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
|
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
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
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
|
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
|
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
|
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
|
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 |
|
|
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e3155c292e
|
Merge branch 'dev-stable' of github.com:quantumpackage/qp2 into dev-stable
|
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
|
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
|
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
|
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
|
2023-05-25 12:57:58 +02:00 |
|
eginer
|
4d9cdf9df1
|
added new mu(r) jastrow
|
2023-05-24 11:06:00 +02:00 |
|
eginer
|
fd051ae020
|
some cleaning in slow and no slow tc routines
|
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
|
2023-05-22 11:52:16 +02:00 |
|
AbdAmmar
|
15dcd3d18f
|
Merge pull request #285 from AbdAmmar/dev-stable-tc-scf
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
|
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)
|
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
|
2023-05-15 19:47:35 +02:00 |
|
|
|
5b427641a6
|
Inlined multiply_poly
|
2023-05-15 19:46:06 +02:00 |
|
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|
7381405479
|
Removed collapse in ccsd
|
2023-05-15 19:37:34 +02:00 |
|
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|
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!
|
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
|
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
|
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
|
2023-05-10 15:05:18 +02:00 |
|
|
|
20bed4f44a
|
Fix reversed print of minimum PT2 in extrapolations
|
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
|
2023-05-09 19:38:55 +02:00 |
|
|
|
b4dfe10ef4
|
Merge pull request #274 from Ydrnan/dev-stable-loc-opt
Orbital localization + orbital optimization
|
2023-05-09 19:38:00 +02:00 |
|
Abdallah Ammar
|
79182e3023
|
added use_ipp keyword
|
2023-05-09 15:49:34 +02:00 |
|
Abdallah Ammar
|
b9732d78de
|
IPP astice: OK
|
2023-05-08 23:31:20 +02:00 |
|
Abdallah Ammar
|
6d49750412
|
rotate lr angles separately
|
2023-05-07 18:52:03 +02:00 |
|
Abdallah Ammar
|
f985af0395
|
jast 4 added
|
2023-05-07 15:07:51 +02:00 |
|
Abdallah Ammar
|
402a6e8988
|
added jast_type 0
|
2023-05-07 12:44:59 +02:00 |
|
Abdallah Ammar
|
cde3ea6fc1
|
fixed conf
|
2023-05-06 20:42:39 +02:00 |
|
AbdAmmar
|
17566b8403
|
Merge pull request #13 from QuantumPackage/dev-stable-tc-scf
Dev stable tc scf
|
2023-05-06 20:29:11 +02:00 |
|
AbdAmmar
|
868d5a162b
|
jast 201 added
|
2023-05-06 18:25:06 +02:00 |
|
|
|
d22670ffb8
|
Merge branch 'master' into macos
|
2023-05-05 13:52:47 +02:00 |
|
|
|
b99254fbc5
|
Merge branch 'master' into dev-stable
|
2023-05-05 12:25:52 +02:00 |
|
|
|
c96e7c754e
|
mo_num -> n_core_inact_act_orb in RDMs
|
2023-05-05 12:25:37 +02:00 |
|
|
|
0330ac6ccc
|
4idx transformation with cholesky
|
2023-05-04 15:50:40 +02:00 |
|
|
|
5e26befc1e
|
Merge branch 'master' into dev-stable
|
2023-05-04 11:56:22 +02:00 |
|
|
|
e8782546c1
|
Better fix for pt2_max
|
2023-05-04 11:54:35 +02:00 |
|
|
|
ba2e783e8c
|
Fix pt2_max extra iterations
|
2023-05-04 11:41:58 +02:00 |
|
|
|
bfdfb546bd
|
Fix pt2_max extra iterations
|
2023-05-04 11:41:17 +02:00 |
|
AbdAmmar
|
5eb3b69873
|
mu(r) added
|
2023-05-04 01:42:06 +02:00 |
|
AbdAmmar
|
19ed89754a
|
Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf
|
2023-05-02 21:47:33 +02:00 |
|
AbdAmmar
|
f4aec2957d
|
norm modif in print_tc_wf
|
2023-05-02 21:47:29 +02:00 |
|
Abdallah Ammar
|
4b1d384fb9
|
added Slater-type envelope
|
2023-05-02 19:01:25 +02:00 |
|
eginer
|
24ec7f4847
|
Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf
|
2023-05-02 10:48:09 +02:00 |
|
eginer
|
989affabb8
|
added some testing PT2 TC programs
|
2023-05-02 10:47:56 +02:00 |
|
eginer
|
0405a71572
|
added pt2_tc and pt2_tc_cisd
|
2023-05-01 14:00:04 +02:00 |
|
Abdallah Ammar
|
b9b902caf5
|
Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf
|
2023-05-01 09:17:43 +02:00 |
|
Abdallah Ammar
|
ff1314a94e
|
fixed OpenMP bug in 3e terms
|
2023-05-01 09:17:38 +02:00 |
|
Abdallah Ammar
|
e25436de8d
|
minor modif
|
2023-05-01 09:15:58 +02:00 |
|
|
|
c80ebe27b8
|
Introducing Cholesky-decomposed SCF
|
2023-04-28 11:39:53 +02:00 |
|
AbdAmmar
|
8b67dfbe76
|
fixed bug in tc-env
|
2023-04-28 10:21:58 +02:00 |
|
AbdAmmar
|
ff66fe8d26
|
added OPENMP for all 3e PROVIDERS
|
2023-04-27 18:03:30 +02:00 |
|
AbdAmmar
|
b2e65d010b
|
added OPENMP for 3e terms
|
2023-04-27 16:52:31 +02:00 |
|
AbdAmmar
|
207e52d220
|
fixed bug in TC integrals
|
2023-04-26 08:52:06 +02:00 |
|
eginer
|
d3b76e5957
|
changed h_p to h
|
2023-04-25 15:54:13 +02:00 |
|
|
|
67902d4377
|
Removed print_e_conv: should be replaced by python script
|
2023-04-24 01:36:49 +02:00 |
|
|
|
54a88fe4ca
|
Added JSON to fci_tc_bi
|
2023-04-24 01:32:05 +02:00 |
|
|
|
918839fbf6
|
Added JSON in FCI_TC
|
2023-04-24 01:22:24 +02:00 |
|
|
|
5fb6ed0180
|
Added JSON in FCI
|
2023-04-24 00:50:07 +02:00 |
|
AbdAmmar
|
e1dc8b9ec3
|
added jast 104 & 105
|
2023-04-23 21:14:17 +02:00 |
|
Abdallah Ammar
|
195c7402cf
|
DGEMM added and tested for Be(VDZ)
|
2023-04-21 22:22:25 +02:00 |
|
Abdallah Ammar
|
333d8a551c
|
v0 tc integ numericall with DGEMM
|
2023-04-21 20:50:00 +02:00 |
|
|
|
528bf20e1e
|
Cleaning useless function
|
2023-04-21 18:10:08 +02:00 |
|
|
|
5039bb674d
|
Fixed need for JSON
|
2023-04-21 18:08:54 +02:00 |
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551f664166
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Merge branch 'io' into dev-stable
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2023-04-21 15:45:32 +02:00 |
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a1debf8102
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2023-04-21 15:15:40 +02:00 |
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94662d3da0
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Introduced JSON
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2023-04-21 15:11:50 +02:00 |
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20d057b7d1
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unecessary parameter
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2023-04-21 13:44:51 +02:00 |
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f228b0a3a4
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missing program
