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
continuous-integration/drone/push Build is failing
|
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
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
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
continuous-integration/drone/push Build is failing
|
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
continuous-integration/drone/push Build is failing
|
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
continuous-integration/drone/push Build is failing
|
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
continuous-integration/drone/push Build is failing
|
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
continuous-integration/drone/push Build is failing
|
2023-05-25 12:57:58 +02:00 |
|
eginer
|
4d9cdf9df1
|
added new mu(r) jastrow
continuous-integration/drone/push Build is failing
|
2023-05-24 11:06:00 +02:00 |
|
eginer
|
fd051ae020
|
some cleaning in slow and no slow tc routines
continuous-integration/drone/push Build is failing
|
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
continuous-integration/drone/push Build is failing
|
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
continuous-integration/drone/push Build is failing
|
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)
continuous-integration/drone/push Build is failing
|
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
continuous-integration/drone/push Build is failing
|
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!
continuous-integration/drone/push Build is failing
|
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
continuous-integration/drone/push Build is failing
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
continuous-integration/drone/push Build was killed
|
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
continuous-integration/drone/push Build is failing
|
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
continuous-integration/drone/push Build is failing
|
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
continuous-integration/drone/push Build is failing
|
2023-04-25 15:54:13 +02:00 |
|
|
|
67902d4377
|
Removed print_e_conv: should be replaced by python script
continuous-integration/drone/push Build is failing
|
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
continuous-integration/drone/push Build was killed
|
2023-04-21 18:10:08 +02:00 |
|
|
|
5039bb674d
|
Fixed need for JSON
|
2023-04-21 18:08:54 +02:00 |
|
|
|
551f664166
|
Merge branch 'io' into dev-stable
|
2023-04-21 15:45:32 +02:00 |
|
|
|
a1debf8102
|
Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
|
2023-04-21 15:15:40 +02:00 |
|
|
|
94662d3da0
|
Introduced JSON
|
2023-04-21 15:11:50 +02:00 |
|
|
|
20d057b7d1
|
unecessary parameter
|
2023-04-21 13:44:51 +02:00 |
|
|
|
f228b0a3a4
|
missing program
|
2023-04-21 13:43:49 +02:00 |
|
|
|
fc24491dbc
|
Merge branch 'master' into dev-stable
|
2023-04-21 13:09:34 +02:00 |
|
|
|
b71888f459
|
add mo optimization
|
2023-04-18 13:56:30 +02:00 |
|
|
|
d6f7ec60f8
|
add mo localization
|
2023-04-18 13:22:46 +02:00 |
|
|
|
c687569bf4
|
create utils trust region
|
