Anthony Scemama
b91c9ebad1
Merge Anouar ( #69 )
...
* Converter for Pyscf
* Scripts to read integrals and metadata and generates fake ezfio
* update README
* Trying to fix jbuilder bug in OCaml installation
* Do AO->MO transformation from pyscf in QP
* Optimization of reader due to format creux
* Optimization of reader due to format creux 2
2018-05-07 12:06:25 +02:00
db72510ce4
Python2
2018-05-02 19:52:23 +02:00
e8df53857a
Fixed QMCPack pseudo bug
2017-12-19 22:19:29 +01:00
f838765834
Multi-state modification for qmcpack
2017-12-19 18:27:39 +01:00
e77c7a5244
Increase precision in MOs for qmcpack
2017-07-19 23:35:00 +00:00
23ab125883
Fixed QMCPACK interface
2017-07-15 18:06:20 +02:00
Thomas Applencourt
a8edfa0490
Update qp_convert_qmcpack_to_ezfio.py
2017-07-14 22:52:27 -05:00
Thomas Applencourt
68e9657a7a
Update qp_convert_qmcpack_to_ezfio.py
2017-07-14 22:47:55 -05:00
Thomas Applencourt
1a2e605d08
Update qp_convert_qmcpack_to_ezfio.py
2017-07-14 22:27:35 -05:00
Thomas Applencourt
8c341dde9e
Update qp_convert_qmcpack_to_ezfio.py
2017-07-14 20:09:13 -05:00
Thomas Applencourt
727b79bcab
Update qp_convert_qmcpack_to_ezfio.py
2017-07-14 19:20:10 -05:00
Anthony Scemama
f3b2bea214
Merged QMC modules ( #208 )
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* Fixed mmap
* Truncated wf a la QMC=Chem
* Merged QmcChem and qmcpack modules
2017-07-12 23:58:45 +02:00
