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Added qmc group

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Anthony Scemama 2022-03-31 11:46:15 +02:00
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commit 6e887528d7
1 changed files with 41 additions and 11 deletions
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@ -5,14 +5,10 @@
This page contains information about the general structure of the This page contains information about the general structure of the
TREXIO library. The source code of the library can be automatically TREXIO library. The source code of the library can be automatically
generated based on the contents of the ~trex.json~ configuration file, generated based on the contents of the ~trex.json~ configuration file,
which itself is compiled from different sections (groups) presented which itself is generated from different sections (groups) presented
below. below.
For more information about the automatic generation on the source code All quantities are saved in TREXIO files in atomic units. The
or regarding possible modifications, please contact the TREXIO
developers.
All quantities are saved in TREXIO file in atomic units. The
dimensions of the arrays in the tables below are given in column-major dimensions of the arrays in the tables below are given in column-major
order (as in Fortran), and the ordering of the dimensions is reversed order (as in Fortran), and the ordering of the dimensions is reversed
in the produced ~trex.json~ configuration file as the library is in the produced ~trex.json~ configuration file as the library is
@ -21,19 +17,21 @@ written in C.
TREXIO currently supports ~int~, ~float~ and ~str~ types for both TREXIO currently supports ~int~, ~float~ and ~str~ types for both
single attributes and arrays. Note, that some attributes might have single attributes and arrays. Note, that some attributes might have
~dim~ type (e.g. ~num~ of the ~nucleus~ group). This type is treated ~dim~ type (e.g. ~num~ of the ~nucleus~ group). This type is treated
exactly the same as ~int~ with the only difference that ~dim~ exactly in the same way as ~int~ with the only difference that ~dim~
variables cannot be negative. This additional constraint is required variables cannot be negative. This additional constraint is required
because ~dim~ attributes are used internally to allocate memory and to because ~dim~ attributes are used internally to allocate memory and to
check array boundaries in the memory-safe API. Most of the times, the check array boundaries in the memory-safe API. Most of the times, the
~dim~ variables contain the ~num~ suffix. ~dim~ variables contain the ~num~ suffix.
In Fortran, the arrays are 1-based and in most other languages the In Fortran, arrays are 1-based and in most other languages the
arrays are 0-based. Hence, we introduce the ~index~ type which is an arrays are 0-based. Hence, we introduce the ~index~ type which is a
1-based ~int~ in the Fortran interface and 0-based otherwise. 1-based ~int~ in the Fortran interface and 0-based otherwise.
For sparse data structures such as electron replusion integrals, For sparse data structures such as electron replusion integrals,
the data can be too large to fit in memory and the data needs to be the data can be too large to fit in memory and the data needs to be
fetched using multiple function calls to perform I/O on buffers. fetched using multiple function calls to perform I/O on buffers.
For more information on how to read/write sparse data structures, see
the [[./examples.html][examples]].
#+begin_src python :tangle trex.json :exports none #+begin_src python :tangle trex.json :exports none
@ -685,7 +683,7 @@ prim_factor =
| ~2e_updn~ | ~float sparse~ | ~(mo.num, mo.num, mo.num, mo.num)~ | \uparrow\downarrow component of the two-body reduced density matrix | | ~2e_updn~ | ~float sparse~ | ~(mo.num, mo.num, mo.num, mo.num)~ | \uparrow\downarrow component of the two-body reduced density matrix |
| ~2e_dnup~ | ~float sparse~ | ~(mo.num, mo.num, mo.num, mo.num)~ | \downarrow\uparrow component of the two-body reduced density matrix | | ~2e_dnup~ | ~float sparse~ | ~(mo.num, mo.num, mo.num, mo.num)~ | \downarrow\uparrow component of the two-body reduced density matrix |
#+CALL: json(data=rdm, title="rdm", last=1) #+CALL: json(data=rdm, title="rdm")
#+RESULTS: #+RESULTS:
:results: :results:
@ -699,6 +697,38 @@ prim_factor =
, "2e_dndn" : [ "float sparse", [ "mo.num", "mo.num", "mo.num", "mo.num" ] ] , "2e_dndn" : [ "float sparse", [ "mo.num", "mo.num", "mo.num", "mo.num" ] ]
, "2e_updn" : [ "float sparse", [ "mo.num", "mo.num", "mo.num", "mo.num" ] ] , "2e_updn" : [ "float sparse", [ "mo.num", "mo.num", "mo.num", "mo.num" ] ]
, "2e_dnup" : [ "float sparse", [ "mo.num", "mo.num", "mo.num", "mo.num" ] ] , "2e_dnup" : [ "float sparse", [ "mo.num", "mo.num", "mo.num", "mo.num" ] ]
} ,
#+end_src
:end:
* Quantum Monte Carlo data (qmc group)
In quantum Monte Carlo calculations, the wave function is evaluated
at points of the 3N-dimensional space. Some algorithms require multiple
independent /walkers/, so it is possible to store multiple coordinates,
as well as some quantities evaluated at those points.
By convention, the electron coordinates contain first all the electrons
of $\uparrow$-spin and then all the $\downarrow$-spin.
#+name: qmc
| Variable | Type | Dimensions | Description |
|----------+---------+--------------------------+---------------------------------------|
| ~num~ | ~dim~ | | Number of 3N-dimensional points |
| ~point~ | ~float~ | ~(3, elec.num, qmc.num)~ | 3N-dimensional points |
| ~psi~ | ~float~ | ~(qmc.num)~ | Wave function evaluated at the points |
| ~e_loc~ | ~float~ | ~(qmc.num)~ | Local energy evaluated at the points |
#+CALL: json(data=qmc, title="qmc", last=1)
#+RESULTS:
:results:
#+begin_src python :tangle trex.json
"qmc": {
"num" : [ "dim" , [] ]
, "point" : [ "float", [ "qmc.num", "elec.num", "3" ] ]
, "psi" : [ "float", [ "qmc.num" ] ]
, "e_loc" : [ "float", [ "qmc.num" ] ]
} }
#+end_src #+end_src
:end: :end: