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
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2023-08-16 18:10:00 +02:00
eginer
5dc4fb2928
naive two rdm in tc works for He in cisd and bi ortho orbitals
2023-08-16 14:06:29 +02:00
eginer
a15055e964
optimization of one-body TC-CASSCF gradients
2023-08-10 17:26:33 +02:00
eginer
cc20c97eda
all the one-body gradients are correct for TC-CASSCF
2023-08-10 17:07:40 +02:00
eginer
ee2c470054
clarified the TC-CASSCF gradients
2023-08-10 15:58:31 +02:00
eginer
1a2632c280
added condition in lccsd
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2023-08-09 16:59:47 +02:00
eginer
0440def363
added lccsd
2023-08-09 16:23:09 +02:00
eginer
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
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
cc7b97c09b
Cleaning in C
continuous-integration/drone/push Build is failing
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
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
continuous-integration/drone/push Build is failing
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
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
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
...
continuous-integration/drone/push Build is failing
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
e83a1f962e
Cholesky flag in CCSD
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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
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
Abdallah Ammar
5a5071f248
fixed bug in nucl_aos
2023-06-22 18:26:52 +02:00
6881a65994
Fix possible float_of_string: 0.160099927795302-102 error
2023-06-22 13:34:36 +02:00
eginer
c3d257c7ac
added routines to rotate orbitals without touching core orbitals
2023-06-22 11:58:32 +02:00
AbdAmmar
45f7d69e70
Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf
2023-06-21 10:44:45 +02:00
AbdAmmar
466741259e
minor modif in non-sym Dav
2023-06-21 10:44:37 +02:00
AbdAmmar
fca309a5b2
Merge pull request #19 from QuantumPackage/dev-stable
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Dev stable
2023-06-20 20:16:16 +02:00
a7cd7ef28e
Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
2023-06-20 09:50:18 +02:00
Abdallah Ammar
8c2f6c9485
minor modif
2023-06-19 23:57:39 +02:00
Abdallah Ammar
2ef05d01c9
j1b_type 4/104 modif
2023-06-19 23:39:53 +02:00
eginer
1e0e06d9cd
fixed bug in bi_ort_ints/three_body_ijmk.irp.f: deallocate(tmp1) is wrong
2023-06-19 15:26:14 +02:00
eginer
b2e44beb3e
added casscf_cipsi
2023-06-18 21:42:40 +02:00
eginer
55fed4b487
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
2023-06-18 20:29:21 +02:00
eginer
71f6163c40
added some comments for normal ordering old
2023-06-18 20:28:48 +02:00
88f168724e
fix binary search (T)
2023-06-15 14:46:17 +02:00
57955fc6bd
Merge branch 'master' into dev-stable
continuous-integration/drone/push Build is failing
2023-06-15 13:31:25 +02:00
09c2b420c9
Merge branch 'dev-stable-tc-scf' into dev-stable
2023-06-15 09:24:48 +02:00
2a85050af1
Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
2023-06-13 16:01:47 +02:00
a4834d0ace
Allow merge with master
2023-06-13 16:01:05 +02:00
a56644a808
remove old stuffs
2023-06-13 14:24:39 +02:00
2f246780eb
fix bug in get_excitation_general
2023-06-13 14:05:13 +02:00
4d9e28438c
Improved I/O in CCSD
continuous-integration/drone/push Build is failing
2023-06-12 14:05:36 +02:00
eginer
bb23d6a5b5
Fixed the pt_charges bug:
...
+ added the pt_charges integrals to the usual v_ne
+ added only the nuclei_pt_charge interaction to the usual nuclear_repulsion (and not the pt_charge_pt_charge interaction)
2023-06-12 13:36:01 +02:00
2f6c7e4ba0
Update test in FCI
continuous-integration/drone/push Build is failing
2023-06-11 12:19:39 +02:00
Abdallah Ammar
373c463033
Normal Ordering: Enhanced //
2023-06-10 18:09:20 +02:00
Abdallah Ammar
93adc8d6c1
no aaa //
2023-06-10 11:57:28 +02:00
caa11f20ea
Fixed singles when no beta exc
continuous-integration/drone/push Build is failing
2023-06-10 11:56:07 +02:00
Abdallah Ammar
92a72a0968
no aab //
2023-06-10 11:38:41 +02:00
Abdallah Ammar
d9921922fc
NO aba // ok
2023-06-10 11:24:06 +02:00
Abdallah Ammar
6e31ca280d
// in Norm_Ord
2023-06-10 10:42:32 +02:00
Abdallah Ammar
ba65e67216
4-idx tensors seems to be correct
2023-06-09 22:05:55 +02:00
Abdallah Ammar
22e1dcd1c4
4-idx tensors: DGEMM with tmp(N3) added
2023-06-09 21:32:13 +02:00
87f7ec0456
Merge branch 'dev-stable' into dev-stable-tc-scf
2023-06-08 17:36:06 +02:00
Abdallah Ammar
ee06ddf85e
free two (3xN_gridxMOxMO) tables in TC-CIPSI
2023-06-08 15:59:14 +02:00
Abdallah Ammar
374a88bc62
normal ordering with DGEMM: OK
2023-06-08 15:51:52 +02:00
4b9b2a2560
update ROHF F matrix with gamess parametrization
2023-06-08 10:49:06 +02:00
Abdallah Ammar
aafca191f1
normal ordering: aaa-DGEMM OK
2023-06-05 20:59:34 +02:00
Abdallah Ammar
b0da0ac04d
normal ordering: aab-DGEMM OK
2023-06-05 16:08:46 +02:00
Abdallah Ammar
3a5dd05d7e
NO: working on AAB contractions
2023-06-05 15:13:18 +02:00
Abdallah Ammar
4712836349
normal ordering: aba-DGEMM OK
2023-06-05 11:17:08 +02:00
Abdallah Ammar
34ea28d462
Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf
2023-06-05 01:34:02 +02:00
Abdallah Ammar
b48e6b269d
start optim normal ordering
2023-06-05 01:33:55 +02:00
b03709020d
5idx arrays need O(N3) temp arrays
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2023-06-04 16:45:38 +02:00
Abdallah Ammar
b984d7a1f4
minor modif
2023-06-04 15:27:07 +02:00
Emmanuel Giner
592a60b94b
Merge pull request #289 from QuantumPackage/dev-stable
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continuous-integration/drone/push Build is failing
Improve 5idx
2023-06-04 13:12:47 +02:00
Abdallah Ammar
501b9d6487
minor modifs
2023-06-04 09:58:29 +02:00
Abdallah Ammar
a791a28523
working on memory footprint
2023-06-04 09:19:34 +02:00
Abdallah Ammar
072bea8041
Improve 4idx
2023-06-03 22:12:30 +02:00
Abdallah Ammar
381c98c3ca
Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf
2023-06-02 20:55:54 +02:00
Abdallah Ammar
cab3b12b9b
minor modif in names
2023-06-02 20:55:51 +02:00
AbdAmmar
9500fb03a9
Merge pull request #18 from QuantumPackage/dev-stable
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Improve 5idx
2023-06-02 20:50:44 +02:00
Abdallah Ammar
82b2d8bd98
avoid long name in cosgtos
2023-06-02 20:48:23 +02:00
4cc8dae420
Improve 5idx
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2023-06-02 20:32:31 +02:00
Abdallah Ammar
6a7c33aa39
Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf
...