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2023-04-21 13:43:49 +02:00 |
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fc24491dbc
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Merge branch 'master' into dev-stable
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2023-04-21 13:09:34 +02:00 |
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b71888f459
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add mo optimization
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2023-04-18 13:56:30 +02:00 |
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d6f7ec60f8
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add mo localization
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2023-04-18 13:22:46 +02:00 |
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c687569bf4
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create utils trust region
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2023-04-18 13:01:25 +02:00 |
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d64dfb3d59
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Python -> Python3
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2023-04-18 12:45:15 +02:00 |
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e920be4587
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python -> python3
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2023-04-18 12:43:31 +02:00 |
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7a6598f6dd
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Fix oom killer on MacOS
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2023-04-18 12:33:27 +02:00 |
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0db547ab4b
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Fix RSS on mac
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2023-04-18 12:22:04 +02:00 |
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b51679b35e
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Fix zcat
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2023-04-18 11:23:20 +02:00 |
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0325e59ebe
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remove old utils_trust_region
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2023-04-18 11:22:04 +02:00 |
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79c9d91d19
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missing script ccsd
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2023-04-18 11:20:36 +02:00 |
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a2b2c9958a
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Fixed huge_tlb flag on mac
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2023-04-18 10:13:44 +02:00 |
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5b6ecfa564
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Improve thread-safety
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2023-04-17 17:03:16 +02:00 |
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44d8672974
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OMP Critial around format_w_error
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2023-04-17 16:24:07 +02:00 |
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Abdallah Ammar
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16a17f021a
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fixed inout problem
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2023-04-16 19:47:00 +02:00 |
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Abdallah Ammar
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e4664975e1
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fixed bug in tc_bi_ortho
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2023-04-15 00:59:22 +02:00 |
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eginer
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3d1c307008
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canged h_p to h
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2023-04-14 10:56:07 +02:00 |
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Abdallah Ammar
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ef34717378
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removed s2 penality
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2023-04-14 02:12:53 +02:00 |
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Abdallah Ammar
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948f839952
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print correctly after diag
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2023-04-13 13:22:04 +02:00 |
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Abdallah Ammar
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b1df3d6d03
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save l/r coef after diag
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2023-04-13 13:03:10 +02:00 |
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AbdAmmar
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31178523fc
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Merge pull request #9 from QuantumPackage/dev-stable-tc-scf
Dev stable tc scf
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2023-04-12 23:13:21 +02:00 |
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eginer
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79a7782681
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Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf
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2023-04-12 22:44:28 +02:00 |
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eginer
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e3aadcf06c
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last update on davidson S2
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2023-04-12 22:44:14 +02:00 |
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AbdAmmar
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ecfcc42320
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Merge pull request #8 from QuantumPackage/dev-stable-tc-scf
Dev stable tc scf
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2023-04-12 21:36:10 +02:00 |
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Emmanuel Giner
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3f91ed0bc7
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Merge branch 'dev-stable' into dev-stable-tc-scf
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2023-04-12 18:50:37 +02:00 |
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eginer
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5cfff229a1
