|
2023-07-11 15:13:01 +02:00 |
|
eginer
|
b3b080929b
|
fixed stupid bug in TC 1-RDM and one-e gradient: o-v, o-a are ok
|
2023-07-11 01:56:28 +02:00 |
|
|
|
d8fa7f03b0
|
Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
|
2023-07-10 23:38:33 +02:00 |
|
|
|
326dbe7740
|
Removed vvov
|
2023-07-10 23:32:43 +02:00 |
|
|
|
b4a2e9bd76
|
Fixed cholesky for tiny thresholds
|
2023-07-10 23:32:05 +02:00 |
|
eginer
|
8729a7ca45
|
inactive --> virtual one-e term gradient ok
|
2023-07-10 23:24:12 +02:00 |
|
|
|
44956060e7
|
Removed vvv arrays
|
2023-07-10 22:50:15 +02:00 |
|
eginer
|
2d383d09c6
|
routine htilde_mu_mat_opt_bi_ortho works
|
2023-07-10 18:56:01 +02:00 |
|
|
|
9ce6eb78c8
|
Cholesky in CCSD
|
2023-07-10 13:30:51 +02:00 |
|
eginer
|
8c4a7226cd
|
minor changes
|
2023-07-10 11:32:06 +02:00 |
|
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|
073aef70b8
|
Inlined function in integrals
|
2023-07-07 21:54:06 +02:00 |
|
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|
4237fa888f
|
Get total memory
|
2023-07-07 19:05:46 +02:00 |
|
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|
905d88529f
|
Reduced memory in cholesky SCF
|
2023-07-07 17:47:51 +02:00 |
|
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e35f847341
|
Enabled direct integrals in Cholesky
|
2023-07-06 17:51:59 +02:00 |
|
|
|
a2c4a74d92
|
Fixed writing MOs for large sizes'
|
2023-07-06 17:13:48 +02:00 |
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|
e82220a6a4
|
Working on Cholesky CCSD
|
2023-07-06 02:12:42 +02:00 |
|
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|
5a0c8de5a3
|
Accelerated cholesky AO-MO transformation
|
2023-07-05 19:12:03 +02:00 |
|
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41a369dd68
|
Optimized 4idx with Cholesky
|
2023-07-05 17:43:31 +02:00 |
|
|
|
0132eb87fe
|
Symmetry in cholesky
|
2023-07-05 02:53:28 +02:00 |
|
|
|
94b1ae138b
|
Cleaning
|
2023-07-05 00:40:48 +02:00 |
|
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119779595a
|
Accelerate Cholesky CCSD
|
2023-07-04 23:43:26 +02:00 |
|
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|
0242e9c376
|
Changed formats E to ES
|
2023-07-04 22:17:31 +02:00 |
|
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|
9b0c270662
|
Block cholesky
|
2023-07-04 10:46:05 +02:00 |
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faf43331ed
|
Fix segfault in CC
|
2023-07-04 01:46:49 +02:00 |
|
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|
6a53e44e9b
|
Fast MKL on AMD
|
2023-07-04 01:43:44 +02:00 |
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|
06720f3f21
|
integer8 in cholesky
|
2023-07-04 01:22:12 +02:00 |
|
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|
837ec89f1b
|
Accelerate Cholesky
|
2023-07-03 21:04:50 +02:00 |
|
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|
3c7a10934f
|
Accelerated Cholesky
|
2023-07-03 19:54:00 +02:00 |
|
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|
487e85c6ae
|
Cholesky OK
|
2023-07-03 18:19:31 +02:00 |
|
|
|
d911f4eee8
|
Rewrote Cholesky
|
2023-07-03 17:41:34 +02:00 |
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f30ed6bf43
|
Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
|
2023-07-03 13:53:20 +02:00 |
|
eginer
|
0b88c8d3c0
|
merged with Abdallah
|
2023-07-03 11:03:43 +02:00 |
|
AbdAmmar
|
923b0703bb
|
Merge pull request #303 from AbdAmmar/dev-stable-tc-scf
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 |
|
eginer
|
07e3b199a3
|
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
|
2023-06-29 18:53:07 +02:00 |
|
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|
e83a1f962e
|
Cholesky flag in CCSD
|
2023-06-29 18:52:31 +02:00 |
|
eginer
|
4e1191c536
|
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
|
2023-06-29 18:32:27 +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 |
|
eginer
|
041446a250
|
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
|
2023-06-28 16:10:33 +02:00 |
|
