mirror of
https://github.com/TREX-CoE/qmckl.git
synced 2025-01-03 10:06:09 +01:00
Better org-mode for documentation
This commit is contained in:
parent
ccc1b835d1
commit
09a6402783
175
src/README.org
175
src/README.org
@ -93,126 +93,117 @@ rm ${nb}.md
|
|||||||
|
|
||||||
Coding style can be automatically checked with [[https://clang.llvm.org/docs/ClangFormat.html][clang-format]].
|
Coding style can be automatically checked with [[https://clang.llvm.org/docs/ClangFormat.html][clang-format]].
|
||||||
|
|
||||||
* Design of the library
|
** Design of the library
|
||||||
|
|
||||||
The proposed API should allow the library to:
|
The proposed API should allow the library to:
|
||||||
- deal with memory transfers between CPU and accelerators
|
- deal with memory transfers between CPU and accelerators
|
||||||
- use different levels of floating-point precision
|
- use different levels of floating-point precision
|
||||||
|
|
||||||
We chose a multi-layered design with low-level and high-level
|
We chose a multi-layered design with low-level and high-level
|
||||||
functions (see below).
|
functions (see below).
|
||||||
|
|
||||||
** Naming conventions
|
*** Naming conventions
|
||||||
|
|
||||||
Use =qmckl_= as a prefix for all exported functions and variables.
|
Use =qmckl_= as a prefix for all exported functions and variables.
|
||||||
All exported header files should have a filename with the prefix
|
All exported header files should have a filename with the prefix
|
||||||
=qmckl_=.
|
=qmckl_=.
|
||||||
|
|
||||||
If the name of the org-mode file is =xxx.org=, the name of the
|
If the name of the org-mode file is =xxx.org=, the name of the
|
||||||
produced C files should be =xxx.c= and =xxx.h= and the name of the
|
produced C files should be =xxx.c= and =xxx.h= and the name of the
|
||||||
produced Fortran files should be =xxx.f90=
|
produced Fortran files should be =xxx.f90=
|
||||||
|
|
||||||
Arrays are in uppercase and scalars are in lowercase.
|
Arrays are in uppercase and scalars are in lowercase.
|
||||||
|
|
||||||
** Application programming interface
|
*** Application programming interface
|
||||||
|
|
||||||
The application programming interface (API) is designed to be
|
The application programming interface (API) is designed to be
|
||||||
compatible with the C programming language (not C++), to ensure
|
compatible with the C programming language (not C++), to ensure
|
||||||
that the library will be easily usable in any language.
|
that the library will be easily usable in any language.
|
||||||
This implies that only the following data types are allowed in the API:
|
This implies that only the following data types are allowed in the API:
|
||||||
|
|
||||||
- 32-bit and 64-bit floats and arrays (=real= and =double=)
|
- 32-bit and 64-bit floats and arrays (=real= and =double=)
|
||||||
- 32-bit and 64-bit integers and arrays (=int32_t= and =int64_t=)
|
- 32-bit and 64-bit integers and arrays (=int32_t= and =int64_t=)
|
||||||
- Pointers should be represented as 64-bit integers (even on
|
- Pointers should be represented as 64-bit integers (even on
|
||||||
32-bit architectures)
|
32-bit architectures)
|
||||||
- ASCII strings are represented as a pointers to a character arrays
|
- ASCII strings are represented as a pointers to a character arrays
|
||||||
and terminated by a zero character (C convention).
|
and terminated by a zero character (C convention).
|
||||||
|
|
||||||
Complex numbers can be represented by an array of 2 floats.
|
Complex numbers can be represented by an array of 2 floats.
|
||||||
|
|
||||||
# TODO : Link to repositories for bindings
|
# TODO : Link to repositories for bindings
|
||||||
To facilitate the use in other languages than C, we provide some
|
To facilitate the use in other languages than C, we provide some
|
||||||
bindings in other languages in other repositories.
|
bindings in other languages in other repositories.
|
||||||
|
|
||||||
** Global state
|
*** Global state
|
||||||
|
|
||||||
Global variables should be avoided in the library, because it is
|
Global variables should be avoided in the library, because it is
|
||||||
possible that one single program needs to use multiple instances of
|
possible that one single program needs to use multiple instances of
|
||||||
the library. To solve this problem we propose to use a pointer to a
|
the library. To solve this problem we propose to use a pointer to a
|
||||||
=context= variable, built by the library with the
|
=context= variable, built by the library with the
|
||||||
=qmckl_context_create= function. The =context= contains the global
|
=qmckl_context_create= function. The =context= contains the global
|
||||||
state of the library, and is used as the first argument of many
|
state of the library, and is used as the first argument of many
|
||||||
QMCkl functions.
|
QMCkl functions.
|
||||||
|
|
||||||
Modifying the state is done by setters and getters, prefixed
|
Modifying the state is done by setters and getters, prefixed
|
||||||
by =qmckl_context_set_= an =qmckl_context_get_=.
|
by =qmckl_context_set_= an =qmckl_context_get_=.
|
||||||
When a context variable is modified by a setter, a copy of the old
|
When a context variable is modified by a setter, a copy of the old
|
||||||
data structure is made and updated, and the pointer to the new data
|
data structure is made and updated, and the pointer to the new data
|
||||||
structure is returned, such that the old contexts can still be
|
structure is returned, such that the old contexts can still be
|
||||||
accessed.
|
accessed.
|
||||||
It is also possible to modify the state in an impure fashion, using
|
It is also possible to modify the state in an impure fashion, using
|
||||||
the =qmckl_context_update_= functions.
|
the =qmckl_context_update_= functions.
|
||||||
The context and its old versions can be destroyed with
|
The context and its old versions can be destroyed with
|
||||||
=qmckl_context_destroy=.
|
=qmckl_context_destroy=.
|
||||||
|
|
||||||
** Low-level functions
|
*** Low-level functions
|
||||||
|
|
||||||
Low-level functions are very simple functions which are leaves of the
|
Low-level functions are very simple functions which are leaves of the
|
||||||
function call tree (they don't call any other QMCkl function).