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fixed bug in S2 for TC davidson
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2023-04-12 18:43:44 +02:00 |
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eginer
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accf8c28f6
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added h_p in davidson diagonalization hS2
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2023-04-11 11:24:04 +02:00 |
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AbdAmmar
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1d4df02362
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Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf
Conflicts:
src/tc_bi_ortho/tc_bi_ortho.irp.f
src/tc_bi_ortho/tc_h_eigvectors.irp.f
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2023-04-10 20:49:12 +02:00 |
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AbdAmmar
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16955745f4
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fixed conflict after TC S^2 merge
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2023-04-10 20:41:16 +02:00 |
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eginer
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367abb3d70
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S2 OK in TC
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2023-04-10 19:37:54 +02:00 |
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eginer
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fbe8c4b60f
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working on S2 for TC: davidson with S2 penalty seems to work
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2023-04-10 17:53:09 +02:00 |
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eginer
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042159a134
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added h_p in davidson diagonalization hS2
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2023-04-10 16:50:55 +02:00 |
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AbdAmmar
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d67861342a
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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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2023-04-10 16:17:45 +02:00 |
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AbdAmmar
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709741668e
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bug fixed in print tc integrals
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2023-04-10 16:17:40 +02:00 |
|
eginer
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f4bcf66b9b
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Merge branch 'dev-stable' into dev-stable-tc-scf
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2023-04-10 16:13:04 +02:00 |
|
eginer
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04715abc64
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beginning to work on s2 for TC
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2023-04-10 16:12:32 +02:00 |
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Abdallah Ammar
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2e8ced0eef
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overlap with dgemm
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2023-04-10 16:11:52 +02:00 |
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dee12a7907
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Fix call abort
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2023-04-07 08:03:31 +02:00 |
|
AbdAmmar
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5aed62450e
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print tc energy: OK
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2023-04-05 15:59:38 +02:00 |
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AbdAmmar
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ad893e4df4
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TC-orthog problem: ok
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2023-04-03 14:55:02 +02:00 |
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eginer
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450a80e307
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fixed stupid problem in pt_charges
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2023-04-03 14:32:25 +02:00 |
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AbdAmmar
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8e031bfb46
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tc provide problem solved
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2023-04-01 22:06:32 +02:00 |
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eginer
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504d46f693
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added print_mos
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2023-04-01 18:41:47 +02:00 |
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AbdAmmar
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26da365110
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Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into QuantumPackage-dev-stable-tc-scf
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2023-04-01 13:26:54 +02:00 |
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AbdAmmar
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0b431b5192
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added NEED for dav
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2023-04-01 13:24:48 +02:00 |
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AbdAmmar
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5f174ef833
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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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2023-03-31 10:32:13 +02:00 |
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AbdAmmar
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e076975f90
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few modif in save tc-wf for qmcchem
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2023-03-31 10:32:02 +02:00 |
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eginer
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bcaca2bab1
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Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf
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2023-03-29 15:48:11 +02:00 |
|
eginer
