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
...
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
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
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
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
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
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
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
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!
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
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
2023-04-17 17:03:16 +02:00
44d8672974
OMP Critial around format_w_error
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
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
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
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
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
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
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
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
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
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
2023-03-23 15:13:30 +01:00
eginer
2ef2e8044d
added sort_wf.irp.f
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
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
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
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
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
...
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
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
...
Only one convention for TWO-rDM and all factors updated for basis_correction
2023-02-27 22:55:44 +01:00
eginer
b51d72d5b9
changed the factor 2 in basis_correction and mu_of_r in order to adapt to new normalization factor
2023-02-27 19:00:17 +01:00
eginer
8515fcf93f
updated DOC for correct normalization of two-rdms
2023-02-27 17:48:42 +01:00
eginer
c95f1ee0ac
changed all two-rdm with the normalization convtion to N(N-1) and not N(N-1)/2
2023-02-27 17:42:44 +01:00
eginer
fd63ab1355
state_av_full_occ_2_rdm_aa_mo work
2023-02-27 17:33:43 +01:00
eginer
3ba5d3b540
factor two introduced in non active only non state average two-rdm, it works with example.irp.f
2023-02-27 15:45:09 +01:00
eginer
fe27080069
beginning to introduce a factor 2 in two-rdm
2023-02-27 15:27:39 +01:00
eginer
b2e43b7995
minor changes in documentations of mo_bi_orth_bipole
2023-02-27 11:44:35 +01:00
2b57c07282
more efficient restore symmetry
2023-02-25 01:37:41 +01:00
eginer
274e903d3c
added spin density
2023-02-24 21:38:09 +01:00
eginer
4f071a59fb
added tc_spin_density
2023-02-24 21:25:36 +01:00
eginer
ef3a52f54d
added write_pt_charges.py
2023-02-23 16:38:40 +01:00
eginer
656709b7c1
added tc spin density
2023-02-23 16:12:00 +01:00
eginer
5aab702257
removed stupid print in dft_utils_in_r/dm_in_r.irp.f
2023-02-21 18:20:15 +01:00
eginer
e68c2cbf4b
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
2023-02-19 10:51:22 +01:00
eginer
342a337b46
added the nuclear repulsion in src/tc_bi_ortho/slater_tc_opt_diag.irp.f
2023-02-19 10:51:07 +01:00
43704f8fc7
Accelerated 4idx transformation
2023-02-16 18:34:47 +01:00
edb1b43563
Updated PT2
2023-02-16 14:15:15 +01:00
8429ff9f76
Fix sort
2023-02-16 11:00:25 +01:00
fc84142b5d
Fix binom with .99999 and introduce function for 2x2 diag
2023-02-16 10:47:20 +01:00
80346a781d
Conversion factors
2023-02-16 10:46:16 +01:00
9a429e35c8
Sorting with C stdlib
2023-02-16 10:45:53 +01:00
af120b30c5
Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
2023-02-16 10:11:10 +01:00
9755fb812c
Merge branch 'master' into dev-stable
2023-02-15 16:42:51 +01:00
e12f13598a
Fixed HCore guess with spherical MOs
2023-02-15 16:26:33 +01:00
eginer
69f014bc9c
added nuclear repulsion in the diagonal TC matrix element bi_ortho
2023-02-14 23:45:15 +01:00
eginer
8817145e27
minor modifs
2023-02-13 20:12:33 +01:00
d84092a29d
Added utils_trust_region directory
2023-02-08 16:45:04 +01:00
f947412a16
Minor changes
2023-02-08 16:41:35 +01:00
0e576f519e
Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
2023-02-08 16:33:52 +01:00
81ca29427a
Merge pull request #245 from QuantumPackage/dev-stable-tc-scf
...
Dev stable tc scf
2023-02-08 16:33:30 +01:00
eginer
dc4d794261
Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf
2023-02-08 15:12:21 +01:00
eginer
a4544e229a
Removed useless non biorthonormal three-body integrals
2023-02-08 15:06:38 +01:00
f2724461cd
Update print in PT2
2023-02-08 14:44:49 +01:00
eginer
e3fa3b717e
changed names in ezfio functions in ortho_three_e_ints
2023-02-08 14:37:25 +01:00
eginer
601c27ccd4
changed names in ezfio functions in ortho_three_e_ints
2023-02-08 14:08:49 +01:00
eginer
261ff40044
added test in fci_tc_bi_ortho
2023-02-08 14:02:00 +01:00
eginer
26bdbf7193
modified cipsi_tc_bi_ortho/selection.irp.f
2023-02-08 10:55:03 +01:00
eginer
b258a2f154
added fci_tc and cipsi_tc_bi_ortho
2023-02-07 17:28:11 +01:00
eginer
80b66dee79
added
2023-02-07 17:24:09 +01:00
eginer
5bd19df0bc
added tc_bi_ortho
2023-02-07 17:07:49 +01:00
eginer
00081668f2
renamed three_body_ints in ortho_three_e_ints
2023-02-07 16:50:54 +01:00
eginer
cc16cea1b0
cleaning in tc_scf
2023-02-07 16:45:10 +01:00
Emmanuel Giner
2e82f6277c
Merge pull request #243 from QuantumPackage/dev-stable-pt-charges
...