|
function call tree (they don't call any other QMCkl function).
|
||||||
|
|
||||||
This functions are /pure/, and unaware of the QMCkl =context=. They are
|
This functions are /pure/, and unaware of the QMCkl =context=. They are
|
||||||
not allowed to allocate/deallocate memory, and if they need
|
not allowed to allocate/deallocate memory, and if they need
|
||||||
temporary memory it should be provided in input.
|
temporary memory it should be provided in input.
|
||||||
|
|
||||||
** High-level functions
|
*** High-level functions
|
||||||
|
|
||||||
High-level functions are at the top of the function call tree.
|
High-level functions are at the top of the function call tree.
|
||||||
They are able to choose which lower-level function to call
|
They are able to choose which lower-level function to call
|
||||||
depending on the required precision, and do the corresponding type
|
depending on the required precision, and do the corresponding type
|
||||||
conversions.
|
conversions.
|
||||||
These functions are also responsible for allocating temporary
|
These functions are also responsible for allocating temporary
|
||||||
storage, to simplify the use of accelerators.
|
storage, to simplify the use of accelerators.
|
||||||
|
|
||||||
The high-level functions should be pure, unless the introduction of
|
The high-level functions should be pure, unless the introduction of
|
||||||
non-purity is justified. All the side effects should be made in the
|
non-purity is justified. All the side effects should be made in the
|
||||||
=context= variable.
|
=context= variable.
|
||||||
|
|
||||||
# TODO : We need an identifier for impure functions
|
# TODO : We need an identifier for impure functions
|
||||||
|
|
||||||
** Numerical precision
|
*** Numerical precision
|
||||||
|
|
||||||
The number of bits of precision required for a function should be
|
The number of bits of precision required for a function should be
|
||||||
given as an input of low-level computational functions. This input will
|
given as an input of low-level computational functions. This input will
|
||||||
be used to define the values of the different thresholds that might
|
be used to define the values of the different thresholds that might
|
||||||
be used to avoid computing unnecessary noise.
|
be used to avoid computing unnecessary noise.
|
||||||
High-level functions will use the precision specified in the
|
High-level functions will use the precision specified in the
|
||||||
=context= variable.
|
=context= variable.
|
||||||
|
|
||||||
* Algorithms
|
** Algorithms
|
||||||
|
|
||||||
Reducing the scaling of an algorithm usually implies also reducing
|
Reducing the scaling of an algorithm usually implies also reducing
|
||||||
its arithmetic complexity (number of flops per byte). Therefore,
|
its arithmetic complexity (number of flops per byte). Therefore,
|
||||||
for small sizes \(\mathcal{O}(N^3)\) and \(\mathcal{O}(N^2)\) algorithms
|
for small sizes \(\mathcal{O}(N^3)\) and \(\mathcal{O}(N^2)\) algorithms
|
||||||
are better adapted than linear scaling algorithms.
|
are better adapted than linear scaling algorithms.
|
||||||
As QMCkl is a general purpose library, multiple algorithms should
|
As QMCkl is a general purpose library, multiple algorithms should
|
||||||
be implemented adapted to different problem sizes.
|
be implemented adapted to different problem sizes.
|
||||||
|
|
||||||
* Rules for the API
|
** Rules for the API
|
||||||
|
|
||||||
- =stdint= should be used for integers (=int32_t=, =int64_t=)
|
- =stdint= should be used for integers (=int32_t=, =int64_t=)
|
||||||
- integers used for counting should always be =int64_t=
|
- integers used for counting should always be =int64_t=
|
||||||
- floats should be by default =double=, unless explicitly mentioned
|
- floats should be by default =double=, unless explicitly mentioned
|
||||||
- pointers are converted to =int64_t= to increase portability
|
- pointers are converted to =int64_t= to increase portability
|
||||||
|
|
||||||
* Documentation
|
* Documentation
|
||||||
|
|
||||||
- [[./qmckl.org][Main QMCkl header file]]
|
|
||||||
- [[./qmckl_memory.org][Memory management]]
|
|
||||||
- [[./qmckl_context.org][Context]]
|
|
||||||
- [[./qmckl_distance.org][Distance]]
|
|
||||||
- [[./qmckl_ao.org][Atomic orbitals]]
|
|
||||||
|
|
||||||
* Acknowledgments
|
|
||||||
|
|
||||||
[[https://trex-coe.eu/sites/default/files/inline-images/euflag.jpg]]
|
|
||||||
[[https://trex-coe.eu][TREX: Targeting Real Chemical Accuracy at the Exascale]] project has received funding from the European Union’s Horizon 2020 - Research and Innovation program - under grant agreement no. 952165. The content of this document does not represent the opinion of the European Union, and the European Union is not responsible for any use that might be made of such content.
|
|
||||||
|
|||||||
@ -1,63 +1,63 @@
|
|||||||
* QMCKL header file
|
** =qmckl.h= header file
|
||||||
|
|
||||||
This file produces the =qmckl.h= header file, which is to be included
|
This file produces the =qmckl.h= header file, which is to be included
|
||||||
when qmckl functions are used.
|
when qmckl functions are used.
|
||||||
|
|
||||||
We also create here the =qmckl_f.f90= which is the Fortran interface file.
|
We also create here the =qmckl_f.f90= which is the Fortran interface file.
|
||||||
|
|
||||||
** Top of header files :noexport:
|
*** Top of header files :noexport:
|
||||||
|
|
||||||
#+BEGIN_SRC C :tangle qmckl.h
|
#+BEGIN_SRC C :tangle qmckl.h
|
||||||
#ifndef QMCKL_H
|
#ifndef QMCKL_H
|
||||||
#define QMCKL_H
|
#define QMCKL_H
|
||||||
#include <stdlib.h>
|
#include <stdlib.h>
|
||||||
#include <stdint.h>
|
#include <stdint.h>
|
||||||
#+END_SRC
|
#+END_SRC
|
||||||
|
|
||||||
#+BEGIN_SRC f90 :tangle qmckl_f.f90
|
#+BEGIN_SRC f90 :tangle qmckl_f.f90
|
||||||
module qmckl
|
module qmckl
|
||||||
use, intrinsic :: iso_c_binding
|
use, intrinsic :: iso_c_binding
|
||||||
#+END_SRC
|
#+END_SRC
|
||||||
|
|
||||||
The bottoms of the files are located in the [[qmckl_footer.org]] file.
