Antoine Marie
|
eca55bbcd8
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save modified file to pull
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2024-10-10 09:53:32 +02:00 |
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Pierre-Francois Loos
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da6dada877
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clean GTpp in progress but unfinished
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2024-10-01 16:14:33 +02:00 |
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Pierre-Francois Loos
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75479f07f2
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proper spin adaptation in GTpp
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2024-10-01 14:42:37 +02:00 |
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32998c8a32
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symmetrized upfolded phBSE scheme
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2024-09-14 23:25:38 +02:00 |
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Pierre-Francois Loos
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767db708c9
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working on ufBSE
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2024-09-13 16:22:15 +02:00 |
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Pierre-Francois Loos
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180ed63d74
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fix bug
|
2024-09-13 09:52:31 +02:00 |
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647f27fb62
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ok with RG0T0pp now
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2024-09-12 22:01:06 +02:00 |
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8ec7d3d170
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new routine to fix GTpp
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2024-09-12 20:10:02 +02:00 |
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Pierre-Francois Loos
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6290634d87
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fix bug in sort_ppRPA
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2024-09-12 17:14:04 +02:00 |
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90cc34c81a
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forget print file
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2024-09-11 22:14:30 +02:00 |
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c1107474ff
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more cleaning
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2024-09-11 10:13:11 +02:00 |
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Abdallah Ammar
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0d8601d0e2
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Davidson refact + add BSEpp@GW kernels (naive version)
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2024-09-10 16:27:49 +02:00 |
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Abdallah Ammar
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bb337206eb
|
refactoring in Davidson
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2024-09-10 10:13:50 +02:00 |
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0cbd4fb10f
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create G routines and remove duplicated code
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2024-09-08 17:23:23 +02:00 |
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b6652240d3
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GG0T0pp
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2024-09-08 17:15:27 +02:00 |
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Abdallah Ammar
|
178cf40214
|
added Davidson for ppLR_RG0T0pp
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2024-09-07 13:59:15 +02:00 |
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4ca7fff02f
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renaming in GT
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2024-09-03 16:44:57 +02:00 |
|
Abdallah Ammar
|
9d2a6eee0b
|
udapted qsRGF2, qsRGTeh, qsRGTpp and qsRGW pour nOrb
|
2024-09-01 15:29:33 +02:00 |
|
Abdallah Ammar
|
20875a51a4
|
fixed conf in pCCD
|
2024-09-01 14:33:36 +02:00 |
|
Abdallah Ammar
|
5925fb73bc
|
RHF in nOrb representation has been tested
|
2024-09-01 13:50:29 +02:00 |
|
Abdallah Ammar
|
0b28512edc
|
fixed small bugs
|
2024-08-29 14:05:21 +02:00 |
|
Abdallah Ammar
|
c25e934e8b
|
introduce nBas_MOs in RGT
|
2024-08-29 00:47:12 +02:00 |
|
Abdallah Ammar
|
56db8456b9
|
introduce nBas_MOs in AOtoMO_ERI_RHF
|
2024-08-28 18:59:55 +02:00 |
|
Abdallah Ammar
|
d823cdcd20
|
introduce nBas_MOs in ROHF
|
2024-08-28 18:39:51 +02:00 |
|
Abdallah Ammar
|
a1786b2ade
|
rm print ispin
|
2024-08-21 09:13:25 +02:00 |
|
Abdallah Ammar
|
8e6b5ed103
|
rm print ispin
|
2024-08-21 09:12:22 +02:00 |
|
Abdallah Ammar
|
5a738f00b9
|
OpenMP -> DGEMM for ispin=2,4 in GTpp_excitation_density
|
2024-08-21 09:06:00 +02:00 |
|
Abdallah Ammar
|
4fadf5c1bb
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OpenMP -> DGEMM for ispin=2,4 in GTpp_excitation_density
|
2024-08-21 09:03:40 +02:00 |
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Abdallah Ammar
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c9fa0470aa
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rm time printing
|
2024-08-19 19:32:33 +02:00 |
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Abdallah Ammar
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635e7ae457
|
rho1 & rho2: use DGEMM instead of OpenMP
|
2024-08-19 19:22:37 +02:00 |
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Abdallah Ammar
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50bfb261ca
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add OpenMP + Collapse
|
2024-08-19 18:44:03 +02:00 |
|
Abdallah Ammar
|
989bd99f17
|
saving tmp
|
2024-08-19 18:11:39 +02:00 |
|
Antoine Marie
|
ec9426005a
|
zeroth order in ufGT
|
2023-12-15 13:50:05 +01:00 |
|
Antoine Marie
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f8f857ed38
|
trying to fix merge conflict
|
2023-12-14 21:44:17 +01:00 |
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Pierre-Francois Loos
|
1c7a98ba0e
|
fix bug in PyDuck
|
2023-12-14 11:16:44 +01:00 |
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6e8f1bb81c
|
linking ufG0T0pp properly
|
2023-12-03 22:12:41 +01:00 |
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04c70f18d8
|
minimal changes in many files
|
2023-12-03 18:47:30 +01:00 |
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9076855abe
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OK with ufG0T0pp
|
2023-11-30 21:21:05 +01:00 |
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66fa14687d
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moving screening calculation in ufG routines
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2023-11-30 09:21:21 +01:00 |
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43d3198381
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trying to spin adapt ufG0T0
|
2023-11-29 22:57:50 +01:00 |
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55e23a004d
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OK with ufG0T0pp
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2023-11-29 17:21:36 +01:00 |
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d8950051e8
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working on ufG0T0pp
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2023-11-29 17:16:33 +01:00 |
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83c1e8de49
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fix bug in sort_ppRPA
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2023-11-29 16:23:49 +01:00 |
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19fd073ab9
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fix bug in sort_ppRPA
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2023-11-29 16:20:53 +01:00 |
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8469a6b91c
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ufG0T0pp
|
2023-11-28 19:15:39 +01:00 |
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Pierre-Francois Loos
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0d32c305bf
|
timing in ufGW
|
2023-11-27 10:17:14 +01:00 |
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a37cfb496e
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clean up AOtoMO transform
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2023-11-22 17:02:46 +01:00 |
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fc0d471481
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cleaning up AOtoMO transformation for RHF and UHF
|
2023-11-22 16:20:14 +01:00 |
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ebd00ae525
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clean up print excitation energy
|
2023-11-22 10:07:23 +01:00 |
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09a33729fe
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rename printing routines
|
2023-11-20 17:42:50 +01:00 |
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