LCPQ
/
QCaml
mirror of https://gitlab.com/scemama/QCaml.git
10
1
Fork 0
Code Releases Activity
486 Commits 3 Branches 0 Tags 14 MiB
Commit Graph

29 Commits

Author SHA1 Message Date
Anthony Scemama c8b1170270 Added multipole integrals in run_integrals 2020-09-25 16:17:43 +02:00
Anthony Scemama 096e5fd454 Charge and multiplicity in run_integrals 2020-05-19 22:41:25 +02:00
Anthony Scemama 29eb18bc19 Renamed mu_erf into range_separation 2020-05-08 00:33:43 +02:00
Anthony Scemama 9660eed87f Preparing tests for Erf integrals 2020-03-26 16:24:41 +01:00
Anthony Scemama f865181e9e Updated run_integrals 2020-01-17 10:51:11 +01:00
Anthony Scemama 0462e19117 Removed duplicated code 2019-10-24 11:25:49 +02:00
Anthony Scemama d1efe67e5a Working on f12. 2019-05-07 17:00:44 +02:00
Anthony Scemama 0e34c3adca Separated 4, 3 and 2-idx integrals 2019-04-05 14:36:47 +02:00
Anthony Scemama bb0b52f4ea F12 integrals 2019-03-13 22:02:08 +01:00
Anthony Scemama ecf61058f9 S2 is programmed in CI 2019-02-22 19:19:11 +01:00
Anthony Scemama ccb4967993 Cleaned AO Basis 2019-02-20 18:24:44 +01:00
Anthony Scemama 8454863e91 Cleaned simulation 2019-02-20 18:15:15 +01:00
Anthony Scemama 9e5933f0d0 Introduced AOBasis 2018-06-13 17:49:58 +02:00
Anthony Scemama fd1b05c4ec Removed TRR 2018-02-23 00:58:54 +01:00
Anthony Scemama 23389acfc8 Hartree-Fock OK 2018-02-22 18:20:45 +01:00
Anthony Scemama 90481d296b TRR and Gc 2018-02-22 01:38:47 +01:00
Anthony Scemama 0455da3b46 Nuclear repulsion 2018-02-20 23:54:48 +01:00
Anthony Scemama 730f6a9e3f Introduces Simulation 2018-02-09 00:37:25 +01:00
Anthony Scemama 8b1b260c90 All one- and two- electron integrals OK 2018-02-06 17:39:14 +01:00
Anthony Scemama 666a4f4f69 Fixed ERI 2018-02-06 15:49:17 +01:00
Anthony Scemama db46395e4e Working on Nuc 2018-02-05 23:31:46 +01:00
Anthony Scemama 925cdf693f Working on Nuclear integrals 2018-02-03 23:26:20 +01:00
Anthony Scemama 9c9fc0a9e6 Small optimizations 2018-01-30 14:51:37 +01:00
Anthony Scemama 4a4809fc7e Inserted overlap 2018-01-22 23:19:24 +01:00
Anthony Scemama bba7b6e8e4 Optimizations 2018-01-19 20:20:19 +01:00
Anthony Scemama 73c8e48731 Optimized ERIs 2018-01-19 03:14:06 +01:00
Anthony Scemama e3e16bd5bd Pretty printing 2018-01-18 17:39:10 +01:00
Anthony Scemama 72eb1ce5c3 Added Angstrom 2018-01-18 14:56:08 +01:00
Anthony Scemama 0687671098 Working on input 2018-01-18 00:21:05 +01:00