Dev stable pt charges
2023-02-07 13:53:38 +01:00
Emmanuel Giner
dd7f6ad0d3
Merge pull request #242 from QuantumPackage/dev-stable-tc-scf
...
Dev stable tc scf
2023-02-07 13:46:48 +01:00
eginer
d6ed501c91
added a proper test for tc_scf
2023-02-07 13:43:37 +01:00
eginer
2ec8b1f34c
added missing bi_ort_ints
2023-02-07 13:27:19 +01:00
eginer
c341718982
fixed the 10.hf.bats
2023-02-07 13:23:00 +01:00
eginer
cf0c8e75ae
added point charges test
2023-02-07 13:13:14 +01:00
eginer
766fabf1d2
point charges work
2023-02-07 12:50:33 +01:00
eginer
a4bb488d64
tc_scf compiles and gives good energy for Ne. Added a test in test_Ne.sh
2023-02-06 19:26:58 +01:00
eginer
ca4cdf56d5
added non_hermit_dav
2023-02-06 19:03:22 +01:00
eginer
3a68b36515
added three_body_ints
2023-02-06 19:02:19 +01:00
eginer
4472a6d9be
non_h_ints compiles
2023-02-06 19:00:35 +01:00
eginer
17d8197a67
added ao_many_one_e_ints/ bi_ortho_mos/
2023-02-06 18:17:56 +01:00
6a25c3edc9
Update zmq module with fortran preprocessor
2023-02-06 18:02:11 +01:00
5f99e463c7
gitignore
2023-02-06 18:00:29 +01:00
d387ee549a
Fix compilation with gfortran
2022-11-01 10:21:36 +01:00
71693637b6
Fix normalization in qp_edit
2022-09-15 18:12:27 +02:00
c8109a1f51
Fixing tests
2022-08-29 15:45:09 +02:00
058cf26ae4
Update test values
2022-08-29 15:31:05 +02:00
0a254628e5
Update test values
2022-08-29 15:31:05 +02:00
a1ed2282fa
Adjust tests
2022-04-13 19:54:14 +02:00
8d304f19e3
Merge pull request #198 from kossoski/dev
...
Dev
2022-04-13 18:47:05 +02:00
3762409767
Fixed ref values for tests
2022-04-13 17:58:24 +02:00
8cbabc6494
Fixed ref values for tests
2022-04-13 13:40:04 +02:00
kossoski
62c28db6da
correction
2022-04-13 13:32:14 +02:00
kossoski
69138a2d25
Hierarchy CI
2022-04-13 13:25:39 +02:00
52c460367d
fix error pt2
2022-04-11 13:55:00 +02:00
e6d0835657
fix error pt2 from det already in the wf
2022-04-08 17:21:03 +02:00
bd74e84bb1
Merge pull request #195 from Ydrnan/bugfix
...
Fix psi_det_size
2022-04-05 16:28:34 +02:00
e3e4036921
Fix psi_det_size
2022-04-05 16:15:51 +02:00
511a80e062
add excitation energies in eV
2022-03-28 20:08:35 +02:00
1dac2bd9b2
Merge pull request #192 from Ydrnan/qp2_dev
...
csf fix segfault
2022-03-28 16:43:32 +02:00
1a890a78df
dsqrt
2022-03-25 09:32:56 +01:00
e63fa3fdd5
Fixed tooth_width=0.0
2022-03-25 09:30:43 +01:00
bda8951042
remove print
2022-03-24 16:18:51 +01:00
8a759e6a94
csf remove do while loops
2022-03-24 16:14:31 +01:00
22b28fc774
csf fix segfault
2022-03-22 10:49:39 +01:00
7da10a66cf
output print dipole for n_states >= 1 + read_wf true
2022-03-16 11:42:26 +01:00
44d953b47c
Merge pull request #190 from Ydrnan/qp2_dev
...
dipole moments x,y,z
2022-03-16 10:26:33 +01:00