|
The bottoms of the files are located in the [[qmckl_footer.org]] file.
|
||||||
|
|
||||||
** Constants
|
*** Constants
|
||||||
|
|
||||||
*** Success/failure
|
**** Success/failure
|
||||||
|
|
||||||
These are the codes returned by the functions to indicate success
|
These are the codes returned by the functions to indicate success
|
||||||
or failure. All such functions should have as a return type =qmckl_exit_code=.
|
or failure. All such functions should have as a return type =qmckl_exit_code=.
|
||||||
|
|
||||||
#+BEGIN_SRC C :comments org :tangle qmckl.h
|
#+BEGIN_SRC C :comments org :tangle qmckl.h
|
||||||
#define QMCKL_SUCCESS 0
|
#define QMCKL_SUCCESS 0
|
||||||
#define QMCKL_FAILURE 1
|
#define QMCKL_FAILURE 1
|
||||||
|
|
||||||
typedef int32_t qmckl_exit_code;
|
typedef int32_t qmckl_exit_code;
|
||||||
typedef int64_t qmckl_context ;
|
typedef int64_t qmckl_context ;
|
||||||
|
|
||||||
#+END_SRC
|
#+END_SRC
|
||||||
|
|
||||||
#+BEGIN_SRC f90 :comments org :tangle qmckl_f.f90
|
#+BEGIN_SRC f90 :comments org :tangle qmckl_f.f90
|
||||||
integer, parameter :: QMCKL_SUCCESS = 0
|
integer, parameter :: QMCKL_SUCCESS = 0
|
||||||
integer, parameter :: QMCKL_FAILURE = 0
|
integer, parameter :: QMCKL_FAILURE = 0
|
||||||
#+END_SRC
|
#+END_SRC
|
||||||
|
|
||||||
*** Precision-related constants
|
**** Precision-related constants
|
||||||
|
|
||||||
Controlling numerical precision enables optimizations. Here, the
|
Controlling numerical precision enables optimizations. Here, the
|
||||||
default parameters determining the target numerical precision and
|
default parameters determining the target numerical precision and
|
||||||
range are defined.
|
range are defined.
|
||||||
|
|
||||||
#+BEGIN_SRC C :comments org :tangle qmckl.h
|
#+BEGIN_SRC C :comments org :tangle qmckl.h
|
||||||
#define QMCKL_DEFAULT_PRECISION 53
|
#define QMCKL_DEFAULT_PRECISION 53
|
||||||
#define QMCKL_DEFAULT_RANGE 11
|
#define QMCKL_DEFAULT_RANGE 11
|
||||||
#+END_SRC
|
#+END_SRC
|
||||||
|
|
||||||
#+BEGIN_SRC f90 :comments org :tangle qmckl_f.f90
|
#+BEGIN_SRC f90 :comments org :tangle qmckl_f.f90
|
||||||
integer, parameter :: QMCKL_DEFAULT_PRECISION = 53
|
integer, parameter :: QMCKL_DEFAULT_PRECISION = 53
|
||||||
integer, parameter :: QMCKL_DEFAULT_RANGE = 11
|
integer, parameter :: QMCKL_DEFAULT_RANGE = 11
|
||||||
#+END_SRC
|
#+END_SRC
|
||||||
|
|
||||||
|
|
||||||
# -*- mode: org -*-
|
# -*- mode: org -*-
|
||||||
# vim: syntax=c
|
# vim: syntax=c
|
||||||
|
|||||||
306
src/qmckl_ao.org
306
src/qmckl_ao.org
@ -1,79 +1,79 @@
|
|||||||
* Atomic Orbitals
|
** Atomic Orbitals
|
||||||
|
|
||||||
|
|
||||||
This files contains all the routines for the computation of the
|
This files contains all the routines for the computation of the
|
||||||
values, gradients and Laplacian of the atomic basis functions.
|
values, gradients and Laplacian of the atomic basis functions.
|
||||||
|
|
||||||
3 files are produced:
|
3 files are produced:
|
||||||
- a source file : =qmckl_ao.f90=
|
- a source file : =qmckl_ao.f90=
|
||||||
- a C test file : =test_qmckl_ao.c=
|
- a C test file : =test_qmckl_ao.c=
|
||||||
- a Fortran test file : =test_qmckl_ao_f.f90=
|
- a Fortran test file : =test_qmckl_ao_f.f90=
|
||||||
|
|
||||||
** Test :noexport:
|
*** Test :noexport:
|
||||||
#+BEGIN_SRC C :tangle test_qmckl_ao.c
|
#+BEGIN_SRC C :tangle test_qmckl_ao.c
|
||||||
#include <math.h>
|
#include <math.h>
|
||||||
#include "qmckl.h"
|
#include "qmckl.h"
|
||||||
#include "munit.h"
|
#include "munit.h"
|
||||||
MunitResult test_qmckl_ao() {
|
MunitResult test_qmckl_ao() {
|
||||||
qmckl_context context;
|
qmckl_context context;
|
||||||
context = qmckl_context_create();
|
context = qmckl_context_create();
|
||||||
#+END_SRC
|
#+END_SRC
|
||||||
|
|
||||||
** Polynomials
|
*** Polynomials
|
||||||
|
|
||||||
\[
|
\[
|
||||||
P_l(\mathbf{r},\mathbf{R}_i) = (x-X_i)^a (y-Y_i)^b (z-Z_i)^c
|
P_l(\mathbf{r},\mathbf{R}_i) = (x-X_i)^a (y-Y_i)^b (z-Z_i)^c
|
||||||
\]
|
\]
|
||||||
\begin{eqnarray*}
|
\begin{eqnarray*}
|
||||||
\frac{\partial }{\partial x} P_l\left(\mathbf{r},\mathbf{R}_i \right) & = & a (x-X_i)^{a-1} (y-Y_i)^b (z-Z_i)^c \\
|
\frac{\partial }{\partial x} P_l\left(\mathbf{r},\mathbf{R}_i \right) & = & a (x-X_i)^{a-1} (y-Y_i)^b (z-Z_i)^c \\
|
||||||
\frac{\partial }{\partial y} P_l\left(\mathbf{r},\mathbf{R}_i \right) & = & b (x-X_i)^a (y-Y_i)^{b-1} (z-Z_i)^c \\
|
\frac{\partial }{\partial y} P_l\left(\mathbf{r},\mathbf{R}_i \right) & = & b (x-X_i)^a (y-Y_i)^{b-1} (z-Z_i)^c \\
|
||||||
\frac{\partial }{\partial z} P_l\left(\mathbf{r},\mathbf{R}_i \right) & = & c (x-X_i)^a (y-Y_i)^b (z-Z_i)^{c-1} \\
|
\frac{\partial }{\partial z} P_l\left(\mathbf{r},\mathbf{R}_i \right) & = & c (x-X_i)^a (y-Y_i)^b (z-Z_i)^{c-1} \\
|
||||||
\end{eqnarray*}
|
\end{eqnarray*}
|
||||||
\begin{eqnarray*}
|
\begin{eqnarray*}
|
||||||
\left( \frac{\partial }{\partial x^2} +
|
\left( \frac{\partial }{\partial x^2} +
|
||||||
\frac{\partial }{\partial y^2} +
|
\frac{\partial }{\partial y^2} +
|
||||||
\frac{\partial }{\partial z^2} \right) P_l
|
\frac{\partial }{\partial z^2} \right) P_l
|
||||||
\left(\mathbf{r},\mathbf{R}_i \right) & = &
|
\left(\mathbf{r},\mathbf{R}_i \right) & = &
|
||||||
a(a-1) (x-X_i)^{a-2} (y-Y_i)^b (z-Z_i)^c + \\
|
a(a-1) (x-X_i)^{a-2} (y-Y_i)^b (z-Z_i)^c + \\
|
||||||
&& b(b-1) (x-X_i)^a (y-Y_i)^{b-1} (z-Z_i)^c + \\
|
&& b(b-1) (x-X_i)^a (y-Y_i)^{b-1} (z-Z_i)^c + \\
|
||||||
&& c(c-1) (x-X_i)^a (y-Y_i)^b (z-Z_i)^{c-1}
|
&& c(c-1) (x-X_i)^a (y-Y_i)^b (z-Z_i)^{c-1}
|
||||||
\end{eqnarray*}
|
\end{eqnarray*}
|
||||||
|
|
||||||
*** =qmckl_ao_powers=
|
**** =qmckl_ao_powers=
|
||||||
|
|
||||||
Computes all the powers of the =n= input data up to the given
|
Computes all the powers of the =n= input data up to the given
|
||||||
maximum value given in input for each of the $n$ points:
|
maximum value given in input for each of the $n$ points:
|
||||||
|
|
||||||
\[ P_{ij} = X_j^i \]
|
\[ P_{ij} = X_j^i \]
|
||||||
|
|
||||||
**** Arguments
|
***** Arguments
|
||||||
|
|
||||||
| =context= | input | Global state |
|
| =context= | input | Global state |
|
||||||
| =n= | input | Number of values |
|
| =n= | input | Number of values |
|
||||||
| =X(n)= | input | Array containing the input values |
|
| =X(n)= | input | Array containing the input values |
|
||||||
| =LMAX(n)= | input | Array containing the maximum power for each value |
|
| =LMAX(n)= | input | Array containing the maximum power for each value |
|
||||||
| =P(LDP,n)= | output | Array containing all the powers of =X= |
|
| =P(LDP,n)= | output | Array containing all the powers of =X= |
|
||||||
| =LDP= | input | Leading dimension of array =P= |
|
| =LDP= | input | Leading dimension of array =P= |
|
||||||
|
|
||||||
**** Requirements
|
***** Requirements
|
||||||
|
|
||||||
- =context= is not 0
|
- =context= is not 0
|
||||||
- =n= > 0
|
- =n= > 0
|
||||||
- =X= is allocated with at least $n \times 8$ bytes
|
- =X= is allocated with at least $n \times 8$ bytes
|
||||||
- =LMAX= is allocated with at least $n \times 4$ bytes
|
- =LMAX= is allocated with at least $n \times 4$ bytes
|
||||||
- =P= is allocated with at least $n \times \max_i \text{LMAX}_i \times 8$ bytes
|
- =P= is allocated with at least $n \times \max_i \text{LMAX}_i \times 8$ bytes
|
||||||
- =LDP= >= $\max_i$ =LMAX[i]=
|
- =LDP= >= $\max_i$ =LMAX[i]=
|
||||||
|
|
||||||
**** Header
|
***** Header
|
||||||
#+BEGIN_SRC C :tangle qmckl.h
|
#+BEGIN_SRC C :tangle qmckl.h
|
||||||
qmckl_exit_code qmckl_ao_powers(const qmckl_context context,
|
qmckl_exit_code qmckl_ao_powers(const qmckl_context context,
|
||||||
const int64_t n,
|
const int64_t n,
