1
0
mirror of https://github.com/TREX-CoE/qmckl.git synced 2024-12-22 20:36:01 +01:00
Commit Graph

23 Commits

Author SHA1 Message Date
1f3a08fa30 Avoid FPE in Jastrow GL 2023-08-23 14:32:33 +02:00
2a38543ba0 Avoid FPE in Jastrow 2023-08-23 13:58:51 +02:00
71d271572e Check values of type_nucl in Jastrow 2023-08-23 13:40:32 +02:00
5228c287ad Fix #110 2023-06-21 14:42:40 +02:00
dee0054c34 More compact error checking in Jastrow 2023-05-26 09:51:15 +02:00
e3f99d0030 Jastrow ee and en OK in QMC=Chem 2023-05-25 01:38:50 +02:00
edbe33f40f Updated tests for Jastrow with kappa=0.6 2023-05-25 01:12:05 +02:00
5c019b06e3 Fixed sign error in jastrow gradient 2023-05-24 12:41:45 +02:00
04d599649b Rewrote
qmckl_compute_jastrow_champ_factor_ee_gl_hpc
2023-05-24 11:32:23 +02:00
7987d6a18a Renamed deriv_e in to gl 2023-05-24 11:12:15 +02:00
19a0a4a675 Rewrote Jastrow ee 2023-05-23 13:49:26 +02:00
cfda515885 Improved HPC jastrow fee 2023-05-23 09:51:55 +02:00
92705b7c87 Debugging Jastrow 2023-05-22 19:15:17 +02:00
95b579dfc8 More flexibility in setting Jastrow 2023-05-19 16:35:05 +02:00
7bec8b7984 Improved HPC of jastrow deriv 2023-04-11 19:16:14 +02:00
b0bec3bc6c Improved HPC of jastrow deriv 2023-04-11 18:51:05 +02:00
5093b2c35c HPC version of qmckl_compute_jastrow_champ_factor_een_deriv_e 2023-04-11 16:20:56 +02:00
2153cfccf6 Optimized Jasrow 2023-03-31 19:58:30 +02:00
e4023b426e Fixed address sanitizer 2023-03-31 19:20:25 +02:00
5ae8828684 Jastrow OK 2023-03-31 14:41:32 +02:00
daddb57200 Total jastrow value 2023-03-31 13:37:35 +02:00
0c35d11165 Total value of the Jastrow 2023-03-30 18:17:33 +02:00
0c136ab950 Renamed Jastrow into Jastrow_champ 2023-03-30 17:07:11 +02:00