2023-04-18 13:01:25 +02:00 |
|
|
|
d64dfb3d59
|
Python -> Python3
|
2023-04-18 12:45:15 +02:00 |
|
|
|
e920be4587
|
python -> python3
|
2023-04-18 12:43:31 +02:00 |
|
|
|
7a6598f6dd
|
Fix oom killer on MacOS
|
2023-04-18 12:33:27 +02:00 |
|
|
|
0db547ab4b
|
Fix RSS on mac
|
2023-04-18 12:22:04 +02:00 |
|
|
|
b51679b35e
|
Fix zcat
|
2023-04-18 11:23:20 +02:00 |
|
|
|
0325e59ebe
|
remove old utils_trust_region
|
2023-04-18 11:22:04 +02:00 |
|
|
|
79c9d91d19
|
missing script ccsd
|
2023-04-18 11:20:36 +02:00 |
|
|
|
a2b2c9958a
|
Fixed huge_tlb flag on mac
|
2023-04-18 10:13:44 +02:00 |
|
|
|
5b6ecfa564
|
Improve thread-safety
continuous-integration/drone/push Build was killed
|
2023-04-17 17:03:16 +02:00 |
|
|
|
44d8672974
|
OMP Critial around format_w_error
continuous-integration/drone/push Build was killed
|
2023-04-17 16:24:07 +02:00 |
|
Abdallah Ammar
|
16a17f021a
|
fixed inout problem
|
2023-04-16 19:47:00 +02:00 |
|
Abdallah Ammar
|
e4664975e1
|
fixed bug in tc_bi_ortho
|
2023-04-15 00:59:22 +02:00 |
|
eginer
|
3d1c307008
|
canged h_p to h
continuous-integration/drone/push Build is failing
|
2023-04-14 10:56:07 +02:00 |
|
Abdallah Ammar
|
ef34717378
|
removed s2 penality
|
2023-04-14 02:12:53 +02:00 |
|
Abdallah Ammar
|
948f839952
|
print correctly after diag
|
2023-04-13 13:22:04 +02:00 |
|
Abdallah Ammar
|
b1df3d6d03
|
save l/r coef after diag
|
2023-04-13 13:03:10 +02:00 |
|
AbdAmmar
|
31178523fc
|
Merge pull request #9 from QuantumPackage/dev-stable-tc-scf
Dev stable tc scf
|
2023-04-12 23:13:21 +02:00 |
|
eginer
|
79a7782681
|
Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf
continuous-integration/drone/push Build was killed
|
2023-04-12 22:44:28 +02:00 |
|
eginer
|
e3aadcf06c
|
last update on davidson S2
|
2023-04-12 22:44:14 +02:00 |
|
AbdAmmar
|
ecfcc42320
|
Merge pull request #8 from QuantumPackage/dev-stable-tc-scf
Dev stable tc scf
|
2023-04-12 21:36:10 +02:00 |
|
Emmanuel Giner
|
3f91ed0bc7
|
Merge branch 'dev-stable' into dev-stable-tc-scf
|
2023-04-12 18:50:37 +02:00 |
|
eginer
|
5cfff229a1
|
fixed bug in S2 for TC davidson
|
2023-04-12 18:43:44 +02:00 |
|
eginer
|
accf8c28f6
|
added h_p in davidson diagonalization hS2
continuous-integration/drone/push Build is failing
|
2023-04-11 11:24:04 +02:00 |
|
AbdAmmar
|
1d4df02362
|
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
|
2023-04-10 20:49:12 +02:00 |
|
AbdAmmar
|
16955745f4
|
fixed conflict after TC S^2 merge
|
2023-04-10 20:41:16 +02:00 |
|
eginer
|
367abb3d70
|
S2 OK in TC
continuous-integration/drone/push Build was killed
|
2023-04-10 19:37:54 +02:00 |
|
eginer
|
fbe8c4b60f
|
working on S2 for TC: davidson with S2 penalty seems to work
|
2023-04-10 17:53:09 +02:00 |
|
eginer
|
042159a134
|
added h_p in davidson diagonalization hS2
|
2023-04-10 16:50:55 +02:00 |
|
AbdAmmar
|
d67861342a
|
Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf
|
2023-04-10 16:17:45 +02:00 |
|
AbdAmmar
|
709741668e
|
bug fixed in print tc integrals
|
2023-04-10 16:17:40 +02:00 |
|
eginer
|
f4bcf66b9b
|
Merge branch 'dev-stable' into dev-stable-tc-scf
|
2023-04-10 16:13:04 +02:00 |
|
eginer
|
04715abc64
|
beginning to work on s2 for TC
