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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-07-19 01:03:25 +02:00
Commit Graph

1375 Commits

Author SHA1 Message Date
d4d42f2851 Fixing tests
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2023-10-17 17:52:43 +02:00
14d5268d1b Fixing compilation 2023-10-16 16:37:08 +02:00
ad498b073e Added use_only_lr for long-range only integrals
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2023-10-16 16:29:28 +02:00
8b34372baa Merged erf modules, and moved mu_erf into hamiltonian module 2023-10-16 16:18:58 +02:00
676d5c3a73 Fixed missing variables in openmp block
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2023-10-15 14:01:49 +02:00
4257185f12 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2023-10-13 15:10:55 +02:00
a4a799837b Fix natorb with numerical integrals of Jastrow 2023-10-13 15:10:51 +02:00
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8a02620908 minor modif
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2023-10-12 16:15:17 +02:00
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a64d02ab42 trying to work on natorb
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2023-10-11 15:45:51 +02:00
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413327188e Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2023-10-11 14:06:57 +02:00
bce700526d Better behavior when DSYGV Failed
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2023-10-11 10:24:55 +02:00
999839b839 Fixed reversed order in print of extrapolation 2023-10-11 09:42:10 +02:00
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d9b2298d9a improved casscf and added README.rst 2023-10-06 15:36:38 +02:00
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1739ec4f4a added some mcscf fock printing 2023-10-06 14:50:17 +02:00
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2b62bfc999 working on casscf_cipsi 2023-10-06 11:28:20 +02:00
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dbd0f16307 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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541d7f5ff9 added attachment orbitals 2023-10-03 20:04:34 +02:00
8806aee2bd Update for qmckl-0.5.3
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2023-09-27 16:02:08 +02:00
6ad2dd668f Less memory with QMCkl Jastrow 2023-09-27 11:21:47 +02:00
145e18f394 Fixed openmp bug
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2023-09-26 18:39:13 +02:00
Abdallah Ammar
03754f1d5f noL_0e in tc-scf 2023-09-23 11:26:25 +02:00
Abdallah Ammar
ede0bf7152 minor modif 2023-09-23 10:30:38 +02:00
Abdallah Ammar
e8dbceb4a8 minor modif 2023-09-23 10:24:51 +02:00
4cbe630ec5 Add many call provide in TC 2023-09-22 16:26:58 +02:00
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ea952f3b25 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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11660aa7ba updated dft_utils_func/on_top_from_ueg.irp.f 2023-09-21 15:24:51 +02:00
4f78610432 Fix locks in openmp
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2023-09-20 15:16:10 +02:00
c44d624ceb Added Jastrow parameters in EZFIO
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2023-09-19 15:26:50 +02:00
1e12eba42b Changed how libraries are handled 2023-09-19 14:43:42 +02:00
Abdallah Ammar
d251ddfa65 added LIN & NEED for qmckl 2023-09-19 11:35:52 +02:00
AbdAmmar
6f56312ad0
Merge pull request #22 from QuantumPackage/dev-stable
Dev stable
2023-09-19 11:27:59 +02:00
04113adbdc Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable 2023-09-18 17:58:44 +02:00
AbdAmmar
4a335102a1 OPTIM E_3e for TCSCF 2023-09-18 12:03:29 +02:00
AbdAmmar
dbaee4c859 DGEMM for noL_1e 2023-09-17 16:41:20 +02:00
AbdAmmar
06871d4041 DGEMM for noL_2e 2023-09-16 14:31:52 +02:00
AbdAmmar
babf1c0da4 noL tested for Ne and O 2023-09-16 00:28:18 +02:00
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6ed31002d2 added NEED in cas tc bi 2023-09-15 12:01:18 +02:00
AbdAmmar
b26f7e7fe6 Fixed Conflict 2023-09-15 11:37:11 +02:00
AbdAmmar
bb155c0dfd J_qmckl en & ee 2023-09-15 11:30:10 +02:00
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9b4082c235 added OMP loops in H_tc_triple psi
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2023-09-15 01:06:32 +02:00
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73fc6078ca fixed stupid bug in purely parallel spin triple excitation term 2023-09-14 19:55:41 +02:00
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14edfa839b added full three body
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2023-09-13 18:42:50 +02:00
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6ba3f48acb added general Slater rules 2023-09-13 18:28:52 +02:00
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3f95bf40ed tc-two-rdm broken ... 2023-09-13 12:58:26 +02:00
AbdAmmar
677b58ae61 noL dredding 2023-09-12 21:00:56 +02:00
AbdAmmar
e288c40d8b NO: L1 & L2 added and tested 2023-09-12 16:52:58 +02:00
AbdAmmar
a88730f10f NO-L0 V0 2023-09-12 11:57:38 +02:00
AbdAmmar
3270602419 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 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
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
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2ff59e6869 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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ff9a57c978 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 DGEMM for fock_3e_uhf_mo_cs: OK 2023-08-30 18:49:09 +02:00
2fe164af04 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable 2023-08-30 15:21:32 +02:00
7670941650 sleep 2023-08-30 15:21:21 +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
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
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b325eb66a5 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2023-08-22 13:56:31 +02:00
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50f2fb0bfa all gradients are OK ! 2023-08-22 13:48:01 +02:00
c0b221f647 Change defaults in mo_optimization 2023-08-22 11:27:36 +02:00
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
7afc7e5fa4 OpenMP in MO optimization 2023-08-22 10:49:59 +02:00
