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• 8271becd14 minor changes master Loris Burth 2025-05-05 16:23:51 +02:00
• f6089556fe rm cG0W0 and cG0F2 method flags Loris Burth 2025-05-05 14:17:04 +02:00
• c15d037fae Merge branch 'master' of github.com:pfloos/QuAcK lburth 2025-05-05 13:43:38 +02:00
• 0808dc4be8 fixed complex qsGF Loris Burth 2025-05-05 13:43:20 +02:00
• 1edf6b5715 Merge branch 'master' of github.com:pfloos/QuAcK lburth 2025-05-05 10:47:40 +02:00
• ed55f92fd3 updated cap data lburth 2025-05-05 10:47:07 +02:00
• b7489c7bd4
  Update README.md Pierre-Francois Loos 2025-05-04 23:22:31 +02:00
• d59b3521c6
  Update README.md Pierre-Francois Loos 2025-05-04 23:21:56 +02:00
• 21040be201
  Update README.md Pierre-Francois Loos 2025-05-04 23:19:42 +02:00
• 823462868b
  Update README.md Pierre-Francois Loos 2025-05-04 23:12:15 +02:00
• 5fe804cff1
  Update README.md Pierre-Francois Loos 2025-05-04 23:11:59 +02:00
• 97eb2a393c new readme pfloos 2025-05-04 23:09:20 +02:00
• 5d4ae58cf2
  Update README.md Pierre-Francois Loos 2025-05-04 23:05:03 +02:00
• f3799ec369 remove MP2 from GF2 calculations pfloos 2025-05-04 21:20:28 +02:00
• d58b5a8068 fix SRG GF2 self energies for diagonal part pfloos 2025-05-04 14:40:01 +02:00
• 9b513122b3 set flow to 500 instead of 100 in evRGW pfloos 2025-05-04 14:34:20 +02:00
• 16a897c47c qsRGF2 fixed pfloos 2025-05-04 14:27:43 +02:00
• 735f3b85ac trying to fix SRG regularization in GF2 pfloos 2025-05-04 13:59:38 +02:00
• 34e872d0cc skipping cap-calculation, if no cap data is provided lburth 2025-05-02 16:02:32 +02:00
• 9063eb7a77 bug fix (forgot orthogonalization) Loris Burth 2025-04-30 19:17:40 +02:00
• 1dd74119ca Merge branch 'master' of github.com:pfloos/QuAcK lburth 2025-04-30 16:14:43 +02:00
• 3d8ad6661c rm unnecessary files lburth 2025-04-30 16:14:36 +02:00
• 9d86ea87ee bug fix for no CAP Loris Burth 2025-04-30 15:08:25 +02:00
• f6d2322204 Merge branch 'master' of github.com:pfloos/QuAcK lburth 2025-04-30 11:34:14 +02:00
• 8c747ae9a1 cleaned cap things lburth 2025-04-30 11:34:06 +02:00
• 6e034cc9a6 fixed spelling in pring Loris Burth 2025-04-30 11:08:28 +02:00
• 95dc377107 print for cap eta in output Loris Burth 2025-04-30 11:02:11 +02:00
• 53eb2cdd5d removed tmp files from git index Loris Burth 2025-04-29 19:14:09 +02:00
• 3abd38978b fixed GF regularization Loris Burth 2025-04-29 19:12:22 +02:00
• 6755b49609 changed flow param in cmplx ev methods to same as in qs (500) lburth 2025-04-29 15:39:14 +02:00
• 118631ddce fixed options lburth 2025-04-29 15:09:33 +02:00
• 795a9dec4c Merge branch 'master' of github.com:pfloos/QuAcK lburth 2025-04-29 15:04:30 +02:00
• ea158cb8a7 fixed options file lburth 2025-04-29 14:59:51 +02:00
• d6c4f5db64
  Merge pull request #14 from lburth/master Pierre-Francois Loos 2025-04-29 14:48:31 +02:00
• 92089b21dc merge conflicts and bug fixing Loris Burth 2025-04-29 14:43:06 +02:00
• 03d04a239a merge conflicts Loris Burth 2025-04-29 14:09:29 +02:00
• 202a31fedb reset flow value Loris Burth 2025-04-26 19:00:20 +02:00
• de7fc0a1f3 changed value for flow Loris Burth 2025-04-26 17:36:47 +02:00
• 291153e162 complex qsGF2 with(out) reg Loris Burth 2025-04-24 20:23:59 +02:00
• cb647905cc regularization for complex GF2 self energy diag Loris Burth 2025-04-24 18:06:32 +02:00
• 9a39e67a3b complex evGF2 (without SRG sofar) Loris Burth 2025-04-24 16:37:45 +02:00
• d6e25e67f0 bug fix in self energy and parallelisation of self energy Loris Burth 2025-04-23 15:05:25 +02:00
• 09051226de GW alternatif Antoine MARIE 2025-04-23 14:19:29 +02:00
• 179a0835b3 Added SRG for complex GW methods Loris Burth 2025-04-22 19:58:53 +02:00
• 62f331af9e blub lburth 2025-04-22 16:04:31 +02:00
• b4c30ec894 submission scripts lburth 2025-04-22 15:59:41 +02:00
• fb284a1996 random commit Loris Burth 2025-04-22 15:55:34 +02:00
• 6923346123 fixed bug in C2H2X.xyz file Loris Burth 2025-04-22 15:45:12 +02:00
• b806fd5b56 rm possible diverging files lburth 2025-04-22 11:25:54 +02:00
• 57f3988319 added submission scripts lburth 2025-04-22 11:24:28 +02:00