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6d7d7ccfb4
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set the threshold_cycle to 1e-10 by default
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2023-03-29 15:47:59 +02:00 |
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65598f02d3
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Merge branch 'dev-stable' into dev-stable-tc-scf
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2023-03-28 14:36:34 +02:00 |
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7e617bee13
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COLLAPSE
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2023-03-28 13:24:28 +02:00 |
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405614c400
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Merge branch 'dev-stable-tc-scf' of github.com:QuantumPackage/qp2 into dev-stable-tc-scf
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2023-03-28 13:18:22 +02:00 |
|
Abdallah Ammar
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db7384c18e
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few modif for excisted states
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2023-03-28 12:02:28 +02:00 |
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eginer
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436b881580
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added thresh_cycle
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2023-03-28 11:21:19 +02:00 |
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a2f229370b
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Added replace_wf in h_apply
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2023-03-23 15:13:30 +01:00 |
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eginer
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2ef2e8044d
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added sort_wf.irp.f
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2023-03-23 11:24:26 +01:00 |
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eginer
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ba447be2e8
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added sort_wf
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2023-03-23 11:12:02 +01:00 |
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c19f486670
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Added qp_extract_cipsi_data.py
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2023-03-21 17:31:53 +01:00 |
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d3bb04ec8d
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Removed IO READ messages
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2023-03-21 15:41:29 +01:00 |
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e710d26237
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Improve I/O on TC integrals
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2023-03-17 19:23:07 +01:00 |
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eginer
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29230b175d
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added script_fci_tc.sh
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2023-03-17 11:26:51 +01:00 |
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AbdAmmar
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6370d7fce5
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Merge pull request #5 from QuantumPackage/dev-stable-tc-scf
Dev stable tc scf
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2023-03-16 17:19:49 +01:00 |
|
eginer
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db0c198788
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merged with debug-fci-tc
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2023-03-16 14:08:57 +01:00 |
|
eginer
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22fb8c17e2
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fixed the bug of misalignement between coefs and determinants in fci_tc_bi_ortho
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2023-03-16 14:00:21 +01:00 |
|
AbdAmmar
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002371f29c
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save left_part for qmcchem correctly
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2023-03-16 09:01:34 +01:00 |
|
eginer
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d1068047e8
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trying to debug some psi_det_generators stuffs in fci_tc_bi
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2023-03-15 14:33:10 +01:00 |
|
eginer
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4e35f9dbf6
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does not work
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2023-03-15 11:55:03 +01:00 |
|
Abdallah Ammar
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e2162d282d
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non_sym dress: comb
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2023-03-15 10:23:48 +01:00 |
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eginer
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a284f6f9d8
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removed STUPID DAMN BUG in ordering of psi_selectors for TC
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2023-03-14 23:49:38 +01:00 |
|
AbdAmmar
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bea45d618f
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Merge pull request #265 from AbdAmmar/dev-stable-tc-scf
Dev stable tc scf
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2023-03-14 21:27:45 +01:00 |
|
Abdallah Ammar
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859f8653de
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tc_scf added var_tc option
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2023-03-14 21:18:19 +01:00 |
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bbaae4f8f5
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Merge pull request #263 from Ydrnan/dev-stable-cc
utils_cc, ccsd, ccsd(t) + tests
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2023-03-13 15:26:00 +01:00 |
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fadbddc869
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add ccsd
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2023-03-13 14:08:32 +01:00 |
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f0d9b37678
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provider open shell
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2023-03-13 14:03:54 +01:00 |