|
||||||
const double *X, const int32_t *LMAX,
|
const double *X, const int32_t *LMAX,
|
||||||
const double *P, const int64_t LDP);
|
const double *P, const int64_t LDP);
|
||||||
#+END_SRC
|
#+END_SRC
|
||||||
|
|
||||||
**** Source
|
***** Source
|
||||||
#+BEGIN_SRC f90 :tangle qmckl_ao.f90
|
#+BEGIN_SRC f90 :tangle qmckl_ao.f90
|
||||||
integer function qmckl_ao_powers_f(context, n, X, LMAX, P, ldp) result(info)
|
integer function qmckl_ao_powers_f(context, n, X, LMAX, P, ldp) result(info)
|
||||||
implicit none
|
implicit none
|
||||||
integer*8 , intent(in) :: context
|
integer*8 , intent(in) :: context
|
||||||
@ -105,10 +105,10 @@ integer function qmckl_ao_powers_f(context, n, X, LMAX, P, ldp) result(info)
|
|||||||
end do
|
end do
|
||||||
|
|
||||||
end function qmckl_ao_powers_f
|
end function qmckl_ao_powers_f
|
||||||
#+END_SRC
|
#+END_SRC
|
||||||
|
|
||||||
**** C interface :noexport:
|
***** C interface :noexport:
|
||||||
#+BEGIN_SRC f90 :tangle qmckl_ao.f90
|
#+BEGIN_SRC f90 :tangle qmckl_ao.f90
|
||||||
integer(c_int32_t) function qmckl_ao_powers(context, n, X, LMAX, P, ldp) &
|
integer(c_int32_t) function qmckl_ao_powers(context, n, X, LMAX, P, ldp) &
|
||||||
bind(C) result(info)
|
bind(C) result(info)
|
||||||
use, intrinsic :: iso_c_binding
|
use, intrinsic :: iso_c_binding
|
||||||
@ -123,9 +123,9 @@ integer(c_int32_t) function qmckl_ao_powers(context, n, X, LMAX, P, ldp) &
|
|||||||
integer, external :: qmckl_ao_powers_f
|
integer, external :: qmckl_ao_powers_f
|
||||||
info = qmckl_ao_powers_f(context, n, X, LMAX, P, ldp)
|
info = qmckl_ao_powers_f(context, n, X, LMAX, P, ldp)
|
||||||
end function qmckl_ao_powers
|
end function qmckl_ao_powers
|
||||||
#+END_SRC
|
#+END_SRC
|
||||||
|
|
||||||
#+BEGIN_SRC f90 :tangle qmckl_f.f90
|
#+BEGIN_SRC f90 :tangle qmckl_f.f90
|
||||||
interface
|
interface
|
||||||
integer(c_int32_t) function qmckl_ao_powers(context, n, X, LMAX, P, ldp) bind(C)
|
integer(c_int32_t) function qmckl_ao_powers(context, n, X, LMAX, P, ldp) bind(C)
|
||||||
use, intrinsic :: iso_c_binding
|
use, intrinsic :: iso_c_binding
|
||||||
@ -137,10 +137,10 @@ end function qmckl_ao_powers
|
|||||||
real (c_double) , intent(out) :: P(ldp,n)
|
real (c_double) , intent(out) :: P(ldp,n)
|
||||||
end function qmckl_ao_powers
|
end function qmckl_ao_powers
|
||||||
end interface
|
end interface
|
||||||
#+END_SRC
|
#+END_SRC
|
||||||
|
|
||||||
**** Test :noexport:
|
***** Test :noexport:
|
||||||
#+BEGIN_SRC f90 :tangle test_qmckl_ao_f.f90
|
#+BEGIN_SRC f90 :tangle test_qmckl_ao_f.f90
|
||||||
integer(c_int32_t) function test_qmckl_ao_powers(context) bind(C)
|
integer(c_int32_t) function test_qmckl_ao_powers(context) bind(C)
|
||||||
use qmckl
|
use qmckl
|
||||||
implicit none
|
implicit none
|
||||||
@ -183,55 +183,55 @@ integer(c_int32_t) function test_qmckl_ao_powers(context) bind(C)
|
|||||||
test_qmckl_ao_powers = 0
|
test_qmckl_ao_powers = 0
|
||||||
deallocate(X,P,LMAX)
|
deallocate(X,P,LMAX)
|
||||||
end function test_qmckl_ao_powers
|
end function test_qmckl_ao_powers
|
||||||
#+END_SRC
|
#+END_SRC
|
||||||
|
|
||||||
#+BEGIN_SRC C :tangle test_qmckl_ao.c
|
#+BEGIN_SRC C :tangle test_qmckl_ao.c
|
||||||
int test_qmckl_ao_powers(qmckl_context context);
|
int test_qmckl_ao_powers(qmckl_context context);
|
||||||
munit_assert_int(0, ==, test_qmckl_ao_powers(context));
|
munit_assert_int(0, ==, test_qmckl_ao_powers(context));
|
||||||
#+END_SRC
|
#+END_SRC
|
||||||
|
|
||||||
|
|
||||||
*** =qmckl_ao_polynomial_vgl=
|
**** =qmckl_ao_polynomial_vgl=
|
||||||
|
|
||||||
Computes the values, gradients and Laplacians at a given point of
|
Computes the values, gradients and Laplacians at a given point of
|
||||||
all polynomials with an angular momentum up to =lmax=.
|
all polynomials with an angular momentum up to =lmax=.
