|
|
a1eb62f66d
|
Merge branch 'dev-stable' of github.com:AbdAmmar/qp2 into AbdAmmar-dev-stable
|
2024-05-06 17:32:37 +02:00 |
|
eginer
|
96f2312bec
|
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
|
2024-05-03 16:24:22 +02:00 |
|
eginer
|
13785b267c
|
fixed a bug in src/scf_utils/roothaan_hall_scf.irp.f
|
2024-05-03 11:34:30 +02:00 |
|
|
|
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 |
|
Abdallah Ammar
|
2c899e6dd7
|
few modif in grids
|
2024-04-20 12:39:39 +02:00 |
|
|
|
cf479a80af
|
Avoid divergence in (T)
|
2024-04-17 18:06:53 +02:00 |
|
|
|
e35e65ea2c
|
Abs in CCSD
|
2024-04-17 11:40:00 +02:00 |
|
|
|
4fe07d97b0
|
Added MP2 program
|
2024-04-09 12:41:53 +02:00 |
|
AbdAmmar
|
1a36d974b0
|
saving lcpq-ampere
|
2024-04-07 00:43:44 +02:00 |
|
AbdAmmar
|
d872d60e70
|
saving olympe2 modif
|
2024-04-07 00:29:40 +02:00 |
|
|
|
88cffcb269
|
Force MOs to be on axes. Nice for atoms
|
2024-04-05 17:51:48 +02:00 |
|
|
|
8e0a9be9ad
|
Add metadata to TREXIO
|
2024-04-05 14:25:45 +02:00 |
|
|
|
6848470850
|
Fix underflow in EZFIO
|
2024-04-05 14:25:32 +02:00 |
|
|
|
3d5788d370
|
Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
|
2024-04-03 16:59:31 +02:00 |
|
|
|
b22c835ec8
|
Add nthreads_pt2 to (T)
|
2024-04-03 16:59:15 +02:00 |
|
|
|
4190aee606
|
Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
|
2024-04-03 15:34:16 +02:00 |
|
|
|
d93b529b36
|
Improve (T)
|
2024-04-03 11:49:55 +02:00 |
|
|
|
a209b1b8cb
|
Merge branch 'master' into dev-stable
|
2024-04-02 17:43:53 +02:00 |
|
|
|
4e692558a6
|
Changed total memory to resident memory in check
|
2024-04-02 17:41:19 +02:00 |
|
|
|
7a3379a43e
|
bugfix davidson recontraction + update
|
2024-03-27 16:56:05 +01:00 |
|
|
|
a4db5a87e0
|
Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
|
2024-03-27 14:18:55 +01:00 |
|
|
|
868988b446
|
Restored PT2 print
|
2024-03-27 14:18:23 +01:00 |
|
|
|
57657cb163
|
bugfix large N_det
|
2024-03-26 15:22:20 +01:00 |
|
|
|
54d836f029
|
state following
|
2024-03-26 11:31:04 +01:00 |
|
eginer
|
8e6894b7bd
|
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
|
2024-03-22 14:57:04 +01:00 |
|
eginer
|
9d3743e530
|
added some providers and the first tutorial for plugins
|
2024-03-22 14:56:39 +01:00 |
|
|
|
df9299c661
|
Updated documentation
|
2024-03-20 16:06:44 +01:00 |
|
|
|
f3a3c3ee63
|
Merge branch 'master' into dev-stable
|
2024-03-20 15:03:37 +01:00 |
|
|
|
7aff1a33a9
|
Fixed nested parallelism in cholesky
|
2024-03-20 09:20:21 +01:00 |
|
|
|
1839809432
|
Introduced all_shells_closed
|
2024-03-20 09:20:11 +01:00 |
|
Kevin Gasperich
|
65d7ca1aa2
|
Merge branch 'master' into ormas-clean
|
2024-03-19 11:08:38 -05:00 |
|
eginer
|
a56488e3a8
|
fci_tc_bi_ortho works for multi state ninja
|
2024-03-12 18:23:09 +01:00 |
|
eginer
|
28912ce5ca
|
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
|