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9495d490ba
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fix test cisd
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2023-03-13 10:25:39 +01:00 |
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0682ee18ab
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utils cc
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2023-03-13 09:38:35 +01:00 |
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46d0a7388b
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clean
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2023-03-11 23:40:52 +01:00 |
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0b728d62e7
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update doc
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2023-03-11 23:29:02 +01:00 |
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86974ea2d4
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molecular properties in cipsi
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2023-03-11 22:36:20 +01:00 |
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b16a6c7d53
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add molecular properties
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2023-03-11 22:31:57 +01:00 |
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8f8001fd09
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add some conversions factors
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2023-03-11 22:12:48 +01:00 |
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6b3487aa0a
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typo
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2023-03-10 20:19:17 +01:00 |
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457af47323
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add one body transition density matrix
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2023-03-10 20:15:29 +01:00 |
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f5dc20a29f
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tests cisd w frozen core
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2023-03-10 17:46:30 +01:00 |
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1c5db564b2
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cisd conversion Ha eV, (Q) if n_elec >= 4
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2023-03-10 17:34:57 +01:00 |
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Abdallah Ammar
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3c161384cc
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cos x GTOs integ added
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2023-03-04 17:49:48 +01:00 |
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Abdallah Ammar
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4a23b63a42
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Merge branch 'dev-stable' into dev-stable-tc-scf
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2023-03-04 14:33:43 +01:00 |
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Abdallah Ammar
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e436e22f2a
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remove Gauss_Prod when expo = 0
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2023-03-04 14:28:29 +01:00 |
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eginer
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3a6a514186
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Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf
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2023-03-04 13:18:36 +01:00 |
|
Emmanuel Giner
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c1b2f8c232
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Merge pull request #253 from QuantumPackage/dev-stable-rdm
modified the factor two in rdm
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2023-03-04 13:07:58 +01:00 |
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eginer
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46dfb551a8
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modified the factor two in rdm
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2023-03-04 13:07:12 +01:00 |
|
Abdallah Ammar
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dac3215a65
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tc_scf v1 of combin
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2023-03-04 02:43:33 +01:00 |
|
Abdallah Ammar
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6e7ca02ed1
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bi_ort_ints: combined
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2023-03-04 02:31:04 +01:00 |
|
Abdallah Ammar
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ec082f641b
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tc_keywords: combined
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2023-03-04 02:24:16 +01:00 |
|
Abdallah Ammar
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5b58b062d9
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non_h_ints_mu: combined
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2023-03-04 02:19:15 +01:00 |
|
Abdallah Ammar
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10b461f5a2
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tc_scf: combined
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2023-03-04 02:10:45 +01:00 |
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67e1477af8
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Merge pull request #252 from QuantumPackage/dev-stable-rdm
Only one convention for TWO-rDM and all factors updated for basis_correction
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2023-02-27 22:55:44 +01:00 |
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eginer
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b51d72d5b9
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changed the factor 2 in basis_correction and mu_of_r in order to adapt to new normalization factor
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2023-02-27 19:00:17 +01:00 |
|
eginer
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8515fcf93f
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updated DOC for correct normalization of two-rdms
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2023-02-27 17:48:42 +01:00 |
|
eginer
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c95f1ee0ac
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changed all two-rdm with the normalization convtion to N(N-1) and not N(N-1)/2
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2023-02-27 17:42:44 +01:00 |
