LCPQ
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quack
mirror of https://github.com/pfloos/quack
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272 Commits 5 Branches 1 Tag 18 MiB
Commit Graph

272 Commits

Author SHA1 Message Date
Anthony Scemama e88df333cf
Create LICENSE 2020-06-04 18:35:51 +02:00
Pierre-Francois Loos 2d02a4b694 new basis 2020-06-04 13:08:31 +02:00
Pierre-Francois Loos e4ce9dd9ba stop 2020-06-03 12:46:26 +02:00
Pierre-Francois Loos 8fd57515cc bug fix evGF2 2020-06-03 12:24:38 +02:00
Pierre-Francois Loos 4b3bb88b84 clean up GF 2020-06-03 12:06:16 +02:00
Pierre-Francois Loos ea78befb4f BSE2 debug done 2020-06-02 22:36:56 +02:00
Pierre-Francois Loos a011b3dfde fix TDA 2020-06-02 13:24:40 +02:00
Pierre-Francois Loos 862314e414 BSE2 2020-06-02 13:20:20 +02:00
Pierre-Francois Loos 434d5e9c52 BSE almost done 2020-06-01 22:01:53 +02:00
Pierre-Francois Loos 29294ef5a4 BSE almost done 2020-06-01 22:01:21 +02:00
Pierre-Francois Loos b72a23fc98 BSE2 2020-06-01 17:30:02 +02:00
Pierre-Francois Loos 9a0c7bfac7 problem minus sign 2020-06-01 17:26:52 +02:00
Pierre-Francois Loos 96207d9c58 problem minus sign solved 2020-06-01 17:14:42 +02:00
Pierre-Francois Loos 503cd430ae non dTDA 2020-06-01 11:36:50 +02:00
Pierre-Francois Loos 030435f90c non dTDA 2020-06-01 11:35:17 +02:00
Pierre-Francois Loos a02bebdd88 iterative dynamic correction for BSE 2020-05-21 16:13:52 +02:00
Pierre-Francois Loos 629a166e03 beyond TDA for dynamic BSE 2020-05-20 16:49:16 +02:00
Pierre-Francois Loos 0c6153de3f beyond TDA for dynamic BSE 2020-05-20 16:46:07 +02:00
Pierre-Francois Loos 61832f1259 GW gap warning and antiresonnant term 2020-05-15 13:08:07 +02:00
Pierre-Francois Loos 431eab634d saving eDFT 2020-05-05 16:45:10 +02:00
Pierre-Francois Loos d91631f73f Done with 3st ensemble 2020-04-27 23:04:00 +02:00
Pierre-Francois Loos 2ce6b12854 Three-state extension and MOM 2020-04-26 23:17:27 +02:00
Pierre-Francois Loos 54a938a909 switch to eDFT 2020-04-26 16:07:45 +02:00
Pierre-Francois Loos 2b44f1b294 more examples 2020-04-23 23:14:14 +02:00
Pierre-Francois Loos f38c07a444 dynamic screening in BSE 2020-04-23 23:13:44 +02:00
Pierre-Francois Loos 01e9f785c2 dynamic screening in BSE 2020-04-23 23:13:15 +02:00
Pierre-Francois Loos e855727d8a dyn corr for BSE 2020-04-22 09:55:58 +02:00
Pierre-Francois Loos a2c2eb32b5 dynamic correction 2020-04-22 00:39:52 +02:00
Pierre-Francois Loos 13b170fc2f star implementation of CISD 2020-04-20 12:28:19 +02:00
Pierre-Francois Loos 88c13a8ec9 more examples 2020-04-16 17:02:57 +02:00
Pierre-Francois Loos 2b0244e010 RS in GW 2020-04-16 17:02:01 +02:00
Pierre-Francois Loos a0b8383971 correct bug in evGW 2020-04-15 09:34:41 +02:00
Pierre-Francois Loos b5e4ded668 cleaning ppRPA 2020-04-15 08:53:02 +02:00
Pierre-Francois Loos cfc910fb26 lr from Toto 2020-04-14 15:59:34 +02:00
Pierre-Francois Loos 5441aa845a bug print 2020-04-13 23:05:19 +02:00
Pierre-Francois Loos 8433bf9281 bug print 2020-04-13 22:56:49 +02:00
Pierre-Francois Loos 57003acb75 faster orthogonalization in ppRPA 2020-04-13 20:13:38 +02:00
Pierre-Francois Loos 2f835304f7 evGT 2020-04-13 14:19:14 +02:00
Pierre-Francois Loos 26aa96f1e1 remove soG0T0 2020-04-13 11:35:32 +02:00
Pierre-Francois Loos b96ea676fd b4 removing soG0T0 2020-04-13 11:33:48 +02:00
Pierre-Francois Loos ca2186bc6f remove GIC print 2020-04-09 21:58:10 +02:00
Pierre-Francois Loos 4587d3ff5c update stretched H2 2020-04-09 14:31:50 +02:00
Pierre-Francois Loos e11d1a94dd GIC functional working 2020-04-06 23:34:49 +02:00
Pierre-Francois Loos 614bf19a9c B88 for ensemble starting implementation 2020-04-06 22:27:13 +02:00
Pierre-Francois Loos 192a6345de GIC functional 2020-04-06 19:40:42 +02:00
Pierre-Francois Loos 5a80b38685 individual energies for HF 2020-04-02 09:53:36 +02:00
Pierre-Francois Loos f39341ab82 hartree ind energy 2020-04-01 23:15:57 +02:00
Pierre-Francois Loos 2eddd491bf individual energies fixed at fucking last 2020-04-01 22:59:52 +02:00
Pierre-Francois Loos e7fa09cbd0 guess 2020-03-31 23:33:48 +02:00
Pierre-Francois Loos 196ac67c26 fix bug in LDA shift 2020-03-31 22:15:45 +02:00