2024-03-12 17:38:38 +01:00 |
|
|
|
0618372b29
|
Commented out select_singles in TC
|
2024-03-12 17:38:30 +01:00 |
|
eginer
|
e059c9b734
|
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
|
2024-03-12 17:32:46 +01:00 |
|
|
|
37588e5207
|
Add NEED in generators_full_tc
|
2024-03-12 17:32:38 +01:00 |
|
eginer
|
b088a78fef
|
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
|
2024-03-12 17:32:05 +01:00 |
|
|
|
6b7f2411b1
|
Add NEED in cipsi_utils
|
2024-03-12 17:31:49 +01:00 |
|
eginer
|
fee83210a7
|
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
|
2024-03-12 17:29:44 +01:00 |
|
|
|
f816773102
|
Refactor CIPSI / TC-CIPSI
|
2024-03-12 17:27:43 +01:00 |
|
|
|
9a15fecd6a
|
Merging CIPSI and TC-CIPSI
|
2024-03-12 16:42:08 +01:00 |
|
|
|
0ef067337d
|
Introducing cipsi_utils for CIPSI and TC-CIPSI
|
2024-03-12 16:37:52 +01:00 |
|
eginer
|
6e35f8f8f8
|
fixed n_states > 1 for TC
|
2024-03-12 15:30:52 +01:00 |
|
AbdAmmar
|
c3c7c69853
|
Merge branch 'dev-stable' of https://github.com/AbdAmmar/qp2 into dev-stable
|
2024-03-11 10:22:07 +01:00 |
|
AbdAmmar
|
d405aea957
|
few mom opt
|
2024-03-11 10:21:59 +01:00 |
|
Abdallah Ammar
|
0c2f912497
|
Merge branch 'dev-stable' of https://github.com/AbdAmmar/qp2 into dev-stable
|
2024-03-07 07:35:03 +01:00 |
|
Abdallah Ammar
|
eaab1b8064
|
few modif for HHG
|
2024-03-07 07:34:59 +01:00 |
|
eginer
|
89aaf30460
|
removed stupid print in fci
|
2024-03-05 19:18:04 +01:00 |
|
|
|
00770d6c95
|
Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
|
2024-03-05 15:54:13 +01:00 |
|
|
|
590463063f
|
Adapted trexio file for full path
|
2024-03-05 15:37:09 +01:00 |
|
eginer
|
099645e3fb
|
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
|
2024-02-29 18:44:51 +01:00 |
|
eginer
|
36bae4971d
|
added some j for plotting
|
2024-02-29 18:44:40 +01:00 |
|
|
|
e9463ae681
|
Merge branch 'dev-stable' of github.com:quantumpackage/qp2 into dev-stable
|
2024-02-28 15:46:48 +01:00 |
|
|
|
30096e07ea
|
Merging TC with cipsi
|
2024-02-28 15:02:39 +01:00 |
|
|
|
ce43b16fc0
|
Fixed bug in PT2 with fast stochastic convergence
|
2024-02-28 14:46:23 +01:00 |
|
eginer
|
1fc6b914f3
|
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
|
2024-02-26 15:33:47 +01:00 |
|
eginer
|
b9932c0e77
|
added swaping between Left/Right MOs when large angles
|
2024-02-26 15:33:36 +01:00 |
|
|
|
3319d78816
|
Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
|
2024-02-23 13:18:31 +01:00 |
|
|
|
ad1fd55fe9
|
Add mo_symmetry
|
2024-02-23 13:08:02 +01:00 |
|
eginer
|
ac805f9f01
|
added some reference numbers in the example_casscf_multistate.sh
|
2024-02-18 15:25:38 +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 |
|
eginer
|
22c99a0484
|
done some cleaning in the casscf and added a detailed example of Multi state CASSCF
|
2024-02-15 19:32:15 +01:00 |
|
eginer
|
c58bf2aa8f
|