|
||||||
|
|
||||||
**** Arguments
|
***** Arguments
|
||||||
|
|
||||||
| =context= | input | Global state |
|
| =context= | input | Global state |
|
||||||
| =X(3)= | input | Array containing the coordinates of the points |
|
| =X(3)= | input | Array containing the coordinates of the points |
|
||||||
| =R(3)= | input | Array containing the x,y,z coordinates of the center |
|
| =R(3)= | input | Array containing the x,y,z coordinates of the center |
|
||||||
| =lmax= | input | Maximum angular momentum |
|
| =lmax= | input | Maximum angular momentum |
|
||||||
| =n= | output | Number of computed polynomials |
|
| =n= | output | Number of computed polynomials |
|
||||||
| =L(ldl,n)= | output | Contains a,b,c for all =n= results |
|
| =L(ldl,n)= | output | Contains a,b,c for all =n= results |
|
||||||
| =ldl= | input | Leading dimension of =L= |
|
| =ldl= | input | Leading dimension of =L= |
|
||||||
| =VGL(ldv,5)= | output | Value, gradients and Laplacian of the polynomials |
|
| =VGL(ldv,5)= | output | Value, gradients and Laplacian of the polynomials |
|
||||||
| =ldv= | input | Leading dimension of array =VGL= |
|
| =ldv= | input | Leading dimension of array =VGL= |
|
||||||
|
|
||||||
**** Requirements
|
***** Requirements
|
||||||
|
|
||||||
- =context= is not 0
|
- =context= is not 0
|
||||||
- =n= > 0
|
- =n= > 0
|
||||||
- =lmax= >= 0
|
- =lmax= >= 0
|
||||||
- =ldl= >= 3
|
- =ldl= >= 3
|
||||||
- =ldv= >= (=lmax=+1)(=lmax=+2)(=lmax=+3)/6
|
- =ldv= >= (=lmax=+1)(=lmax=+2)(=lmax=+3)/6
|
||||||
- =X= is allocated with at least $3 \times 8$ bytes
|
- =X= is allocated with at least $3 \times 8$ bytes
|
||||||
- =R= is allocated with at least $3 \times 8$ bytes
|
- =R= is allocated with at least $3 \times 8$ bytes
|
||||||
- =L= is allocated with at least $3 \times n \times 4$ bytes
|
- =L= is allocated with at least $3 \times n \times 4$ bytes
|
||||||
- =VGL= is allocated with at least $n \times 5 \times 8$ bytes
|
- =VGL= is allocated with at least $n \times 5 \times 8$ bytes
|
||||||
- On output, =n= should be equal to (=lmax=+1)(=lmax=+2)(=lmax=+3)/6
|
- On output, =n= should be equal to (=lmax=+1)(=lmax=+2)(=lmax=+3)/6
|
||||||
|
|
||||||
**** Header
|
***** Header
|
||||||
#+BEGIN_SRC C :tangle qmckl.h
|
#+BEGIN_SRC C :tangle qmckl.h
|
||||||
qmckl_exit_code qmckl_ao_polynomial_vgl(const qmckl_context context,
|
qmckl_exit_code qmckl_ao_polynomial_vgl(const qmckl_context context,
|
||||||
const double *X, const double *R,
|
const double *X, const double *R,
|
||||||
const int32_t lmax, const int64_t *n,
|
const int32_t lmax, const int64_t *n,
|
||||||
const int32_t *L, const int64_t ldl,
|
const int32_t *L, const int64_t ldl,
|
||||||
const double *VGL, const int64_t ldv);
|
const double *VGL, const int64_t ldv);
|
||||||
#+END_SRC
|
#+END_SRC
|
||||||
|
|
||||||
**** Source
|
***** Source
|
||||||
#+BEGIN_SRC f90 :tangle qmckl_ao.f90
|
#+BEGIN_SRC f90 :tangle qmckl_ao.f90
|
||||||
integer function qmckl_ao_polynomial_vgl_f(context, X, R, lmax, n, L, ldl, VGL, ldv) result(info)
|
integer function qmckl_ao_polynomial_vgl_f(context, X, R, lmax, n, L, ldl, VGL, ldv) result(info)
|
||||||
implicit none
|
implicit none
|
||||||
integer*8 , intent(in) :: context
|
integer*8 , intent(in) :: context
|
||||||
@ -340,10 +340,10 @@ integer function qmckl_ao_polynomial_vgl_f(context, X, R, lmax, n, L, ldl, VGL,
|
|||||||
info = 0
|
info = 0
|
||||||
|
|
||||||
end function qmckl_ao_polynomial_vgl_f
|
end function qmckl_ao_polynomial_vgl_f
|
||||||
#+END_SRC
|
#+END_SRC
|
||||||
|
|
||||||
**** C interface :noexport:
|
***** C interface :noexport:
|
||||||
#+BEGIN_SRC f90 :tangle qmckl_ao.f90
|
#+BEGIN_SRC f90 :tangle qmckl_ao.f90
|
||||||
integer(c_int32_t) function qmckl_ao_polynomial_vgl(context, X, R, lmax, n, L, ldl, VGL, ldv) &
|
integer(c_int32_t) function qmckl_ao_polynomial_vgl(context, X, R, lmax, n, L, ldl, VGL, ldv) &
|
||||||
bind(C) result(info)
|
bind(C) result(info)
|
||||||
use, intrinsic :: iso_c_binding
|
use, intrinsic :: iso_c_binding
|
||||||
@ -360,9 +360,9 @@ integer(c_int32_t) function qmckl_ao_polynomial_vgl(context, X, R, lmax, n, L, l
|
|||||||
integer, external :: qmckl_ao_polynomial_vgl_f
|
integer, external :: qmckl_ao_polynomial_vgl_f
|
||||||
info = qmckl_ao_polynomial_vgl_f(context, X, R, lmax, n, L, ldl, VGL, ldv)
|
info = qmckl_ao_polynomial_vgl_f(context, X, R, lmax, n, L, ldl, VGL, ldv)
|
||||||
end function qmckl_ao_polynomial_vgl
|
end function qmckl_ao_polynomial_vgl
|
||||||
#+END_SRC
|
#+END_SRC
|
||||||
|
|
||||||
#+BEGIN_SRC f90 :tangle qmckl_f.f90
|