|
eginer
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fd63ab1355
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state_av_full_occ_2_rdm_aa_mo work
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2023-02-27 17:33:43 +01:00 |
|
eginer
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3ba5d3b540
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factor two introduced in non active only non state average two-rdm, it works with example.irp.f
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2023-02-27 15:45:09 +01:00 |
|
eginer
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fe27080069
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beginning to introduce a factor 2 in two-rdm
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2023-02-27 15:27:39 +01:00 |
|
eginer
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b2e43b7995
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minor changes in documentations of mo_bi_orth_bipole
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2023-02-27 11:44:35 +01:00 |
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2b57c07282
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more efficient restore symmetry
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2023-02-25 01:37:41 +01:00 |
|
eginer
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274e903d3c
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added spin density
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2023-02-24 21:38:09 +01:00 |
|
eginer
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4f071a59fb
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added tc_spin_density
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2023-02-24 21:25:36 +01:00 |
|
eginer
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ef3a52f54d
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added write_pt_charges.py
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2023-02-23 16:38:40 +01:00 |
|
eginer
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656709b7c1
|
added tc spin density
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2023-02-23 16:12:00 +01:00 |
|
eginer
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5aab702257
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removed stupid print in dft_utils_in_r/dm_in_r.irp.f
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2023-02-21 18:20:15 +01:00 |
|
eginer
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e68c2cbf4b
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2023-02-19 10:51:22 +01:00 |
|
eginer
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342a337b46
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added the nuclear repulsion in src/tc_bi_ortho/slater_tc_opt_diag.irp.f
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2023-02-19 10:51:07 +01:00 |
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43704f8fc7
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Accelerated 4idx transformation
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2023-02-16 18:34:47 +01:00 |
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edb1b43563
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Updated PT2
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2023-02-16 14:15:15 +01:00 |
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8429ff9f76
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Fix sort
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2023-02-16 11:00:25 +01:00 |
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fc84142b5d
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Fix binom with .99999 and introduce function for 2x2 diag
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2023-02-16 10:47:20 +01:00 |
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80346a781d
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Conversion factors
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2023-02-16 10:46:16 +01:00 |
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9a429e35c8
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Sorting with C stdlib
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2023-02-16 10:45:53 +01:00 |
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af120b30c5
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2023-02-16 10:11:10 +01:00 |
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9755fb812c
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Merge branch 'master' into dev-stable
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2023-02-15 16:42:51 +01:00 |
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e12f13598a
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Fixed HCore guess with spherical MOs
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2023-02-15 16:26:33 +01:00 |
|
eginer
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69f014bc9c
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added nuclear repulsion in the diagonal TC matrix element bi_ortho
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2023-02-14 23:45:15 +01:00 |
|
eginer
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8817145e27
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minor modifs
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2023-02-13 20:12:33 +01:00 |
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d84092a29d
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Added utils_trust_region directory
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2023-02-08 16:45:04 +01:00 |
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f947412a16
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Minor changes
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2023-02-08 16:41:35 +01:00 |
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0e576f519e
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2023-02-08 16:33:52 +01:00 |
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81ca29427a
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Merge pull request #245 from QuantumPackage/dev-stable-tc-scf
Dev stable tc scf
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2023-02-08 16:33:30 +01:00 |
|
eginer
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dc4d794261
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Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf
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2023-02-08 15:12:21 +01:00 |
|
eginer
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a4544e229a
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Removed useless non biorthonormal three-body integrals