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
|
2024-02-15 18:05:50 +01:00 |
|
eginer
|
fbb946d8f4
|
removed the systematic save of MOs in casscf
|
2024-02-15 16:46:05 +01:00 |
|
|
|
d619c621fc
|
DGEMM in pseudo-inverse
|
2024-02-12 18:21:59 +01:00 |
|
|
|
1b9a75f488
|
Fixed pseudo-inverse (extrapolations)
|
2024-02-12 18:19:05 +01:00 |
|
eginer
|
419ed79c49
|
added transition two rdm
|
2024-02-10 12:48:29 +01:00 |
|
|
|
5b5df61960
|
Fixed linear algebra
|
2024-02-08 14:13:10 +01:00 |
|
|
|
56b57eb2e1
|
Merge branch 'master' into dev-stable
|
2024-02-08 08:51:45 +01:00 |
|
|
|
c89946b847
|
Merge branch 'master' of github.com:QuantumPackage/qp2
|
2024-02-08 08:50:20 +01:00 |
|
|
|
b5b0cdb27a
|
README.md
|
2024-02-08 08:50:14 +01:00 |
|
|
|
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 |
|
AbdAmmar
|
8018440410
|
OPENMP & DGEMM in pseudo_inv
|
2024-01-25 22:13:13 +01:00 |
|
AbdAmmar
|
3cab869c2d
|
optim in 1e-Jastrow
|
2024-01-25 22:12:26 +01:00 |
|
AbdAmmar
|
e163f94aeb
|
Merge pull request #31 from QuantumPackage/dev-stable
Dev stable
|
2024-01-16 19:19:41 +01:00 |
|
AbdAmmar
|
fbcd70db2c
|
hamiltonian -> jastrow
|
2024-01-15 19:02:05 +01:00 |
|
AbdAmmar
|
ef60141fbf
|
new keywords for Jastrow
|
2024-01-15 12:02:38 +01:00 |
|
|
|
bc042cefa2
|
Fixed previous commit
|
2024-01-10 11:14:49 +01:00 |
|
|
|
f5bacaa999
|
Added generate_cas_space and cas_complete
|
2024-01-10 11:09:17 +01:00 |
|
AbdAmmar
|
368450f72b
|
few modif in tc-scf
|
2023-12-23 12:32:02 +01:00 |
|
AbdAmmar
|
a6c26a75e9
|
Merge branch 'QuantumPackage-dev-stable' into dev-stable-tc-scf
|
2023-12-23 09:26:29 +01:00 |
|
Abdallah Ammar
|
6235c2015d
|
added non-sym diag for tc-rpa
|
2023-12-22 20:15:58 +01:00 |
|
|
|
4f296efb66
|
Fixed qp_export_as_tgz
|
2023-12-05 17:19:47 +01:00 |
|
|
|
b25489e14c
|
Fix modifying determinants before mo_label exists
|
2023-11-27 14:25:05 +01:00 |
|
eginer
|
a25c71f881
|
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
|
2023-11-17 14:56:31 +01:00 |
|
eginer
|
6e8b1e5d0c
|
added density matrix nstates on AO basis
|
2023-11-17 14:56:25 +01:00 |
|
|
|
d4d4393956
|
cas_ful -> cas_full
|
2023-11-11 16:13:23 +01:00 |
|
|
|
7690a8d654
|
Fix bug in casscf
|
2023-11-07 11:50:41 +01:00 |
|
|
|
c41737b494
|
Fixing compilation
|
2023-11-07 11:12:10 +01:00 |
|
|
|
22ed2e8baf
|
Fixed configure problem
|
2023-11-07 10:40:56 +01:00 |
|
|
|
b95c8142a5
|
Moved many modules in plugins/local for quicker installation
|
2023-11-07 10:27:34 +01:00 |
|
|
|
8ceb5734aa
|
remove non standard characters
|
2023-10-30 11:43:03 +01:00 |
|
Abdallah Ammar
|
9fc4b6d63b
|
v0 of tc-dRPA
|
2023-10-28 21:53:04 +02:00 |
|
eginer
|
3f38c0a9da
|
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
|
2023-10-25 19:29:20 +02:00 |
|
eginer
|
c895000b45
|
beginning to tests mu(r)
|
2023-10-25 19:29:11 +02:00 |
|
eginer
|
88010afecd
|