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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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b2fa6b0b9c inactive --> active gradient are OK for real ! 2023-08-21 17:28:56 +02:00
f9fdd1effd python -> python3 2023-08-21 14:54:41 +02:00
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30c238656f Gradient for inactive-->virtual work 2023-08-21 10:06:58 +02:00
e2416a2d68 Fix openMP compilation in CCSD
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2023-08-21 10:05:48 +02:00
2201733dbe Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2023-08-21 09:56:09 +02:00
a4d7648bb0 Fix segfault in cholesky due to array syntax 2023-08-21 09:56:07 +02:00
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6b56e213d8 right two-body inactive-virtual gradients implemented 2023-08-17 18:17:46 +02:00
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0ffaf820a2 tc two rdm works for O CISD in biorthonormal basis
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2023-08-16 18:10:00 +02:00
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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
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a15055e964 optimization of one-body TC-CASSCF gradients 2023-08-10 17:26:33 +02:00
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cc20c97eda all the one-body gradients are correct for TC-CASSCF 2023-08-10 17:07:40 +02:00
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ee2c470054 clarified the TC-CASSCF gradients 2023-08-10 15:58:31 +02:00
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1a2632c280 added condition in lccsd
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2023-08-09 16:59:47 +02:00
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0440def363 added lccsd 2023-08-09 16:23:09 +02:00
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9eba86fea0 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2023-08-07 17:41:40 +02:00
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c945e027c0 fixed a bug in psi_selectors_coef 2023-08-07 16:56:10 +02:00
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c6b50d5f50 found a bug in left-right coefficients in perturbation 2023-08-07 16:39:53 +02:00
cc7b97c09b Cleaning in C
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2023-08-05 01:47:48 +02:00
bd570b19c1 fix bug restore_symmetry 2023-07-17 17:05:48 +02:00
467f756379 Optimized A1 in CCSD
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2023-07-16 20:04:17 +02:00
4ad7765127 Minor changes
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2023-07-12 18:56:13 +02:00
fba2fefb19 Moved loop 2023-07-12 18:33:18 +02:00
d4574f24d9 Reduced memory in CCSD 2023-07-12 12:34:48 +02:00
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
8c65e01eed I/O in Cholesky
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2023-07-11 17:31:58 +02:00
64ee4eab75 Removed all vvv in CCSD 2023-07-11 15:13:01 +02:00
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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
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2023-07-10 23:32:43 +02:00
b4a2e9bd76 Fixed cholesky for tiny thresholds 2023-07-10 23:32:05 +02:00
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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
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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
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8c4a7226cd minor changes 2023-07-10 11:32:06 +02:00
073aef70b8 Inlined function in integrals 2023-07-07 21:54:06 +02:00
4237fa888f Get total memory
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2023-07-07 19:05:46 +02:00
905d88529f Reduced memory in cholesky SCF 2023-07-07 17:47:51 +02:00
e35f847341 Enabled direct integrals in Cholesky 2023-07-06 17:51:59 +02:00
a2c4a74d92 Fixed writing MOs for large sizes'
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2023-07-06 17:13:48 +02:00
e82220a6a4 Working on Cholesky CCSD 2023-07-06 02:12:42 +02:00
5a0c8de5a3 Accelerated cholesky AO-MO transformation
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2023-07-05 19:12:03 +02:00
41a369dd68 Optimized 4idx with Cholesky 2023-07-05 17:43:31 +02:00
0132eb87fe Symmetry in cholesky
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2023-07-05 02:53:28 +02:00
94b1ae138b Cleaning 2023-07-05 00:40:48 +02:00
119779595a Accelerate Cholesky CCSD 2023-07-04 23:43:26 +02:00
0242e9c376 Changed formats E to ES
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2023-07-04 22:17:31 +02:00
9b0c270662 Block cholesky
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2023-07-04 10:46:05 +02:00
faf43331ed Fix segfault in CC
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2023-07-04 01:46:49 +02:00
6a53e44e9b Fast MKL on AMD 2023-07-04 01:43:44 +02:00
06720f3f21 integer8 in cholesky 2023-07-04 01:22:12 +02:00
837ec89f1b Accelerate Cholesky 2023-07-03 21:04:50 +02:00
3c7a10934f Accelerated Cholesky 2023-07-03 19:54:00 +02:00
487e85c6ae Cholesky OK
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2023-07-03 18:19:31 +02:00
d911f4eee8 Rewrote Cholesky 2023-07-03 17:41:34 +02:00
f30ed6bf43 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable 2023-07-03 13:53:20 +02:00
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0b88c8d3c0 merged with Abdallah 2023-07-03 11:03:43 +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
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07e3b199a3 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2023-06-29 18:53:07 +02:00
e83a1f962e Cholesky flag in CCSD
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2023-06-29 18:52:31 +02:00
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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
Kevin Gasperich
b593352c0f minor fix 2023-06-28 18:34:34 -05:00
Kevin Gasperich
56d5843210 ormas bitmasks 2023-06-28 18:23:10 -05:00
Kevin Gasperich
b23b160c4e ormas bitmask ezfio 2023-06-28 14:32:55 -05:00
AbdAmmar
bd8218a876 DUMP for TCHint added 2023-06-28 18:57:41 +02:00
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041446a250 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2023-06-28 16:10:33 +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