LCPQ
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qmcchem
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qmcchem/src
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Francois Coppens 9d7c73ace4 First attempt at replacing SM-calls to QMCKL/SMW calls. 
- Doing QMCkl/SM_slagels splitting of a single SM update works.

TODO:
- Make it more efficient in terms of array handling
- Restructure calling routing above so all updates can be sent to QMCKL/SMW in one go.
 		2021-10-11 15:38:12 +02:00
..
AO New IRPF90 2017-06-14 01:11:26 +02:00
JASTROW Integrated Jastrow Mu 2021-07-31 11:33:20 +02:00
MAIN DMC dressing 2021-08-24 17:45:47 +02:00
PROPERTIES Fixed dmc_dress 2021-09-07 18:48:30 +02:00
QMCkl Fixed compilation 2021-09-27 11:18:14 +02:00
SAMPLING Fixed exploding energies with pseudos 2020-05-11 13:49:07 +02:00
TOOLS More precise Ylm 2020-05-24 03:02:00 +02:00
ZMQ Jastrow optimization script 2020-05-04 12:13:06 +02:00
qmckl@8535e3c0b5 First attempt at replacing SM-calls to QMCKL/SMW calls. 2021-10-11 15:38:12 +02:00
.gitignore Fixed Makefiles 2019-10-01 09:36:29 +02:00
Makefile Fixed Makefiles 2019-10-01 09:36:29 +02:00
constants.F Added some .irp.f files 2015-12-19 03:29:52 +01:00
det.irp.f First attempt at replacing SM-calls to QMCKL/SMW calls. 2021-10-11 15:38:12 +02:00
electrons.irp.f Removed padding in sparse_full_mv 2016-06-03 14:14:27 +02:00
ezfio_interface.irp.f Added Jastrow mu (giner) 2021-07-30 18:15:13 +02:00
finish.irp.f Added some .irp.f files 2015-12-19 03:29:52 +01:00
mo.irp.f DIR -> OMP 2021-05-31 14:01:33 +02:00
mo_point.irp.f Added some .irp.f files 2015-12-19 03:29:52 +01:00
nuclei.irp.f Changed norm of MOs when the fitcusp is used 2016-03-17 15:41:47 +01:00
point.irp.f Added some .irp.f files 2015-12-19 03:29:52 +01:00
prepare_walkers.irp.f Better prepare_walkers 2016-03-29 15:20:03 +02:00
properties.py Updates 2019-07-01 11:32:01 +02:00
pseudo.irp.f More precise Ylm 2020-05-24 03:02:00 +02:00
psi.irp.f Fixed dmc_dress 2021-09-07 18:48:30 +02:00
simulation.irp.f Removed use qmckl from simulation. 2021-09-23 15:31:28 +02:00
svd.irp.f keep svd coefs 2021-06-29 15:56:10 +02:00
types.F Integrated Jastrow Mu 2021-07-31 11:33:20 +02:00
wf.irp.f Fast SVD 2021-06-21 14:30:29 +02:00