#+BEGIN_SRC f90 :tangle qmckl_f.f90
|
||||||
interface
|
interface
|
||||||
integer(c_int32_t) function qmckl_ao_polynomial_vgl(context, X, R, lmax, n, L, ldl, VGL, ldv) &
|
integer(c_int32_t) function qmckl_ao_polynomial_vgl(context, X, R, lmax, n, L, ldl, VGL, ldv) &
|
||||||
bind(C)
|
bind(C)
|
||||||
@ -377,9 +377,9 @@ end function qmckl_ao_polynomial_vgl
|
|||||||
real (c_double) , intent(out) :: VGL(ldv,5)
|
real (c_double) , intent(out) :: VGL(ldv,5)
|
||||||
end function qmckl_ao_polynomial_vgl
|
end function qmckl_ao_polynomial_vgl
|
||||||
end interface
|
end interface
|
||||||
#+END_SRC
|
#+END_SRC
|
||||||
**** Test :noexport:
|
***** Test :noexport:
|
||||||
#+BEGIN_SRC f90 :tangle test_qmckl_ao_f.f90
|
#+BEGIN_SRC f90 :tangle test_qmckl_ao_f.f90
|
||||||
integer(c_int32_t) function test_qmckl_ao_polynomial_vgl(context) bind(C)
|
integer(c_int32_t) function test_qmckl_ao_polynomial_vgl(context) bind(C)
|
||||||
use qmckl
|
use qmckl
|
||||||
implicit none
|
implicit none
|
||||||
@ -472,58 +472,58 @@ integer(c_int32_t) function test_qmckl_ao_polynomial_vgl(context) bind(C)
|
|||||||
|
|
||||||
deallocate(L,VGL)
|
deallocate(L,VGL)
|
||||||
end function test_qmckl_ao_polynomial_vgl
|
end function test_qmckl_ao_polynomial_vgl
|
||||||
#+END_SRC
|
#+END_SRC
|
||||||
|
|
||||||
#+BEGIN_SRC C :tangle test_qmckl_ao.c
|
#+BEGIN_SRC C :tangle test_qmckl_ao.c
|
||||||
int test_qmckl_ao_polynomial_vgl(qmckl_context context);
|
int test_qmckl_ao_polynomial_vgl(qmckl_context context);
|
||||||
munit_assert_int(0, ==, test_qmckl_ao_polynomial_vgl(context));
|
munit_assert_int(0, ==, test_qmckl_ao_polynomial_vgl(context));
|
||||||
#+END_SRC
|
#+END_SRC
|
||||||
#+END_SRC
|
#+END_SRC
|
||||||
|
|
||||||
** Gaussian basis functions
|
*** Gaussian basis functions
|
||||||
|
|
||||||
*** =qmckl_ao_gaussians_vgl=
|
**** =qmckl_ao_gaussians_vgl=
|
||||||
|
|
||||||
Computes the values, gradients and Laplacians at a given point of
|
Computes the values, gradients and Laplacians at a given point of
|
||||||
=n= Gaussian functions centered at the same point:
|
=n= Gaussian functions centered at the same point:
|
||||||
|
|
||||||
\[ v_i = exp(-a_i |X-R|^2) \]
|
\[ v_i = exp(-a_i |X-R|^2) \]
|
||||||
\[ \nabla_x v_i = -2 a_i (X_x - R_x) v_i \]
|
\[ \nabla_x v_i = -2 a_i (X_x - R_x) v_i \]
|
||||||
\[ \nabla_y v_i = -2 a_i (X_y - R_y) v_i \]
|
\[ \nabla_y v_i = -2 a_i (X_y - R_y) v_i \]
|
||||||
\[ \nabla_z v_i = -2 a_i (X_z - R_z) v_i \]
|
\[ \nabla_z v_i = -2 a_i (X_z - R_z) v_i \]
|
||||||
\[ \Delta v_i = a_i (4 |X-R|^2 a_i - 6) v_i \]
|
\[ \Delta v_i = a_i (4 |X-R|^2 a_i - 6) v_i \]
|
||||||
|
|
||||||
**** Arguments
|
***** Arguments
|
||||||
|
|
||||||
| =context= | input | Global state |
|
| =context= | input | Global state |
|
||||||
| =X(3)= | input | Array containing the coordinates of the points |
|
| =X(3)= | input | Array containing the coordinates of the points |
|
||||||
| =R(3)= | input | Array containing the x,y,z coordinates of the center |
|
| =R(3)= | input | Array containing the x,y,z coordinates of the center |
|
||||||
| =n= | input | Number of computed gaussians |
|
| =n= | input | Number of computed gaussians |
|
||||||
| =A(n)= | input | Exponents of the Gaussians |
|
| =A(n)= | input | Exponents of the Gaussians |
|
||||||
| =VGL(ldv,5)= | output | Value, gradients and Laplacian of the Gaussians |
|
| =VGL(ldv,5)= | output | Value, gradients and Laplacian of the Gaussians |
|
||||||
| =ldv= | input | Leading dimension of array =VGL= |
|
| =ldv= | input | Leading dimension of array =VGL= |
|
||||||
|
|
||||||
**** Requirements
|
***** Requirements
|
||||||
|
|
||||||
- =context= is not 0
|
- =context= is not 0
|
||||||
- =n= > 0
|
- =n= > 0
|
||||||
- =ldv= >= 5
|
- =ldv= >= 5
|
||||||
- =A(i)= > 0 for all =i=
|
- =A(i)= > 0 for all =i=
|
||||||
- =X= is allocated with at least $3 \times 8$ bytes
|
- =X= is allocated with at least $3 \times 8$ bytes
|
||||||
- =R= is allocated with at least $3 \times 8$ bytes
|
- =R= is allocated with at least $3 \times 8$ bytes
|
||||||
- =A= is allocated with at least $n \times 8$ bytes
|
- =A= is allocated with at least $n \times 8$ bytes
|
||||||
- =VGL= is allocated with at least $n \times 5 \times 8$ bytes
|
- =VGL= is allocated with at least $n \times 5 \times 8$ bytes
|
||||||
|
|
||||||
**** Header
|
***** Header
|
||||||
#+BEGIN_SRC C :tangle qmckl.h
|
#+BEGIN_SRC C :tangle qmckl.h
|
||||||
qmckl_exit_code qmckl_ao_gaussians_vgl(const qmckl_context context,
|
qmckl_exit_code qmckl_ao_gaussians_vgl(const qmckl_context context,
|
||||||
const double *X, const double *R,
