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
|
b74ac64148
|
Merge branch 'QuantumPackage-dev-stable' into dev-stable-tc-scf
|
2023-05-06 20:42:52 +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 |
|
|
|
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 |
|
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 |
|
|
|
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 |
|
