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qmcpack/tests/converter/test_Bi_dirac
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Shiv Upadhyay 95c4640e42
Improve determinant list signed integer handling (#4355) 
* Fix type + Format

* Add type check to determinant_tools script and generalize alpha/beta groups.

* Use unsigned integers in multidet h5 files

* determinant_tools transforms CI vecs to uint64

p utils/determinants_tools.py tests/molecules/LiH_ae_MSD/QuantumPackage/LiH.orbs.h5 --transform
Example on LiH_ae_MSD
2166c2166
<          DATATYPE  H5T_STD_I64LE
---
>          DATATYPE  H5T_STD_U64LE
2701c2701
<          (532,0): -9223372036854775807, 0,
---
>          (532,0): 9223372036854775809, 0,
3111c3111
<          (942,0): -9223372036854775807, 0,
---
>          (942,0): 9223372036854775809, 0,
3243c3243
<          (1074,0): -9223372036854775807, 0,
---
>          (1074,0): 9223372036854775809, 0,
3659c3659
<          DATATYPE  H5T_STD_I64LE
---
>          DATATYPE  H5T_STD_U64LE
4194c4194
<          (532,0): -9223372036854775807, 0,
---
>          (532,0): 9223372036854775809, 0,
4605c4605
<          (943,0): -9223372036854775807, 0,
---
>          (943,0): 9223372036854775809, 0,
4737c4737
<          (1075,0): -9223372036854775807, 0,
---
>          (1075,0): 9223372036854775809, 0,

* Transform test inputs

* Always transform in determinant_tools if the file contains signed integers

* Ammended docs

* revert to transform flag in determinant_tools.py

* Add functions to check the type a dataset in hdf file

* Check that the CI vectors are stored as uint64 in the HDF5 file

* Update hdf5 to have unsigned determinants

* Converters should use uint64_t
 		2023-02-13 18:20:37 +00:00
..
Bi.mol add converter for DIRAC to convert4qmc (#3325) 2021-08-02 17:52:12 -04:00
df.inp update unit and converter tests to reflect changes in MSD for dirac 2021-10-04 14:04:21 -06:00
df_Bi.out update unit and converter tests to reflect changes in MSD for dirac 2021-10-04 14:04:21 -06:00
gold.orbs.h5 Improve determinant list signed integer handling (#4355) 2023-02-13 18:20:37 +00:00
gold.qmc.in-wfnoj.xml add converter for DIRAC to convert4qmc (#3325) 2021-08-02 17:52:12 -04:00
gold.structure.xml add converter for DIRAC to convert4qmc (#3325) 2021-08-02 17:52:12 -04:00
gold.wfnoj.xml update unit and converter tests to reflect changes in MSD for dirac 2021-10-04 14:04:21 -06:00