Conflicts:
src/tc_bi_ortho/tc_utils.irp.f
2023-06-02 20:31:34 +02:00
AbdAmmar
bf1ee8f8fa
Merge branch 'dev-stable-tc-scf' into dev-stable-tc-scf
continuous-integration/drone/push Build is failing
2023-06-02 20:28:12 +02:00
Abdallah Ammar
c1aa154b45
Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf
2023-06-02 20:19:31 +02:00
Abdallah Ammar
107cc3f2fb
fixed bug in TC-VAR
2023-06-02 20:19:25 +02:00
Abdallah Ammar
6d01eb42ca
print mem details
2023-06-02 20:16:39 +02:00
81b7751b00
Fix bug in number of args
2023-06-02 16:10:04 +02:00
896ac96e7e
Reduced memory in 5idx
2023-06-02 11:40:21 +02:00
b2c005eccb
Finished optimizing 5idx
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2023-06-02 11:08:30 +02:00
00bd8e2fcc
Optimized cyclic 5idx
2023-06-02 10:55:51 +02:00
c4612318ae
Optimized direct 5idx
2023-06-02 09:11:32 +02:00
fb5300a8e5
Preparing for optimization of 5idx in TC
2023-06-02 08:51:04 +02:00
17222fe64b
Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
continuous-integration/drone/push Build is failing
2023-06-02 00:33:50 +02:00
b9c1833896
Optimized three_e_5_idx_exch12_bi_ort
2023-06-02 00:33:37 +02:00
6971bf186c
Accelerated multiply_poly
2023-06-01 21:42:02 +02:00
Abdallah Ammar
5ab6a1d7fb
few modifs
2023-06-01 19:59:25 +02:00
e3155c292e
Merge branch 'dev-stable' of github.com:quantumpackage/qp2 into dev-stable
continuous-integration/drone/push Build is failing
2023-06-01 17:50:34 +02:00
d05e4ed0b3
Fix ao_basis/use_cosgtos not found in EZFIO file
2023-06-01 17:47:00 +02:00
d35bb9184b
Merge branch 'dev-stable' of github.com:quantumpackage/qp2 into dev-stable
2023-06-01 17:28:20 +02:00
77186e0560
Cleaned cosgtos
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2023-06-01 11:11:29 +02:00
00be089323
Removed duplicate provider in cosgto
2023-06-01 09:56:06 +02:00
eginer
87090d7397
fixed nuclear repulsion in fci_tc_bi_ortho
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2023-05-31 18:11:54 +02:00
Emmanuel Giner
518001ebbd
Merge branch 'dev-stable-tc-scf' into dev-stable
2023-05-31 17:49:34 +02:00
ff5d62f840
Fix normalization factor in trexio
2023-05-31 11:01:51 +02:00
f0ad63966a
Fixes for numerical orbitals in qp_import
continuous-integration/drone/push Build is failing
2023-05-30 22:08:40 +02:00
Abdallah Ammar
061b26767b
Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf
...
Conflicts:
src/tc_bi_ortho/normal_ordered.irp.f
2023-05-27 22:35:56 +02:00
Abdallah Ammar
b8bfab1d7c
start working on NO
2023-05-27 22:34:40 +02:00
d2494ac323
Merge branch 'dev-stable' of github.com:quantumpackage/qp2 into dev-stable
...
Conflicts:
src/ao_two_e_ints/cholesky.irp.f
src/mo_two_e_ints/cholesky.irp.f
2023-05-26 11:49:51 +02:00
f2ca86ef60
Improved cholesky
2023-05-26 11:48:08 +02:00
Abdallah Ammar
86b4845412
IO TC normal ordering added
2023-05-26 08:10:18 +02:00
eginer
7e5f1ffc0c
added plot_mu_of_r.irp.f
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2023-05-25 12:57:58 +02:00
eginer
4d9cdf9df1
added new mu(r) jastrow
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2023-05-24 11:06:00 +02:00
eginer
fd051ae020
some cleaning in slow and no slow tc routines
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2023-05-22 18:39:48 +02:00
eginer
daf8b1c3dc
renaming the routines in tc slater rules in _slow when they are naively built
2023-05-22 18:17:17 +02:00
eginer
1d5ff0df66
added the possibility to select 3idx, 4-idx and 5idx
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2023-05-22 11:52:16 +02:00
AbdAmmar
15dcd3d18f
Merge pull request #285 from AbdAmmar/dev-stable-tc-scf
...
continuous-integration/drone/push Build is failing
Dev stable tc scf
2023-05-19 11:37:55 +02:00
eginer
5240c6e1cb
added comments in normal_ordered.irp.
2023-05-19 11:33:39 +02:00
AbdAmmar
e3d8e28e23
TC-SCF: no rotations for good angles
2023-05-18 20:57:55 +02:00
5817bbf573
Reduced memory in CCSD
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2023-05-17 17:50:35 +02:00
a8948d0916
cholesky in big_array
2023-05-17 16:55:29 +02:00
46cbd80b95
Accelerated Cholesky
2023-05-17 10:44:32 +02:00
Abdallah Ammar
ae227aac33
todo: multiply F_TC by 0.5
2023-05-17 01:21:22 +02:00
ee790fa1d8
Formatted output in (T)
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2023-05-16 19:58:40 +02:00
de07f73ed9
Semi-stochastic (T) OK
2023-05-16 18:49:17 +02:00
e3c0df574e
Implementing stochastic (T)
2023-05-16 01:40:40 +02:00
adbc61a218
Merge lpqsv26:qp2 into dev-stable
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2023-05-15 19:47:35 +02:00
5b427641a6
Inlined multiply_poly
2023-05-15 19:46:06 +02:00
7381405479
Removed collapse in ccsd
2023-05-15 19:37:34 +02:00
873d978348
Less multiplications in (T)
2023-05-15 13:06:06 +02:00
Abdallah Ammar
c9f579483a
added Gill grid
2023-05-15 00:31:28 +02:00
2e54537f15
v3 of (T) is fast!