• 26aab74724 more CAP data and adapted reading routines for use of a working dir Loris Burth 2025-04-22 11:21:49 +02:00
• 4fe5be29bf Added cap data and integrals for C2H2 and CO2 Loris Burth 2025-04-22 10:52:14 +02:00
• 921902962b trying a sanity check Antoine MARIE 2025-04-21 14:56:27 +02:00
• c3d222ee26 saving work in ghf Antoine MARIE 2025-04-17 15:03:45 +02:00
• c8ff6507ab rm debug print Loris Burth 2025-04-17 14:44:44 +02:00
• abb499d779 datatype fixed for trace Loris Burth 2025-04-17 14:41:43 +02:00
• 248bd930e3 debugging Loris Burth 2025-04-17 14:00:33 +02:00
• f84da77244 bug fixes and rm error in linear solve Loris Burth 2025-04-17 09:56:12 +02:00
• cdc1c25351 first qsGW version + cleaner data allocation to avoid warnings Loris Burth 2025-04-16 17:54:18 +02:00
• f7df08e82d small print changes Loris Burth 2025-04-16 14:48:50 +02:00
• 87213574bd some print changes Loris Burth 2025-04-16 13:29:01 +02:00
• fcfcec6f43 changed DIIS extrapolation Loris Burth 2025-04-15 16:18:55 +02:00
• 7e10d0a01d changed DIIS extrapolation Loris Burth 2025-04-15 16:17:42 +02:00
• 0873effb64 Merge branch 'master' of github.com:pfloos/QuAcK Antoine MARIE 2025-04-15 15:55:32 +02:00
• 1d316f0fd2 ok with pp self-energy, eh self-energy still giving crazy results Antoine MARIE 2025-04-15 15:55:24 +02:00
• 78dea2819a bug fix in complex evGW Loris Burth 2025-04-15 15:05:22 +02:00
• 0130c68d4e typo fix lburth 2025-04-15 11:31:49 +02:00
• 32c0efb45c fixed root search in complex evGW Loris Burth 2025-04-15 10:57:03 +02:00
• d051302107 complex linearized evGW@cRHF Loris Burth 2025-04-15 10:20:26 +02:00
• ccc32dace0
  Update README.md Pierre-Francois Loos 2025-04-14 21:49:01 +02:00
• a4c422fe39
  Update README.md Pierre-Francois Loos 2025-04-14 21:48:20 +02:00
• 500ad141f6
  Update README.md Pierre-Francois Loos 2025-04-14 21:46:28 +02:00
• acf65597ec
  Update README.md Pierre-Francois Loos 2025-04-14 21:45:08 +02:00
• 9234df0e10
  Update README.md Pierre-Francois Loos 2025-04-14 21:42:49 +02:00
• f4e5baa8dc Merge branch 'master' of github.com:pfloos/QuAcK Pierre-Francois Loos 2025-04-14 15:27:54 +02:00
• ee8299a5f6 clean up in AOtoMO Pierre-Francois Loos 2025-04-14 15:27:47 +02:00
• 9f12b41723 debugged g0f2 Loris Burth 2025-04-14 14:30:55 +02:00
• 342d3712bb debugging g0f2 Loris Burth 2025-04-14 14:07:18 +02:00
• 8c2effe214 debugging Loris Burth 2025-04-14 11:37:34 +02:00
• 275de5f98e init plot complex greens function Loris Burth 2025-04-14 11:30:00 +02:00
• 0cc85b40b0 plot self energy Loris Burth 2025-04-07 13:51:39 +02:00
• 095695ab6b trying to solve problem Antoine MARIE 2025-04-05 17:29:13 +02:00
• e1cddba6c3 corrections in GParquet self-energy Pierre-Francois Loos 2025-04-04 09:54:02 +02:00
• deee1061c9 remove long lines Pierre-Francois Loos 2025-04-04 09:23:05 +02:00
• 8213c47615 DIIS in parquet 1b with more printing pfloos 2025-04-03 22:19:01 +02:00
• a168d1be34 diis for one-body part in RParquet pfloos 2025-04-03 22:06:07 +02:00
• fff8fd71ec tracking memory usage in RParquet pfloos 2025-04-03 21:47:28 +02:00
• 8e057060e6 fixed root real part in complex root search of G0W0 Loris Burth 2025-04-03 20:56:58 +02:00
• e967e12bfb improve convergence by removing silly reset to zero pfloos 2025-04-03 18:11:24 +02:00
• c20aba0c5e fix Antoine MARIE 2025-04-03 17:32:29 +02:00
• 100357747b more openMP Antoine MARIE 2025-04-03 17:26:35 +02:00
• 8002e021fd modify print in parquet pfloos 2025-04-03 17:23:28 +02:00
• 99f26ceca3 Added root search for full complex RG0W0 Loris Burth 2025-04-03 17:13:49 +02:00
• 6dbaa0c2d1 fully complex G0W0 consistent with real one Loris Burth 2025-04-03 15:58:41 +02:00
• e39c90723a correct SCF loop in RHF Antoine MARIE 2025-04-03 15:53:19 +02:00
• 992c65b497 restricted self energy done Antoine MARIE 2025-04-03 15:50:31 +02:00
• bf35de22d7 ok with pp self-energy Antoine MARIE 2025-04-03 13:51:28 +02:00
• 7d81113730 removed unnecessary sort Loris Burth 2025-04-02 20:00:56 +02:00
• 2053384ff3 Merge branch 'master' of github.com:pfloos/QuAcK pfloos 2025-04-02 16:28:49 +02:00
• 0881c8f24c memory usage in GParquet pfloos 2025-04-02 16:27:59 +02:00