LCPQ
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quack
mirror of https://github.com/pfloos/quack
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1,061 Commits 5 Branches 1 Tag 18 MiB
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85 Commits

Author SHA1 Message Date
Pierre-Francois Loos d2462ce185 fix length line problem 2023-12-15 09:57:21 +01:00
Antoine Marie c429748320 meeting 2023-12-15 09:53:29 +01:00
Antoine Marie f8f857ed38 trying to fix merge conflict 2023-12-14 21:44:17 +01:00
Antoine Marie 21b1bbda5c fixing ufGF2 2023-12-14 10:10:09 +01:00
Antoine Marie a259c81fa3 save worf unfoldGF2, still not working ... 2023-12-13 17:36:38 +01:00
Antoine Marie 857d36ee77 missing file 2023-12-03 21:40:28 +01:00
Antoine Marie dac467ede9 Merge branch 'master' of github.com:pfloos/QuAcK 2023-12-03 21:07:41 +01:00
Antoine Marie 836e244d69 working toward ufG0F02 2023-12-03 21:07:30 +01:00
Pierre-Francois Loos 04c70f18d8 minimal changes in many files 2023-12-03 18:47:30 +01:00
Pierre-Francois Loos 19fd073ab9 fix bug in sort_ppRPA 2023-11-29 16:20:53 +01:00
Pierre-Francois Loos 0d32c305bf timing in ufGW 2023-11-27 10:17:14 +01:00
Pierre-Francois Loos 8a7e9ae90d timing in ufG0W0 2023-11-27 09:56:32 +01:00
Pierre-Francois Loos a37cfb496e clean up AOtoMO transform 2023-11-22 17:02:46 +01:00
Pierre-Francois Loos fc0d471481 cleaning up AOtoMO transformation for RHF and UHF 2023-11-22 16:20:14 +01:00
Pierre-Francois Loos ebd00ae525 clean up print excitation energy 2023-11-22 10:07:23 +01:00
Pierre-Francois Loos 09a33729fe rename printing routines 2023-11-20 17:42:50 +01:00
Pierre-Francois Loos 11bdaf39b8 rename print GF2 2023-11-15 10:17:58 +01:00
Pierre-Francois Loos 5ccb8ebdc5 trying to fix collinearity test 2023-11-15 00:52:12 +01:00
Pierre-Francois Loos d22ee6a560 remove silly warning in print 2023-11-14 22:00:23 +01:00
Pierre-Francois Loos ff8557b684 modify print in test 2023-11-14 14:31:27 +01:00
Pierre-Francois Loos ce57b4b494 OK with tests for now 2023-11-13 18:43:43 +01:00
Pierre-Francois Loos 8a5e094278 include test in many different things... work on progress 2023-11-13 16:15:15 +01:00
Pierre-Francois Loos ef528e6a3c rename RMP routines and fix bug 2023-11-11 21:43:35 +01:00
Pierre-Francois Loos 821265a7aa rename AOtoMO and MOtoAO 2023-11-10 17:22:51 +01:00
Pierre-Francois Loos 94cc75309e AO <-> MO modifs 2023-11-08 22:58:55 +01:00
Pierre-Francois Loos 4c9841c5cd evGGF2 and evGGW 2023-10-27 13:56:53 +02:00
Pierre-Francois Loos a60aa8d8ee GMP3 and GG0F2 2023-10-27 13:35:10 +02:00
Pierre-Francois Loos 90508131e3 working on GHF 2023-10-26 09:35:48 +02:00
Pierre-Francois Loos 0b892dbe31 restructuration QuAcK for restricted and unrestricted branches 2023-10-25 21:38:20 +02:00
Pierre-Francois Loos 1be31c72f4 fix for real bug in AOtoMO transform for unrestricted case 2023-10-25 10:38:29 +02:00
Pierre-Francois Loos 665f494dd5 fix QP graph everywhere 2023-10-02 21:45:02 +02:00
Pierre-Francois Loos a3bff66372 change update of GF2 denominator 2023-09-07 15:37:19 +02:00
Pierre-Francois Loos 9f7a9f5c21 fix plot mistake 2023-08-24 11:18:12 +02:00
Pierre-Francois Loos f631f1711b modify print in GTeh 2023-08-22 22:30:11 +02:00
Antoine Marie ddb24ecf99 fixing openmp bugs and some warning 2023-08-21 10:54:33 +02:00
Pierre-Francois Loos 9e65d4a090 cleaning prints and fix bug in regularization 2023-08-01 21:32:57 +02:00
Pierre-Francois Loos e02624c646 regularization in GF2 2023-08-01 17:38:35 +02:00
Pierre-Francois Loos 0dfa3b0071 clean up in RPA 2023-07-31 16:01:12 +02:00
Pierre-Francois Loos e409b30699 fix printing bug 2023-07-30 22:14:28 +02:00
Pierre-Francois Loos 4576ee06c3 rename LR routines 2023-07-28 14:14:35 +02:00
Pierre-Francois Loos 6b56acf66b updating Z in QP roots 2023-07-27 21:23:40 +02:00
Pierre-Francois Loos ee0cb0fd6a fix root search 2023-07-27 17:43:18 +02:00
Pierre-Francois Loos 0a212628c3 fix memory leaks in ppBSE 2023-07-27 10:11:35 +02:00
Pierre-Francois Loos 91c6e7db40 ppBSE2@GF2 2023-07-25 10:46:56 +02:00
Pierre-Francois Loos f0dda32d67 ppBSE kernel 2023-07-24 15:01:54 +02:00
Pierre-Francois Loos 991e975f86 ppBSE@GF2 static kernels 2023-07-24 13:57:56 +02:00
Pierre-Francois Loos 2aa079ceb0 ppBSE@GF2 B block 2023-07-24 13:38:18 +02:00
Pierre-Francois Loos 4bb6dd20c5 ppBSE@GF2 C and D blocks 2023-07-24 13:02:24 +02:00
Pierre-Francois Loos eb59072a2c cleanup 2023-07-23 18:03:15 +02:00
Pierre-Francois Loos aa1d3c90bc module GF 2023-07-23 11:58:18 +02:00