|
2023-04-10 16:12:32 +02:00 |
|
Abdallah Ammar
|
2e8ced0eef
|
overlap with dgemm
|
2023-04-10 16:11:52 +02:00 |
|
|
|
dee12a7907
|
Fix call abort
continuous-integration/drone/push Build was killed
|
2023-04-07 08:03:31 +02:00 |
|
AbdAmmar
|
5aed62450e
|
print tc energy: OK
|
2023-04-05 15:59:38 +02:00 |
|
AbdAmmar
|
ad893e4df4
|
TC-orthog problem: ok
|
2023-04-03 14:55:02 +02:00 |
|
eginer
|
450a80e307
|
fixed stupid problem in pt_charges
continuous-integration/drone/push Build is failing
|
2023-04-03 14:32:25 +02:00 |
|
AbdAmmar
|
8e031bfb46
|
tc provide problem solved
|
2023-04-01 22:06:32 +02:00 |
|
eginer
|
504d46f693
|
added print_mos
continuous-integration/drone/push Build is failing
|
2023-04-01 18:41:47 +02:00 |
|
AbdAmmar
|
26da365110
|
Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into QuantumPackage-dev-stable-tc-scf
|
2023-04-01 13:26:54 +02:00 |
|
AbdAmmar
|
0b431b5192
|
added NEED for dav
|
2023-04-01 13:24:48 +02:00 |
|
AbdAmmar
|
5f174ef833
|
Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf
|
2023-03-31 10:32:13 +02:00 |
|
AbdAmmar
|
e076975f90
|
few modif in save tc-wf for qmcchem
|
2023-03-31 10:32:02 +02:00 |
|
eginer
|
bcaca2bab1
|
Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf
continuous-integration/drone/push Build was killed
|
2023-03-29 15:48:11 +02:00 |
|
eginer
|
6d7d7ccfb4
|
set the threshold_cycle to 1e-10 by default
|
2023-03-29 15:47:59 +02:00 |
|
|
|
65598f02d3
|
Merge branch 'dev-stable' into dev-stable-tc-scf
continuous-integration/drone/push Build was killed
|
2023-03-28 14:36:34 +02:00 |
|
|
|
7e617bee13
|
COLLAPSE
|
2023-03-28 13:24:28 +02:00 |
|
|
|
405614c400
|
Merge branch 'dev-stable-tc-scf' of github.com:QuantumPackage/qp2 into dev-stable-tc-scf
|
2023-03-28 13:18:22 +02:00 |
|
Abdallah Ammar
|
db7384c18e
|
few modif for excisted states
|
2023-03-28 12:02:28 +02:00 |
|
eginer
|
436b881580
|
added thresh_cycle
|
2023-03-28 11:21:19 +02:00 |
|
|
|
a2f229370b
|
Added replace_wf in h_apply
continuous-integration/drone/push Build is failing
|
2023-03-23 15:13:30 +01:00 |
|
eginer
|
2ef2e8044d
|
added sort_wf.irp.f
continuous-integration/drone/push Build was killed
|
2023-03-23 11:24:26 +01:00 |
|
eginer
|
ba447be2e8
|
added sort_wf
|
2023-03-23 11:12:02 +01:00 |
|
|
|
c19f486670
|
Added qp_extract_cipsi_data.py
continuous-integration/drone/push Build was killed
|
2023-03-21 17:31:53 +01:00 |
|
|
|
d3bb04ec8d
|
Removed IO READ messages
|
2023-03-21 15:41:29 +01:00 |
|
|
|
e710d26237
|
Improve I/O on TC integrals
|
2023-03-17 19:23:07 +01:00 |
|
eginer
|
29230b175d
|
added script_fci_tc.sh
continuous-integration/drone/push Build was killed
|
2023-03-17 11:26:51 +01:00 |
|
AbdAmmar
|
6370d7fce5
|
Merge pull request #5 from QuantumPackage/dev-stable-tc-scf
Dev stable tc scf
|
2023-03-16 17:19:49 +01:00 |
|
eginer
|
db0c198788
|
merged with debug-fci-tc
continuous-integration/drone/push Build was killed
|
2023-03-16 14:08:57 +01:00 |
|
eginer
|
22fb8c17e2
|
fixed the bug of misalignement between coefs and determinants in fci_tc_bi_ortho
|
2023-03-16 14:00:21 +01:00 |
|
AbdAmmar
|
002371f29c
|
save left_part for qmcchem correctly