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2023-02-08 15:06:38 +01:00 |
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f2724461cd
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Update print in PT2
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2023-02-08 14:44:49 +01:00 |
|
eginer
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e3fa3b717e
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changed names in ezfio functions in ortho_three_e_ints
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2023-02-08 14:37:25 +01:00 |
|
eginer
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601c27ccd4
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changed names in ezfio functions in ortho_three_e_ints
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2023-02-08 14:08:49 +01:00 |
|
eginer
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261ff40044
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added test in fci_tc_bi_ortho
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2023-02-08 14:02:00 +01:00 |
|
eginer
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26bdbf7193
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modified cipsi_tc_bi_ortho/selection.irp.f
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2023-02-08 10:55:03 +01:00 |
|
eginer
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b258a2f154
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added fci_tc and cipsi_tc_bi_ortho
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2023-02-07 17:28:11 +01:00 |
|
eginer
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80b66dee79
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added
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2023-02-07 17:24:09 +01:00 |
|
eginer
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5bd19df0bc
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added tc_bi_ortho
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2023-02-07 17:07:49 +01:00 |
|
eginer
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00081668f2
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renamed three_body_ints in ortho_three_e_ints
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2023-02-07 16:50:54 +01:00 |
|
eginer
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cc16cea1b0
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cleaning in tc_scf
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2023-02-07 16:45:10 +01:00 |
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Emmanuel Giner
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2e82f6277c
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Merge pull request #243 from QuantumPackage/dev-stable-pt-charges
Dev stable pt charges
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2023-02-07 13:53:38 +01:00 |
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Emmanuel Giner
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dd7f6ad0d3
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Merge pull request #242 from QuantumPackage/dev-stable-tc-scf
Dev stable tc scf
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2023-02-07 13:46:48 +01:00 |
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eginer
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d6ed501c91
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added a proper test for tc_scf
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2023-02-07 13:43:37 +01:00 |
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eginer
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2ec8b1f34c
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added missing bi_ort_ints
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2023-02-07 13:27:19 +01:00 |
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eginer
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c341718982
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fixed the 10.hf.bats
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2023-02-07 13:23:00 +01:00 |
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eginer
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cf0c8e75ae
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added point charges test
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2023-02-07 13:13:14 +01:00 |
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eginer
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766fabf1d2
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point charges work
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2023-02-07 12:50:33 +01:00 |
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eginer
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a4bb488d64
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tc_scf compiles and gives good energy for Ne. Added a test in test_Ne.sh
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2023-02-06 19:26:58 +01:00 |
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eginer
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ca4cdf56d5
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added non_hermit_dav
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2023-02-06 19:03:22 +01:00 |
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eginer
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3a68b36515
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added three_body_ints
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2023-02-06 19:02:19 +01:00 |
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eginer
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4472a6d9be
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non_h_ints compiles
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2023-02-06 19:00:35 +01:00 |
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eginer
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17d8197a67
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added ao_many_one_e_ints/ bi_ortho_mos/
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2023-02-06 18:17:56 +01:00 |
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6a25c3edc9
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Update zmq module with fortran preprocessor
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2023-02-06 18:02:11 +01:00 |
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5f99e463c7
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gitignore
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2023-02-06 18:00:29 +01:00 |
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