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3fe01fe503
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2023-10-19 17:51:27 +02:00 |
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06b8370e42
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Update irpf90
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2023-10-19 17:51:17 +02:00 |
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Abdallah Ammar
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f437a84adb
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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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2023-10-18 23:53:50 +02:00 |
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Abdallah Ammar
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1b7463b86b
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fixed sgn error in jast_deriv
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2023-10-18 23:53:47 +02:00 |
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AbdAmmar
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edecd3487d
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Merge branch 'dev-stable-tc-scf' into dev-stable
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2023-10-18 23:53:01 +02:00 |
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436e552cf8
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Merge branch 'dev-stable' of github.com:quantumPackage/qp2 into dev-stable
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2023-10-18 09:09:49 +02:00 |
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7369b1488b
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2023-10-18 09:08:57 +02:00 |
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a3db8bb242
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Fix ezfio save
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2023-10-18 09:08:37 +02:00 |
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50800f41c3
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Fixing tests
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2023-10-18 00:13:10 +02:00 |
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16565bbda4
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Fixing tests
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2023-10-17 23:35:14 +02:00 |
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d4d42f2851
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Fixing tests
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2023-10-17 17:52:43 +02:00 |
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14d5268d1b
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Fixing compilation
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2023-10-16 16:37:08 +02:00 |
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ad498b073e
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Added use_only_lr for long-range only integrals
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2023-10-16 16:29:28 +02:00 |
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8b34372baa
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Merged erf modules, and moved mu_erf into hamiltonian module
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2023-10-16 16:18:58 +02:00 |
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676d5c3a73
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Fixed missing variables in openmp block
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2023-10-15 14:01:49 +02:00 |
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4257185f12
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2023-10-13 15:10:55 +02:00 |
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a4a799837b
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Fix natorb with numerical integrals of Jastrow
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2023-10-13 15:10:51 +02:00 |
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eginer
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8a02620908
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minor modif
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2023-10-12 16:15:17 +02:00 |
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eginer
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a64d02ab42
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trying to work on natorb
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2023-10-11 15:45:51 +02:00 |
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eginer
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413327188e
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2023-10-11 14:06:57 +02:00 |
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bce700526d
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Better behavior when DSYGV Failed
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2023-10-11 10:24:55 +02:00 |
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999839b839
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Fixed reversed order in print of extrapolation
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2023-10-11 09:42:10 +02:00 |
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eginer
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d9b2298d9a
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improved casscf and added README.rst
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2023-10-06 15:36:38 +02:00 |
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eginer
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1739ec4f4a
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added some mcscf fock printing
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2023-10-06 14:50:17 +02:00 |
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eginer
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2b62bfc999
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working on casscf_cipsi
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2023-10-06 11:28:20 +02:00 |
|
eginer
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dbd0f16307
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2023-10-03 20:04:58 +02:00 |
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eginer
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541d7f5ff9
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added attachment orbitals
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2023-10-03 20:04:34 +02:00 |
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8806aee2bd
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Update for qmckl-0.5.3
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2023-09-27 16:02:08 +02:00 |
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6ad2dd668f
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Less memory with QMCkl Jastrow
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2023-09-27 11:21:47 +02:00 |
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145e18f394
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Fixed openmp bug
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2023-09-26 18:39:13 +02:00 |
|
Abdallah Ammar
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03754f1d5f
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noL_0e in tc-scf
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2023-09-23 11:26:25 +02:00 |
|
Abdallah Ammar
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ede0bf7152
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minor modif
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2023-09-23 10:30:38 +02:00 |
|
Abdallah Ammar
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e8dbceb4a8
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minor modif
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2023-09-23 10:24:51 +02:00 |
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4cbe630ec5
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Add many call provide in TC
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2023-09-22 16:26:58 +02:00 |
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eginer
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ea952f3b25
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2023-09-21 15:25:04 +02:00 |
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eginer
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11660aa7ba
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updated dft_utils_func/on_top_from_ueg.irp.f
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2023-09-21 15:24:51 +02:00 |
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4f78610432
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Fix locks in openmp
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2023-09-20 15:16:10 +02:00 |
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c44d624ceb
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Added Jastrow parameters in EZFIO
