LCPQ
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quack
mirror of https://github.com/pfloos/quack
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87 Commits

Author SHA1 Message Date
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 337a950172 cleanup again in print 2023-11-27 23:25:10 +01:00
Pierre-Francois Loos 05d11b3f26 fix bug in AOtoMO transform for UHF 2023-11-22 14:54:05 +01:00
Pierre-Francois Loos ebd00ae525 clean up print excitation energy 2023-11-22 10:07:23 +01:00
Pierre-Francois Loos f30c5a9cb1 there is a bug in UG0W0 2023-11-20 21:34:08 +01:00
Pierre-Francois Loos ff8557b684 modify print in test 2023-11-14 14:31:27 +01:00
Pierre-Francois Loos 0bb137ed57 crGRPA 2023-11-14 13:50:53 +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 436231df11 introduce test in MP and RPA 2023-11-11 23:00:00 +01:00
Pierre-Francois Loos 717138f363 starting cleaning up the unrestricted branch 2023-11-10 14:37:49 +01:00
Pierre-Francois Loos a60aa8d8ee GMP3 and GG0F2 2023-10-27 13:35:10 +02:00
Pierre-Francois Loos c7093e0c2c BSE@GHF 2023-10-26 23:28:53 +02:00
Pierre-Francois Loos 5b8c0d542c post-GHF methods 2023-10-26 18:00:16 +02:00
Pierre-Francois Loos 0b892dbe31 restructuration QuAcK for restricted and unrestricted branches 2023-10-25 21:38:20 +02:00
Pierre-Francois Loos 0dfa3b0071 clean up in RPA 2023-07-31 16:01:12 +02:00
Pierre-Francois Loos 68e6f02ae2 clean print excitations 2023-07-28 14:35:14 +02:00
Pierre-Francois Loos 4576ee06c3 rename LR routines 2023-07-28 14:14:35 +02:00
Pierre-Francois Loos eee5f6bac8 rename UGW routines 2023-07-27 21:59:18 +02:00
Pierre-Francois Loos ed08450661 RPA module 2023-07-23 11:16:42 +02:00
Pierre-Francois Loos 3a18f3e28a rename UAC routines 2023-07-22 19:41:45 +02:00
Pierre-Francois Loos c476b258ff rename ULR routines 2023-07-21 13:04:29 +02:00
Pierre-Francois Loos a2c38aa03b remove COHSEX and modify phLR in GW routines 2023-07-18 14:59:18 +02:00
Pierre-Francois Loos 092a3f5e6d OK with LR in RPA routines 2023-07-18 11:53:38 +02:00
Pierre-Francois Loos 266be65f2e OK for ppLR 2023-07-18 09:59:25 +02:00
Pierre-Francois Loos 8c0a682aed rename ACFDT routines 2023-07-17 15:17:25 +02:00
Pierre-Francois Loos 1f8dcf8db5 rename ACFDT routines 2023-07-17 15:17:02 +02:00
Pierre-Francois Loos 760e5ebb8d clean up ppACFDT 2023-07-17 14:50:16 +02:00
Pierre-Francois Loos ae540679cd more renaming 2023-07-12 23:16:37 +02:00
Pierre-Francois Loos 69faf94a4f renaming again 2023-07-12 22:56:20 +02:00
Pierre-Francois Loos 76bc19504d rename LR matrices 2023-07-12 22:37:04 +02:00
Pierre-Francois Loos d207fb5173 renaming LR routines and fix bug in Z GW 2023-07-12 13:34:10 +02:00
Pierre-Francois Loos 86ae96511b rename GW routines 2023-07-04 10:51:03 +02:00
Pierre-Francois Loos 812721e5d9 rename GTpp routines 2023-07-04 10:32:47 +02:00
Pierre-Francois Loos af5d4f4226 fixing antoine 2023-07-02 16:21:14 +02:00
Antoine Marie 545b5fb5e2 trying to fix diverging version 2023-06-30 16:47:26 +02:00
Antoine Marie 552005f910 dgemm instead of matmul for nVV matrix multiplication in sort_ppRPA.f90 2023-06-14 16:53:16 +02:00
Pierre-Francois Loos 5a561e0ed9 update eDFT module 2022-11-28 10:52:06 +01:00
Pierre-Francois Loos 96621bd038 adding routines for MBPT vs CC 2022-09-28 16:09:09 +02:00
Pierre-Francois Loos 1f2f6634bb DIP- and DEA-EOM-CCD 2022-09-27 14:07:31 +02:00
Pierre-Francois Loos 68008e5738 working on ppBSE@GT 2022-09-09 21:48:50 +02:00
Pierre-Francois Loos 13ed518704 correct a few bugs in ppBSE 2022-08-17 16:53:59 +02:00
Pierre-Francois Loos 3acc640eee excitation vectors for ppRPA and ppBSE 2022-08-17 15:52:13 +02:00
EnzoMonino 86f501cb78 ppURPA 2022-02-15 13:51:18 +01:00
Pierre-Francois Loos 21c1ceb975 fix ACFDT for Tmatrix 2022-02-03 10:05:58 +01:00
Pierre-Francois Loos a1e81ab7e5 clean BSE2 2022-02-01 11:42:31 +01:00
Pierre-Francois Loos f7718c8ab1 clean linear response and static BSE2 kernel 2022-01-31 13:19:42 +01:00
EnzoMonino 23e520cea9 ppURPA cleaner 2022-01-29 13:51:06 +01:00
EnzoMonino 0924ce1b3d clean ppURPA 2022-01-29 11:47:35 +01:00
Pierre-Francois Loos 3ecf94bbc9 debugging BSE@GT 2022-01-05 12:46:59 +01:00