AbdAmmar
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e3d8e28e23
|
TC-SCF: no rotations for good angles
|
2023-05-18 20:57:55 +02:00 |
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5817bbf573
|
Reduced memory in CCSD
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2023-05-17 17:50:35 +02:00 |
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a8948d0916
|
cholesky in big_array
|
2023-05-17 16:55:29 +02:00 |
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46cbd80b95
|
Accelerated Cholesky
|
2023-05-17 10:44:32 +02:00 |
|
Abdallah Ammar
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ae227aac33
|
todo: multiply F_TC by 0.5
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2023-05-17 01:21:22 +02:00 |
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ee790fa1d8
|
Formatted output in (T)
|
2023-05-16 19:58:40 +02:00 |
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de07f73ed9
|
Semi-stochastic (T) OK
|
2023-05-16 18:49:17 +02:00 |
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e3c0df574e
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Implementing stochastic (T)
|
2023-05-16 01:40:40 +02:00 |
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adbc61a218
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Merge lpqsv26:qp2 into dev-stable
|
2023-05-15 19:47:35 +02:00 |
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5b427641a6
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Inlined multiply_poly
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2023-05-15 19:46:06 +02:00 |
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7381405479
|
Removed collapse in ccsd
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2023-05-15 19:37:34 +02:00 |
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873d978348
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Less multiplications in (T)
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2023-05-15 13:06:06 +02:00 |
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Abdallah Ammar
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c9f579483a
|
added Gill grid
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2023-05-15 00:31:28 +02:00 |
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2e54537f15
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v3 of (T) is fast!
|
2023-05-14 02:41:34 +02:00 |
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d4ba229e6f
|
Symmetries in (T)
|
2023-05-14 02:21:25 +02:00 |
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cad1da1768
|
All permutations in ccsd_t_space_orb_abc.irp.f
|
2023-05-13 23:29:58 +02:00 |
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c18bea7e81
|
Merged 4 calls
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2023-05-13 22:23:08 +02:00 |
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2ff4e61c9e
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Better parallelism in (T)
|
2023-05-13 21:55:00 +02:00 |
|
Abdallah Ammar
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19f2ede59c
|
check TC energy after rotations
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2023-05-13 21:43:01 +02:00 |
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1c0141d9a2
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Full dgemm in ccsd_t_space_orb_abc.irp.f
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2023-05-13 21:25:49 +02:00 |
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ca5857ac36
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Added dgemm in ccsd_t_space_orb_abc.irp.f
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2023-05-13 15:34:16 +02:00 |
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6289508c1e
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Swapped indices in CCSD(T)
|
2023-05-13 13:54:24 +02:00 |
|
Abdallah Ammar
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8cefe6eb44
|
save tc coef
|
2023-05-13 12:18:36 +02:00 |
|
Abdallah Ammar
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a45fe53a9c
|
compilation on lcpq is fine
|
2023-05-13 09:15:34 +02:00 |
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b8804f058a
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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
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2023-05-12 20:00:32 +02:00 |
|
AbdAmmar
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643375f0e4
|
Merge branch 'QuantumPackage:dev-stable' into dev-stable
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2023-05-12 19:59:21 +02:00 |
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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 |
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69a76c6dba
|
Added W_abc routines for (T)
|
2023-05-12 19:17:20 +02:00 |
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0fa576f909
|
Accelerated (T)
|
2023-05-12 17:54:11 +02:00 |
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a2627e7925
|
Introduced TREXIO in QP
|
2023-05-12 16:04:45 +02:00 |
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4959882293
|
Added TREXIO module
|
2023-05-11 22:48:48 +02:00 |
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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 |
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46e3faed3c
|
allow no basis set
|
2023-05-10 15:05:18 +02:00 |
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20bed4f44a
|
Fix reversed print of minimum PT2 in extrapolations
|
2023-05-10 12:22:56 +02:00 |
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0272c6489a
|
Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
|
2023-05-10 10:12:18 +02:00 |
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34aa4f440f
|
Merge branch 'master' into io
|
2023-05-09 19:38:55 +02:00 |
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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 |
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b99254fbc5
|
Merge branch 'master' into dev-stable
|
2023-05-05 12:25:52 +02:00 |
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c96e7c754e
|
mo_num -> n_core_inact_act_orb in RDMs
|
2023-05-05 12:25:37 +02:00 |
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0330ac6ccc
|
4idx transformation with cholesky
|
2023-05-04 15:50:40 +02:00 |
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5e26befc1e
|
Merge branch 'master' into dev-stable
|
2023-05-04 11:56:22 +02:00 |
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e8782546c1
|
Better fix for pt2_max
|
2023-05-04 11:54:35 +02:00 |
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ba2e783e8c
|
Fix pt2_max extra iterations
|
2023-05-04 11:41:58 +02:00 |
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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 |
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|
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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 |
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67902d4377
|
Removed print_e_conv: should be replaced by python script
|
2023-04-24 01:36:49 +02:00 |
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54a88fe4ca
|
Added JSON to fci_tc_bi
|
2023-04-24 01:32:05 +02:00 |
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918839fbf6
|
Added JSON in FCI_TC
|
2023-04-24 01:22:24 +02:00 |
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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 |
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528bf20e1e
|
Cleaning useless function
|
2023-04-21 18:10:08 +02:00 |
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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
|
2023-04-21 15:45:32 +02:00 |
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a1debf8102
|
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
|
Introduced JSON
|
2023-04-21 15:11:50 +02:00 |
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20d057b7d1
|
unecessary parameter
|
2023-04-21 13:44:51 +02:00 |
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f228b0a3a4
|
missing program
|
2023-04-21 13:43:49 +02:00 |
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fc24491dbc
|
Merge branch 'master' into dev-stable
|
2023-04-21 13:09:34 +02:00 |
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b71888f459
|
add mo optimization
|
2023-04-18 13:56:30 +02:00 |
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d6f7ec60f8
|
add mo localization
|
2023-04-18 13:22:46 +02:00 |
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c687569bf4
|
create utils trust region
|
2023-04-18 13:01:25 +02:00 |
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0325e59ebe
|
remove old utils_trust_region
|
2023-04-18 11:22:04 +02:00 |
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79c9d91d19
|
missing script ccsd
|
2023-04-18 11:20:36 +02:00 |
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5b6ecfa564
|
Improve thread-safety
|
2023-04-17 17:03:16 +02:00 |
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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
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2023-03-16 14:00:21 +01:00 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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eginer
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656709b7c1
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added tc spin density
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2023-02-23 16:12:00 +01:00 |
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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 |
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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 |
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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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