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 |
|
AbdAmmar
|
7d540b4eed
|
Merge pull request #280 from AbdAmmar/dev-stable-tc-scf
Dev stable tc scf
|
2023-05-01 09:20:07 +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 |
|
Emmanuel Giner
|
aa97c943b6
|
Merge pull request #279 from AbdAmmar/dev-stable-tc-scf
fixed bug in TC integrals
|
2023-04-26 10:05:53 +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 |
|
|
|
64bfddbb00
|
Renamed scripts/exc_energy_error.py scripts/qp_exc_energy.py
|
2023-04-24 10:48:21 +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 |
|
|
|
dd5291d90d
|
Added exc_energy_error.py
|
2023-04-24 01:01:31 +02:00 |
|
|
|
5fb6ed0180
|
Added JSON in FCI
|
2023-04-24 00:50:07 +02:00 |
|
AbdAmmar
|
9d297795a4
|
Merge pull request #278 from AbdAmmar/dev-stable-tc-scf
added jast 104 & 105
|
2023-04-23 21:15:14 +02:00 |
|
AbdAmmar
|
e1dc8b9ec3
|
added jast 104 & 105
|
2023-04-23 21:14:17 +02:00 |
|
AbdAmmar
|
6e0f9b9549
|
Merge pull request #277 from AbdAmmar/dev-stable-tc-scf
Dev stable tc scf
|
2023-04-21 22:29:05 +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 |
|
|
|
750ec9ca00
|
Fix f77zmq
|
2023-04-19 09:31:36 +02:00 |
|
|
|
6b4bf5b601
|
Raise error
|
2023-04-18 14:41:08 +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 |
|
|
|
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 |
|
|
|
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 |
|
AbdAmmar
|
53c20b430f
|
Merge pull request #11 from QuantumPackage/dev-stable-tc-scf
Dev stable tc scf
|
2023-04-16 20:03:00 +02:00 |
|
AbdAmmar
|
127837d92b
|
Merge branch 'dev-stable-tc-scf' into dev-stable-tc-scf
|
2023-04-16 20:02:49 +02:00 |
|
Abdallah Ammar
|
16a17f021a
|
fixed inout problem
|
2023-04-16 19:47:00 +02:00 |
|
Abdallah Ammar
|
eea6758d26
|
Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf
|
2023-04-16 19:27:22 +02:00 |
|
Abdallah Ammar
|
8a88bbb09d
|
Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf
|
2023-04-16 03:43:32 +02:00 |
|
Abdallah Ammar
|
cc93d54f98
|
extract in better format
|
2023-04-16 03:43:28 +02:00 |
|
AbdAmmar
|
891248a0df
|
Merge pull request #10 from QuantumPackage/dev-stable-tc-scf
canged h_p to h
|
2023-04-15 01:07:43 +02:00 |
|
AbdAmmar
|
fb99d995e1
|
Merge branch 'dev-stable-tc-scf' into dev-stable-tc-scf
|
2023-04-15 01:07:29 +02:00 |
|
Abdallah Ammar
|
e4664975e1
|
fixed bug in tc_bi_ortho
|
2023-04-15 00:59:22 +02:00 |
|