added jastrow mu(r) which seems to work
|
2023-10-25 15:11:34 +02:00 |
|
|
|
6b4b7afbe4
|
Merge branch 'macos' into dev-stable
|
2023-10-23 15:30:35 +02:00 |
|
|
|
3fe01fe503
|
Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
|
2023-10-19 17:51:27 +02:00 |
|
|
|
06b8370e42
|
Update irpf90
|
2023-10-19 17:51:17 +02:00 |
|
Abdallah Ammar
|
f437a84adb
|
Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf
|
2023-10-18 23:53:50 +02:00 |
|
Abdallah Ammar
|
1b7463b86b
|
fixed sgn error in jast_deriv
|
2023-10-18 23:53:47 +02:00 |
|
AbdAmmar
|
edecd3487d
|
Merge branch 'dev-stable-tc-scf' into dev-stable
|
2023-10-18 23:53:01 +02:00 |
|
|
|
436e552cf8
|
Merge branch 'dev-stable' of github.com:quantumPackage/qp2 into dev-stable
|
2023-10-18 09:09:49 +02:00 |
|
|
|
7369b1488b
|
Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
|
2023-10-18 09:08:57 +02:00 |
|
|
|
a3db8bb242
|
Fix ezfio save
|
2023-10-18 09:08:37 +02:00 |
|
|
|
50800f41c3
|
Fixing tests
|
2023-10-18 00:13:10 +02:00 |
|
|
|
16565bbda4
|
Fixing tests
|
2023-10-17 23:35:14 +02:00 |
|
|
|
d4d42f2851
|
Fixing tests
|
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
|
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
|
2023-10-15 14:01:49 +02:00 |
|
|
|
4257185f12
|
Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
|
2023-10-13 15:10:55 +02:00 |
|
|
|
a4a799837b
|
Fix natorb with numerical integrals of Jastrow
|
2023-10-13 15:10:51 +02:00 |
|
eginer
|
8a02620908
|
minor modif
|
2023-10-12 16:15:17 +02:00 |
|
eginer
|
a64d02ab42
|
trying to work on natorb
|
2023-10-11 15:45:51 +02:00 |
|
eginer
|
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
|
2023-10-11 10:24:55 +02:00 |
|
|
|
999839b839
|
Fixed reversed order in print of extrapolation
|
2023-10-11 09:42:10 +02:00 |
|
eginer
|
d9b2298d9a
|
improved casscf and added README.rst
|
2023-10-06 15:36:38 +02:00 |
|
eginer
|
1739ec4f4a
|
added some mcscf fock printing
|
2023-10-06 14:50:17 +02:00 |
|
eginer
|
2b62bfc999
|
working on casscf_cipsi
|
2023-10-06 11:28:20 +02:00 |
|
eginer
|
dbd0f16307
|
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
|
2023-10-03 20:04:58 +02:00 |
|
eginer
|
541d7f5ff9
|
added attachment orbitals
|
2023-10-03 20:04:34 +02:00 |
|
|
|
8806aee2bd
|
Update for qmckl-0.5.3
|
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
|
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 |
|
eginer
|
ea952f3b25
|
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
|
2023-09-21 15:25:04 +02:00 |
|
eginer
|
11660aa7ba
|
updated dft_utils_func/on_top_from_ueg.irp.f
|
2023-09-21 15:24:51 +02:00 |
|
|
|
4f78610432
|
Fix locks in openmp
|
2023-09-20 15:16:10 +02:00 |
|
|
|
c44d624ceb
|
Added Jastrow parameters in EZFIO
|
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 |
|
eginer
|
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 |
|
