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doxide.yaml
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title: Public API documentation
description: |
This section describes the public API of `libstdlite`.
--8<-- "docs/includes/API.md"
output: docs/API
files:
- "include/*.h"
- "include/**/*.h"
- "app/*.h"
groups:
- name: logging
title: Logging and errors
description: |
Handling of log, of errors, and of error messages.
```c
#include <stdlite/logging.h>
```
Also contains function to signal warnings and debug messages.
By default `DEBUG_LVL=1 && LOG_LVL = 1`, which allows logs, errors and warnings to be printed.
To shut down every messages, use `stdl_set_debug_level(-1); stdl_set_log_level(-1);`.
- name: wavefunction
title: Wavefunction
description: |
Store the result of a QC calculation, which is the input for subsequent (s)TD-DFT calculations.
```c
#include <stdlite/wavefunction.h>
```
- name: basis
title: Basis set
description: |
Describe a set of basis functions, centered on atoms.
Also provide functions that computes expectation values (integrals) in AO basis.
```c
#include <stdlite/basis.h>
```
--8<-- "docs/includes/basis.md"
- name: context
title: Context handler
description: |
Setup and modify a calculation.
```c
#include <stdlite/context.h>
```
- name: property
title: Properties
description: |
Use the linear response vectors to compute some properties.
```c
#include <stdlite/property.h>
```
- name: response
title: Response functions
description: |
Solve the linear response problem or the Casida equation.
```c
#include <stdlite/response.h>
```
- name: helpers
title: Helpers functions and macros
description: |
Helpers functions and macros.
```c
#include <stdlite/helpers.h>
```
- name: utilities
title: Utilities
description: Utility functions, not directly required to use the library.
groups:
- name: lexer
title: Lexer
description: |
A character per character lexer, that assign types to certain kind of characters.
```c
#include <stdlite/utils/lexer.h>
```
- name: base_parser
title: Basic parser utilities
description: |
Basic parser utilities to extract strings, integers, and real numbers from files.
```c
#include <stdlite/utils/base_parser.h>
```
- name: qexp
title: Experimental quantities
description: |
Utilities to compute experimental quantities (generally from rotational averaging).
```c
#include <stdlite/utils/experimental_quantity.h>
```
--8<-- "docs/includes/experimental_quantity.md"
- name: fchk_parser
title: FCHK parser
description: |
Parser for the FCHK files generated by Gaussian.
FCHK stands for *formatted checkpoint*, for which the format is described in the "FChk File" tab of [this page](https://gaussian.com/interfacing/).
```c
#include <stdlite/utils/fchk_parser.h>
```
--8<-- "docs/includes/fchk_parser.md"
- name: matrix
title: Matrices
description: |
Utilities to work with matrices.
!!! note
+ For symmetric matrices (`sy`), it is generally assumed that the lower triangle part (`UPLO=L`) is provided, while the upper part might not be referenced.
+ Symmetry packed storage (`sp`) refers to the [lower triangle form](https://netlib.org/lapack/lug/node123.html) (`UPLO=L`), so: `[a_00, a_10, a_11, a_20, a_21, ..., a_NN]`.
```c
#include <stdlite/utils/matrix.h>
```
- name: molden_parser
title: MOLDEN file parser
description: |
Parser for MOLDEN file, a common container of QM results that can be generated by (or, sometimes, from) a bunch of quantum chemistry programs.
The [MOLDEN file format](https://www.theochem.ru.nl/molden/molden_format.html) originates from the [MOLDEN](https://www.theochem.ru.nl/molden/) program whose goal was to visualize molecular orbitals.
```c
#include <stdlite/utils/molden_parser.h>
```
--8<-- "docs/includes/molden_parser.md"
- name: permutations
title: Permutations
description: |
Deal with permutations.
```c
#include <stdlite/utils/permutations.h>
```
!!! warning
When using permutations on an array of structure, keep in mind [structure padding](https://www.geeksforgeeks.org/structure-member-alignment-padding-and-data-packing/), especially when removing duplicates.
```
- name: app
title: The application
description: API of `stdlite_run`.
groups:
- name: app_main
title: Miscellaneous
description: |
Helper function for the application.
```c
#include "app.h"
```
- name: user_input_handler
title: User input handler
description: |
Deals with all user inputs and convert that into requests.
```c
#include "user_input_handler.h"
```
- name: requests
title: Requests for response
description: |
Handle bare response and linear response vector requests.
```c
#include "response_requests.h"
```
- name: responses_handler
title: Responses handler
description: |
Deals with responses, by computing them.
```c
#include "responses_handler.h"
```
- name: log_property
title: Print out property
description: |
Print out (in log) the different properties
```c
#include "log_property.h"
```