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2023-09-19 15:26:50 +02:00 |
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1e12eba42b
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Changed how libraries are handled
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2023-09-19 14:43:42 +02:00 |
|
Abdallah Ammar
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d251ddfa65
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added LIN & NEED for qmckl
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2023-09-19 11:35:52 +02:00 |
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AbdAmmar
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6f56312ad0
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Merge pull request #22 from QuantumPackage/dev-stable
Dev stable
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2023-09-19 11:27:59 +02:00 |
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04113adbdc
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2023-09-18 17:58:44 +02:00 |
|
AbdAmmar
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4a335102a1
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OPTIM E_3e for TCSCF
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2023-09-18 12:03:29 +02:00 |
|
AbdAmmar
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dbaee4c859
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DGEMM for noL_1e
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2023-09-17 16:41:20 +02:00 |
|
AbdAmmar
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06871d4041
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DGEMM for noL_2e
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2023-09-16 14:31:52 +02:00 |
|
AbdAmmar
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babf1c0da4
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noL tested for Ne and O
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2023-09-16 00:28:18 +02:00 |
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eginer
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6ed31002d2
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added NEED in cas tc bi
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2023-09-15 12:01:18 +02:00 |
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AbdAmmar
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b26f7e7fe6
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Fixed Conflict
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2023-09-15 11:37:11 +02:00 |
|
AbdAmmar
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bb155c0dfd
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J_qmckl en & ee
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2023-09-15 11:30:10 +02:00 |
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eginer
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9b4082c235
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added OMP loops in H_tc_triple psi
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2023-09-15 01:06:32 +02:00 |
|
eginer
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73fc6078ca
|
fixed stupid bug in purely parallel spin triple excitation term
|
2023-09-14 19:55:41 +02:00 |
|
eginer
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14edfa839b
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added full three body
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2023-09-13 18:42:50 +02:00 |
|
eginer
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6ba3f48acb
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added general Slater rules
|
2023-09-13 18:28:52 +02:00 |
|
eginer
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3f95bf40ed
|
tc-two-rdm broken ...
|
2023-09-13 12:58:26 +02:00 |
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AbdAmmar
|
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
|
2023-09-12 16:52:58 +02:00 |
|
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
|
3270602419
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REDUCED NB OF DGEMM IN NORMAL_OREDER TABLE
|
2023-09-07 21:13:57 +02:00 |
|
AbdAmmar
|
8739c26509
|
OPTIMZATIONS IN 4-ind integ
|
2023-09-06 21:03:22 +02:00 |
|
AbdAmmar
|
7076fcd202
|
normal order V2 FROZEN CORE
|
2023-09-06 19:52:53 +02:00 |
|
AbdAmmar
|
1f56b5d0f4
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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 |
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AbdAmmar
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63f6404f8e
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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
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7d04a650b7
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CS & OS of alpha & beta
|
2023-09-02 16:47:24 +02:00 |
|
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 |
|
eginer
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ff9a57c978
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added some stuffs for TC-CASSCF
|
2023-09-01 11:35:28 +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
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DGEMM for fock_3e_uhf_mo_cs: OK
|
2023-08-30 18:49:09 +02:00 |
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2fe164af04
|
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
|
sleep
|
2023-08-30 15:21:21 +02:00 |
|
Abdallah Ammar
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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 |
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a398fb332b
|
Merge branch 'dev-stable' of github.com:quantumpackage/qp2 into dev-stable
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2023-08-22 16:00:40 +02:00 |
|
eginer
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b325eb66a5
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
|
2023-08-22 13:56:31 +02:00 |
|
eginer
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50f2fb0bfa
|
all gradients are OK !
|
2023-08-22 13:48:01 +02:00 |
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c0b221f647
|
Change defaults in mo_optimization
|
2023-08-22 11:27:36 +02:00 |
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c1704e7841
|
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
|
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
|
2023-08-21 17:29:17 +02:00 |
|
eginer
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b2fa6b0b9c
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inactive --> active gradient are OK for real !
|
2023-08-21 17:28:56 +02:00 |
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f9fdd1effd
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python -> python3
|
2023-08-21 14:54:41 +02:00 |
|
eginer
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30c238656f
|
Gradient for inactive-->virtual work
|
2023-08-21 10:06:58 +02:00 |
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e2416a2d68
|
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
|
6b56e213d8
|
right two-body inactive-virtual gradients implemented
|
2023-08-17 18:17:46 +02:00 |
|
eginer
|
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
|
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 |
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349f956e1c
|
Super fast cholesky
|
2023-07-11 22:33:43 +02:00 |
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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 |
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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 |
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d8fa7f03b0
|
Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
|
2023-07-10 23:38:33 +02:00 |
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326dbe7740
|
Removed vvov
|
2023-07-10 23:32:43 +02:00 |
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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 |
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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 |
|
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|
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 |
|
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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 |
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0132eb87fe
|
Symmetry in cholesky
|
2023-07-05 02:53:28 +02:00 |
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|
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 |
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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
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d4b0312414
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removed UGLY NON ASCII CHARACTERS
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2023-06-29 18:31:48 +02:00 |
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