|
2023-03-16 09:01:34 +01:00 |
|
eginer
|
d1068047e8
|
trying to debug some psi_det_generators stuffs in fci_tc_bi
|
2023-03-15 14:33:10 +01:00 |
|
eginer
|
4e35f9dbf6
|
does not work
|
2023-03-15 11:55:03 +01:00 |
|
Abdallah Ammar
|
e2162d282d
|
non_sym dress: comb
|
2023-03-15 10:23:48 +01:00 |
|
eginer
|
a284f6f9d8
|
removed STUPID DAMN BUG in ordering of psi_selectors for TC
continuous-integration/drone/push Build is failing
|
2023-03-14 23:49:38 +01:00 |
|
AbdAmmar
|
bea45d618f
|
Merge pull request #265 from AbdAmmar/dev-stable-tc-scf
Dev stable tc scf
|
2023-03-14 21:27:45 +01:00 |
|
Abdallah Ammar
|
859f8653de
|
tc_scf added var_tc option
|
2023-03-14 21:18:19 +01:00 |
|
|
|
bbaae4f8f5
|
Merge pull request #263 from Ydrnan/dev-stable-cc
continuous-integration/drone/push Build is failing
utils_cc, ccsd, ccsd(t) + tests
|
2023-03-13 15:26:00 +01:00 |
|
|
|
fadbddc869
|
add ccsd
|
2023-03-13 14:08:32 +01:00 |
|
|
|
f0d9b37678
|
provider open shell
|
2023-03-13 14:03:54 +01:00 |
|
|
|
9495d490ba
|
fix test cisd
|
2023-03-13 10:25:39 +01:00 |
|
|
|
0682ee18ab
|
utils cc
|
2023-03-13 09:38:35 +01:00 |
|
|
|
46d0a7388b
|
clean
|
2023-03-11 23:40:52 +01:00 |
|
|
|
0b728d62e7
|
update doc
|
2023-03-11 23:29:02 +01:00 |
|
|
|
86974ea2d4
|
molecular properties in cipsi
|
2023-03-11 22:36:20 +01:00 |
|
|
|
b16a6c7d53
|
add molecular properties
|
2023-03-11 22:31:57 +01:00 |
|
|
|
8f8001fd09
|
add some conversions factors
|
2023-03-11 22:12:48 +01:00 |
|
|
|
6b3487aa0a
|
typo
|
2023-03-10 20:19:17 +01:00 |
|
|
|
457af47323
|
add one body transition density matrix
|
2023-03-10 20:15:29 +01:00 |
|
|
|
f5dc20a29f
|
tests cisd w frozen core
|
2023-03-10 17:46:30 +01:00 |
|
|
|
1c5db564b2
|
cisd conversion Ha eV, (Q) if n_elec >= 4
|
2023-03-10 17:34:57 +01:00 |
|
Abdallah Ammar
|
3c161384cc
|
cos x GTOs integ added
|
2023-03-04 17:49:48 +01:00 |
|
Abdallah Ammar
|
4a23b63a42
|
Merge branch 'dev-stable' into dev-stable-tc-scf
|
2023-03-04 14:33:43 +01:00 |
|
Abdallah Ammar
|
e436e22f2a
|
remove Gauss_Prod when expo = 0
|
2023-03-04 14:28:29 +01:00 |
|
eginer
|
3a6a514186
|
Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf
|
2023-03-04 13:18:36 +01:00 |
|
Emmanuel Giner
|
c1b2f8c232
|
Merge pull request #253 from QuantumPackage/dev-stable-rdm
modified the factor two in rdm
|
2023-03-04 13:07:58 +01:00 |
|
eginer
|
46dfb551a8
|
modified the factor two in rdm
continuous-integration/drone/push Build is failing
|
2023-03-04 13:07:12 +01:00 |
|
Abdallah Ammar
|
dac3215a65
|
tc_scf v1 of combin
|
2023-03-04 02:43:33 +01:00 |
|
Abdallah Ammar
|
6e7ca02ed1
|
bi_ort_ints: combined
|
2023-03-04 02:31:04 +01:00 |
|
Abdallah Ammar
|
ec082f641b
|
tc_keywords: combined
|
2023-03-04 02:24:16 +01:00 |
|
Abdallah Ammar
|
5b58b062d9
|
non_h_ints_mu: combined
|
2023-03-04 02:19:15 +01:00 |
|
Abdallah Ammar
|
10b461f5a2
|
tc_scf: combined
|
2023-03-04 02:10:45 +01:00 |
|
|
|
67e1477af8
|
Merge pull request #252 from QuantumPackage/dev-stable-rdm
continuous-integration/drone/push Build is failing
Only one convention for TWO-rDM and all factors updated for basis_correction
|
2023-02-27 22:55:44 +01:00 |
|
