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https://github.com/TREX-CoE/trexio.git
synced 2024-08-24 22:21:43 +02:00
Rename datatype buffer -> buffered
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7b95a0195a
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@ -499,7 +499,7 @@ def get_dtype_dict (dtype: str, target: str, rank = None, int_len_printf = None)
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f'group_{target}_format_scanf' : 'lf',
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f'group_{target}_py_dtype' : 'float'
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})
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elif 'buffer' in dtype:
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elif 'buffered' in dtype:
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dtype_dict.update({
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'default_prec' : '64',
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f'group_{target}_dtype' : 'double',
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@ -780,7 +780,7 @@ def split_dset_dict_detailed (datasets: dict) -> tuple:
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# split datasets in numeric- and string- based
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if 'str' in datatype:
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dset_string_dict[k] = tmp_dict
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elif 'buffer' in datatype:
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elif 'buffered' in datatype:
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dset_buffer_dict[k] = tmp_dict
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elif is_sparse:
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dset_sparse_dict[k] = tmp_dict
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34
trex.org
34
trex.org
@ -40,7 +40,7 @@ the [[./examples.html][examples]]. The ~sparse~ data representation implies the
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of indices and values.
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For the Configuration Interfaction (CI) and Configuration State Function (CSF)
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groups, the ~buffer~ data type is introduced, which allows similar incremental
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groups, the ~buffered~ data type is introduced, which allows similar incremental
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I/O as for ~sparse~ data but without the need to write indices of the sparse values.
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For determinant lists (integer bit fields), the ~special~ attribute is present in the type.
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@ -702,11 +702,11 @@ prim_factor =
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An illustration on how to read determinants is presented in the [[./examples.html][examples]].
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#+NAME: determinant
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| Variable | Type | Dimensions | Description |
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|---------------+----------------+---------------------+--------------------------------------------------------|
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| ~num~ | ~dim readonly~ | | Number of determinants |
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| ~list~ | ~int special~ | ~(determinant.num)~ | List of determinants as integer bit fields |
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| ~coefficient~ | ~float buffer~ | ~(determinant.num)~ | Coefficients of the determinants from the CI expansion |
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| Variable | Type | Dimensions | Description |
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|---------------+------------------+---------------------+--------------------------------------------------------|
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| ~num~ | ~dim readonly~ | | Number of determinants |
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| ~list~ | ~int special~ | ~(determinant.num)~ | List of determinants as integer bit fields |
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| ~coefficient~ | ~float buffered~ | ~(determinant.num)~ | Coefficients of the determinants from the CI expansion |
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#+CALL: json(data=determinant, title="determinant")
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@ -714,9 +714,9 @@ prim_factor =
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:results:
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#+begin_src python :tangle trex.json
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"determinant": {
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"num" : [ "dim readonly", [] ]
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, "list" : [ "int special" , [ "determinant.num" ] ]
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, "coefficient" : [ "float buffer", [ "determinant.num" ] ]
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"num" : [ "dim readonly" , [] ]
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, "list" : [ "int special" , [ "determinant.num" ] ]
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, "coefficient" : [ "float buffered", [ "determinant.num" ] ]
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} ,
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#+end_src
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:end:
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@ -738,11 +738,11 @@ prim_factor =
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the basis of Slater determinants.
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#+NAME: csf
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| Variable | Type | Dimensions | Description |
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|-------------------+----------------+-----------------------------+------------------------------------------------|
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| ~num~ | ~dim readonly~ | | Number of CSFs |
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| ~coefficient~ | ~float buffer~ | ~(csf.num)~ | Coefficients of the CSFs from the CI expansion |
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| ~det_coefficient~ | ~float sparse~ | ~(determinant.num,csf.num)~ | Projection on the determinant basis |
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| Variable | Type | Dimensions | Description |
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|-------------------+------------------+-----------------------------+------------------------------------------------|
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| ~num~ | ~dim readonly~ | | Number of CSFs |
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| ~coefficient~ | ~float buffered~ | ~(csf.num)~ | Coefficients of the CSFs from the CI expansion |
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| ~det_coefficient~ | ~float sparse~ | ~(determinant.num,csf.num)~ | Projection on the determinant basis |
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#+CALL: json(data=csf, title="csf")
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@ -750,9 +750,9 @@ prim_factor =
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:results:
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#+begin_src python :tangle trex.json
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"csf": {
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"num" : [ "dim readonly", [] ]
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, "coefficient" : [ "float buffer", [ "csf.num" ] ]
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, "det_coefficient" : [ "float sparse", [ "csf.num", "determinant.num" ] ]
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"num" : [ "dim readonly" , [] ]
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, "coefficient" : [ "float buffered", [ "csf.num" ] ]
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, "det_coefficient" : [ "float sparse" , [ "csf.num", "determinant.num" ] ]
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} ,
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#+end_src
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:end:
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