LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-21 11:03:29 +01:00
Code Releases Activity
1,722 Commits 30 Branches 18 Tags 80 MiB
373c463033
Commit Graph

1092 Commits

Author SHA1 Message Date
Anthony Scemama
f0ad63966a Fixes for numerical orbitals in qp_import
Some checks failed
continuous-integration/drone/push Build is failing
Details
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
Anthony Scemama
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
Anthony Scemama
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
Some checks failed
continuous-integration/drone/push Build is failing
Details
2023-05-25 12:57:58 +02:00
eginer
4d9cdf9df1 added new mu(r) jastrow
Some checks failed
continuous-integration/drone/push Build is failing
Details
2023-05-24 11:06:00 +02:00
eginer
fd051ae020 some cleaning in slow and no slow tc routines
Some checks failed
continuous-integration/drone/push Build is failing
Details
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
Some checks failed
continuous-integration/drone/push Build is failing
Details
2023-05-22 11:52:16 +02:00
AbdAmmar
15dcd3d18f
Merge pull request #285 from AbdAmmar/dev-stable-tc-scf
Some checks failed
continuous-integration/drone/push Build is failing
Details 
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
Anthony Scemama
5817bbf573 Reduced memory in CCSD
Some checks failed
continuous-integration/drone/push Build is failing
Details
2023-05-17 17:50:35 +02:00
Anthony Scemama
a8948d0916 cholesky in big_array 2023-05-17 16:55:29 +02:00
Anthony Scemama
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
Anthony Scemama
ee790fa1d8 Formatted output in (T)
Some checks failed
continuous-integration/drone/push Build is failing
Details
2023-05-16 19:58:40 +02:00
Anthony Scemama
de07f73ed9 Semi-stochastic (T) OK 2023-05-16 18:49:17 +02:00
Anthony Scemama
e3c0df574e Implementing stochastic (T) 2023-05-16 01:40:40 +02:00
Anthony Scemama
adbc61a218 Merge lpqsv26:qp2 into dev-stable
Some checks failed
continuous-integration/drone/push Build is failing
Details
2023-05-15 19:47:35 +02:00
Anthony Scemama
5b427641a6 Inlined multiply_poly 2023-05-15 19:46:06 +02:00
Anthony Scemama
7381405479 Removed collapse in ccsd 2023-05-15 19:37:34 +02:00
Anthony Scemama
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
Anthony Scemama
2e54537f15 v3 of (T) is fast!
Some checks failed
continuous-integration/drone/push Build is failing
Details
2023-05-14 02:41:34 +02:00
Anthony Scemama
d4ba229e6f Symmetries in (T) 2023-05-14 02:21:25 +02:00
Anthony Scemama
cad1da1768 All permutations in ccsd_t_space_orb_abc.irp.f 2023-05-13 23:29:58 +02:00
Anthony Scemama
c18bea7e81 Merged 4 calls 2023-05-13 22:23:08 +02:00
Anthony Scemama
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
Anthony Scemama
1c0141d9a2 Full dgemm in ccsd_t_space_orb_abc.irp.f 2023-05-13 21:25:49 +02:00
Anthony Scemama
ca5857ac36 Added dgemm in ccsd_t_space_orb_abc.irp.f 2023-05-13 15:34:16 +02:00
Anthony Scemama
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
Anthony Scemama
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
Anthony Scemama
6d1cf74e09 Added NEED in trexio
Some checks failed
continuous-integration/drone/push Build is failing
Details
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
Anthony Scemama
69a76c6dba Added W_abc routines for (T) 2023-05-12 19:17:20 +02:00
Anthony Scemama
0fa576f909 Accelerated (T) 2023-05-12 17:54:11 +02:00
Anthony Scemama
a2627e7925 Introduced TREXIO in QP 2023-05-12 16:04:45 +02:00
Anthony Scemama
4959882293 Added TREXIO module 2023-05-11 22:48:48 +02:00
Anthony Scemama
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
Some checks failed
continuous-integration/drone/push Build is failing
Details
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
Anthony Scemama
46e3faed3c allow no basis set
Some checks reported errors
continuous-integration/drone/push Build was killed
Details
2023-05-10 15:05:18 +02:00
Anthony Scemama
20bed4f44a Fix reversed print of minimum PT2 in extrapolations
Some checks failed
continuous-integration/drone/push Build is failing
Details
2023-05-10 12:22:56 +02:00
Anthony Scemama
0272c6489a Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable 2023-05-10 10:12:18 +02:00
Anthony Scemama
b4dfe10ef4
Merge pull request #274 from Ydrnan/dev-stable-loc-opt
Some checks failed
continuous-integration/drone/push Build is failing
Details 
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
Anthony Scemama
b99254fbc5 Merge branch 'master' into dev-stable 2023-05-05 12:25:52 +02:00
Anthony Scemama
c96e7c754e mo_num -> n_core_inact_act_orb in RDMs
Some checks reported errors
continuous-integration/drone/push Build was killed
Details
2023-05-05 12:25:37 +02:00
Anthony Scemama
0330ac6ccc 4idx transformation with cholesky 2023-05-04 15:50:40 +02:00
Anthony Scemama
5e26befc1e Merge branch 'master' into dev-stable 2023-05-04 11:56:22 +02:00
Anthony Scemama
e8782546c1 Better fix for pt2_max 2023-05-04 11:54:35 +02:00
Anthony Scemama
ba2e783e8c Fix pt2_max extra iterations 2023-05-04 11:41:58 +02:00
Anthony Scemama
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
Some checks failed
continuous-integration/drone/push Build is failing
Details
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
Anthony Scemama
c80ebe27b8 Introducing Cholesky-decomposed SCF
Some checks failed
continuous-integration/drone/push Build is failing
Details
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
Some checks failed
continuous-integration/drone/push Build is failing
Details
2023-04-25 15:54:13 +02:00
Anthony Scemama
67902d4377 Removed print_e_conv: should be replaced by python script
Some checks failed
continuous-integration/drone/push Build is failing
Details
2023-04-24 01:36:49 +02:00
Anthony Scemama
54a88fe4ca Added JSON to fci_tc_bi 2023-04-24 01:32:05 +02:00
Anthony Scemama
918839fbf6 Added JSON in FCI_TC 2023-04-24 01:22:24 +02:00
Anthony Scemama
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
Anthony Scemama
528bf20e1e Cleaning useless function
Some checks reported errors
continuous-integration/drone/push Build was killed
Details
2023-04-21 18:10:08 +02:00
Anthony Scemama
5039bb674d Fixed need for JSON 2023-04-21 18:08:54 +02:00
Anthony Scemama
551f664166 Merge branch 'io' into dev-stable 2023-04-21 15:45:32 +02:00
Anthony Scemama
a1debf8102 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable 2023-04-21 15:15:40 +02:00
Anthony Scemama
94662d3da0 Introduced JSON 2023-04-21 15:11:50 +02:00
ydamour
20d057b7d1 unecessary parameter 2023-04-21 13:44:51 +02:00
ydamour
f228b0a3a4 missing program 2023-04-21 13:43:49 +02:00
Anthony Scemama
fc24491dbc Merge branch 'master' into dev-stable 2023-04-21 13:09:34 +02:00