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2023-05-14 02:41:34 +02:00
d4ba229e6f
Symmetries in (T)
2023-05-14 02:21:25 +02:00
cad1da1768
All permutations in ccsd_t_space_orb_abc.irp.f
2023-05-13 23:29:58 +02:00
c18bea7e81
Merged 4 calls
2023-05-13 22:23:08 +02:00
2ff4e61c9e
Better parallelism in (T)
2023-05-13 21:55:00 +02:00
Abdallah Ammar
19f2ede59c
check TC energy after rotations
2023-05-13 21:43:01 +02:00
1c0141d9a2
Full dgemm in ccsd_t_space_orb_abc.irp.f
2023-05-13 21:25:49 +02:00
ca5857ac36
Added dgemm in ccsd_t_space_orb_abc.irp.f
2023-05-13 15:34:16 +02:00
6289508c1e
Swapped indices in CCSD(T)
2023-05-13 13:54:24 +02:00
Abdallah Ammar
8cefe6eb44
save tc coef
2023-05-13 12:18:36 +02:00
Abdallah Ammar
a45fe53a9c
compilation on lcpq is fine
2023-05-13 09:15:34 +02:00
b8804f058a
Moved qp_import_trexio.py
2023-05-12 21:38:01 +02:00
Abdallah Ammar
db3826558c
Merge branch 'dev-stable' of https://github.com/AbdAmmar/qp2 into dev-stable
2023-05-12 20:00:32 +02:00
AbdAmmar
643375f0e4
Merge branch 'QuantumPackage:dev-stable' into dev-stable
2023-05-12 19:59:21 +02:00
6d1cf74e09
Added NEED in trexio
continuous-integration/drone/push Build is failing
2023-05-12 19:58:15 +02:00
Abdallah Ammar
30649c50af
Merge branch 'dev-stable' of https://github.com/AbdAmmar/qp2 into dev-stable
...
Conflicts:
scripts/qp_extract_cipsi_data.py
2023-05-12 19:51:04 +02:00
AbdAmmar
22228b868f
Merge branch 'QuantumPackage:dev-stable' into dev-stable
2023-05-12 19:48:35 +02:00
69a76c6dba
Added W_abc routines for (T)
2023-05-12 19:17:20 +02:00
0fa576f909
Accelerated (T)
2023-05-12 17:54:11 +02:00
a2627e7925
Introduced TREXIO in QP
2023-05-12 16:04:45 +02:00
4959882293
Added TREXIO module
2023-05-11 22:48:48 +02:00
01b70ffb17
Removed penalty method from TCSCF: problem with normal ordering
2023-05-11 22:45:18 +02:00
eginer
2c1812e5ca
fixed extrpolation energy in fci_tc_bi
continuous-integration/drone/push Build is failing
2023-05-11 10:42:12 +02:00
Abdallah Ammar
367e1a2d5a
fixed bug in -s-Gauss List_b3 for molec
2023-05-10 22:37:13 +02:00
46e3faed3c
allow no basis set
continuous-integration/drone/push Build was killed
2023-05-10 15:05:18 +02:00
20bed4f44a
Fix reversed print of minimum PT2 in extrapolations
continuous-integration/drone/push Build is failing
2023-05-10 12:22:56 +02:00
0272c6489a
Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
2023-05-10 10:12:18 +02:00
34aa4f440f
Merge branch 'master' into io
continuous-integration/drone/push Build is failing
2023-05-09 19:38:55 +02:00
b4dfe10ef4
Merge pull request #274 from Ydrnan/dev-stable-loc-opt
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continuous-integration/drone/push Build is failing
Orbital localization + orbital optimization
2023-05-09 19:38:00 +02:00
