Emmanuel Giner LCT
|
957dc8b502
|
removed prints in plugins/local/tc_bi_ortho/tc_h_eigvectors.irp.f
|
2024-05-22 17:32:56 +02:00 |
|
eginer
|
4dd4762505
|
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
|
2024-05-22 17:01:52 +02:00 |
|
eginer
|
fca30b9479
|
minor modifs
|
2024-05-21 13:01:48 +02:00 |
|
eginer
|
6fb0f2a58e
|
modified scripts/get_fci_tc_conv.sh according to new printing
|
2024-05-21 12:53:55 +02:00 |
|
eginer
|
723ab06fe3
|
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
|
2024-05-21 12:27:40 +02:00 |
|
eginer
|
112f113ccb
|
fixed forgotten stuffs in normal_order_old/NEED
|
2024-05-21 12:26:30 +02:00 |
|
Emmanuel Giner
|
a6824a4fe8
|
Merge pull request #336 from QuantumPackage/dev-stable
Dev stable
|
2024-05-21 12:02:42 +02:00 |
|
eginer
|
ce042fbd78
|
basis set correction with cholesky works for hf
|
2024-05-21 12:01:28 +02:00 |
|
eginer
|
8eea5d7f7f
|
fixed a bug in cholesk_ao_transp
|
2024-05-15 15:41:35 +02:00 |
|
eginer
|
812e75982b
|
minor modifs in plugins/local/non_h_ints_mu/jast_deriv_utils_vect.irp.f
|
2024-05-10 17:23:51 +02:00 |
|
eginer
|
2af293fd29
|
minor modifs in BH jastrows
|
2024-05-08 17:38:54 +02:00 |
|
eginer
|
a38bf00975
|
updated default keywords in tc_keywords and ao_twoe_e_ints
|
2024-05-08 17:26:48 +02:00 |
|
eginer
|
22241d5b33
|
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
|
2024-05-07 21:07:33 +02:00 |
|
eginer
|
42fdb3c435
|
it works with new routines for pt2 tc
|
2024-05-07 21:00:19 +02:00 |
|
eginer
|
687259c25f
|
working on the matrix elements both
|
2024-05-07 20:32:48 +02:00 |
|
eginer
|
18fd70f1b8
|
added get_d1_transp.irp.f
|
2024-05-07 20:18:24 +02:00 |
|
eginer
|
b7787f5e6d
|
trying to speed up the PT2 in TC by transposing the array of tc integrals
|
2024-05-07 19:43:05 +02:00 |
|
eginer
|
17ae4d8fe2
|
added tc_progs
|
2024-05-07 18:27:09 +02:00 |
|
AbdAmmar
|
a2f03ffe94
|
Merge branch 'dev-stable' into dev-stable
|
2024-05-07 01:59:26 +02:00 |
|
Abdallah Ammar
|
2a8b9e544b
|
working on aos debug
|
2024-05-07 01:56:14 +02:00 |
|
eginer
|
366afb2933
|
compiling after some cleaning
|
2024-05-06 18:58:12 +02:00 |
|
eginer
|
b749796d93
|
still not compiling
|
2024-05-06 18:33:29 +02:00 |
|
eginer
|
109a956f0d
|
does not compile but working on it
|
2024-05-06 18:30:05 +02:00 |
|
|
b14325fef4
|
Introducing qmckl
|
2024-05-06 18:21:58 +02:00 |
|
|
a1eb62f66d
|
Merge branch 'dev-stable' of github.com:AbdAmmar/qp2 into AbdAmmar-dev-stable
|
2024-05-06 17:32:37 +02:00 |
|
Abdallah Ammar
|
bd8d45b99b
|
FIXED BUG IN OPTIM J_BH
|
2024-05-02 17:18:45 +02:00 |
|
|
944c41b101
|
Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
|
2024-05-02 16:22:43 +02:00 |
|
|
425e7e4ee0
|
Changed symetric_fock_tc into symmetric_fock_tc
|
2024-05-02 16:22:01 +02:00 |
|
Abdallah Ammar
|
23acd603d0
|
removed diag_three_elem_hf
|
2024-05-01 23:17:36 +02:00 |
|
Abdallah Ammar
|
fd7a3c08ac
|
fixed conf
|
2024-05-01 23:14:39 +02:00 |
|
Abdallah Ammar
|
d43d960b1a
|
TC-SCF CLEANED
|
2024-05-01 23:10:18 +02:00 |
|
Abdallah Ammar
|
da8eac81e0
|
TC-SCF CLEANED
|
2024-05-01 21:52:00 +02:00 |
|
Abdallah Ammar
|
c50018e8bd
|
TC SPRING CLEANING: BEGINNING
|
2024-05-01 20:25:01 +02:00 |
|
eginer
|
0465a0f439
|
added local/normal_order_old/NEED
|
2024-05-01 19:03:21 +02:00 |
|
eginer
|
c150f2a2a2
|
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
|
2024-05-01 19:00:15 +02:00 |
|
eginer
|
40ea886cf1
|
added NEED in local/slater_tc
|
2024-05-01 19:00:02 +02:00 |
|
AbdAmmar
|
88e0b5fc74
|
Merge branch 'dev-stable' into dev-stable
|
2024-05-01 18:54:03 +02:00 |
|
eginer
|
5c69a7c005
|
removed stupid stuffs in spher_harm
|
2024-04-26 10:57:57 +02:00 |
|
eginer
|
c3483df9a1
|
Added properly the routines for the test of the Spherical Harmonics
|
2024-04-25 20:24:18 +02:00 |
|
eginer
|
f35bc23036
|
Begining to make some cleaning in TC
|
2024-04-25 19:48:17 +02:00 |
|
eginer
|
e9dccd2364
|
added spherical harmonics
|
2024-04-25 19:46:26 +02:00 |
|
AbdAmmar
|
1a36d974b0
|
saving lcpq-ampere
|
2024-04-07 00:43:44 +02:00 |
|
AbdAmmar
|
002aff90f5
|
working on mem reduction
|
2024-04-07 00:43:44 +02:00 |
|
AbdAmmar
|
f8bff47122
|
added loops
|
2024-04-07 00:43:44 +02:00 |
|
AbdAmmar
|
d872d60e70
|
saving olympe2 modif
|
2024-04-07 00:29:40 +02:00 |
|
eginer
|
9abc0c996a
|
mv tuto_plugins in local
|
2024-03-25 17:00:14 +01:00 |
|
eginer
|
64523de3ae
|
minor modifs in cipsi_tc_bi_ortho/selection.irp.f
|
2024-03-22 18:33:17 +01:00 |
|
|
f3a3c3ee63
|
Merge branch 'master' into dev-stable
|
2024-03-20 15:03:37 +01:00 |
|
AbdAmmar
|
83ed57312d
|
few modif in ao tc integ
|
2024-03-19 17:23:41 +01:00 |
|
Kevin Gasperich
|
65d7ca1aa2
|
Merge branch 'master' into ormas-clean
|
2024-03-19 11:08:38 -05:00 |
|