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 |
|