|
const double *X, const double *R,
|
||||||
const int64_t *n, const int64_t *A,
|
const int64_t *n, const int64_t *A,
|
||||||
const double *VGL, const int64_t ldv);
|
const double *VGL, const int64_t ldv);
|
||||||
#+END_SRC
|
#+END_SRC
|
||||||
|
|
||||||
**** Source
|
***** Source
|
||||||
#+BEGIN_SRC f90 :tangle qmckl_ao.f90
|
#+BEGIN_SRC f90 :tangle qmckl_ao.f90
|
||||||
integer function qmckl_ao_gaussians_vgl_f(context, X, R, n, A, VGL, ldv) result(info)
|
integer function qmckl_ao_gaussians_vgl_f(context, X, R, n, A, VGL, ldv) result(info)
|
||||||
implicit none
|
implicit none
|
||||||
integer*8 , intent(in) :: context
|
integer*8 , intent(in) :: context
|
||||||
@ -583,10 +583,10 @@ integer function qmckl_ao_gaussians_vgl_f(context, X, R, n, A, VGL, ldv) result(
|
|||||||
end do
|
end do
|
||||||
|
|
||||||
end function qmckl_ao_gaussians_vgl_f
|
end function qmckl_ao_gaussians_vgl_f
|
||||||
#+END_SRC
|
#+END_SRC
|
||||||
|
|
||||||
**** C interface :noexport:
|
***** C interface :noexport:
|
||||||
#+BEGIN_SRC f90 :tangle qmckl_ao.f90
|
#+BEGIN_SRC f90 :tangle qmckl_ao.f90
|
||||||
integer(c_int32_t) function qmckl_ao_gaussians_vgl(context, X, R, n, A, VGL, ldv) &
|
integer(c_int32_t) function qmckl_ao_gaussians_vgl(context, X, R, n, A, VGL, ldv) &
|
||||||
bind(C) result(info)
|
bind(C) result(info)
|
||||||
use, intrinsic :: iso_c_binding
|
use, intrinsic :: iso_c_binding
|
||||||
@ -601,9 +601,9 @@ integer(c_int32_t) function qmckl_ao_gaussians_vgl(context, X, R, n, A, VGL, ldv
|
|||||||
integer, external :: qmckl_ao_gaussians_vgl_f
|
integer, external :: qmckl_ao_gaussians_vgl_f
|
||||||
info = qmckl_ao_gaussians_vgl_f(context, X, R, n, A, VGL, ldv)
|
info = qmckl_ao_gaussians_vgl_f(context, X, R, n, A, VGL, ldv)
|
||||||
end function qmckl_ao_gaussians_vgl
|
end function qmckl_ao_gaussians_vgl
|
||||||
#+END_SRC
|
#+END_SRC
|
||||||
|
|
||||||
#+BEGIN_SRC f90 :tangle qmckl_f.f90
|
#+BEGIN_SRC f90 :tangle qmckl_f.f90
|
||||||
interface
|
interface
|
||||||
integer(c_int32_t) function qmckl_ao_gaussians_vgl(context, X, R, n, A, VGL, ldv) &
|
integer(c_int32_t) function qmckl_ao_gaussians_vgl(context, X, R, n, A, VGL, ldv) &
|
||||||
bind(C)
|
bind(C)
|
||||||
@ -615,9 +615,9 @@ end function qmckl_ao_gaussians_vgl
|
|||||||
real (c_double) , intent(out) :: VGL(ldv,5)
|
real (c_double) , intent(out) :: VGL(ldv,5)
|
||||||
end function qmckl_ao_gaussians_vgl
|
end function qmckl_ao_gaussians_vgl
|
||||||
end interface
|
end interface
|
||||||
#+END_SRC
|
#+END_SRC
|
||||||
**** Test :noexport:
|
***** Test :noexport:
|
||||||
#+BEGIN_SRC f90 :tangle test_qmckl_ao_f.f90
|
#+BEGIN_SRC f90 :tangle test_qmckl_ao_f.f90
|
||||||
integer(c_int32_t) function test_qmckl_ao_gaussians_vgl(context) bind(C)
|
integer(c_int32_t) function test_qmckl_ao_gaussians_vgl(context) bind(C)
|
||||||
use qmckl
|
use qmckl
|
||||||
implicit none
|
implicit none
|
||||||
@ -682,28 +682,28 @@ integer(c_int32_t) function test_qmckl_ao_gaussians_vgl(context) bind(C)
|
|||||||
|
|
||||||
deallocate(VGL)
|
deallocate(VGL)
|
||||||
end function test_qmckl_ao_gaussians_vgl
|
end function test_qmckl_ao_gaussians_vgl
|
||||||
#+END_SRC
|
#+END_SRC
|
||||||
|
|
||||||
#+BEGIN_SRC C :tangle test_qmckl_ao.c
|
#+BEGIN_SRC C :tangle test_qmckl_ao.c
|
||||||
int test_qmckl_ao_gaussians_vgl(qmckl_context context);
|
int test_qmckl_ao_gaussians_vgl(qmckl_context context);
|
||||||
munit_assert_int(0, ==, test_qmckl_ao_gaussians_vgl(context));
|
munit_assert_int(0, ==, test_qmckl_ao_gaussians_vgl(context));
|
||||||
#+END_SRC
|
#+END_SRC
|
||||||
#+END_SRC
|
#+END_SRC
|
||||||
|
|
||||||
|
|
||||||
** TODO Slater basis functions
|
*** TODO Slater basis functions
|
||||||
|
|
||||||
** End of files :noexport:
|
*** End of files :noexport:
|
||||||
|
|
||||||
**** Test
|
***** Test
|
||||||
#+BEGIN_SRC C :tangle test_qmckl_ao.c
|
#+BEGIN_SRC C :tangle test_qmckl_ao.c
|
||||||
if (qmckl_context_destroy(context) != QMCKL_SUCCESS)
|
if (qmckl_context_destroy(context) != QMCKL_SUCCESS)
|
||||||
return QMCKL_FAILURE;
|
return QMCKL_FAILURE;
|
||||||
return MUNIT_OK;
|
return MUNIT_OK;
|
||||||
}
|
}
|
||||||
|
|
||||||
#+END_SRC
|
#+END_SRC
|
||||||
|
|
||||||
|
|
||||||
# -*- mode: org -*-
|
# -*- mode: org -*-
|
||||||
# vim: syntax=c
|
# vim: syntax=c
|
||||||
|
|||||||
@ -1,41 +1,41 @@
|
|||||||
* Context
|
** Context
|
||||||
|
|
||||||
This file is written in C because it is more natural to express the context in
|
This file is written in C because it is more natural to express the context in
|
||||||
C than in Fortran.
|
C than in Fortran.
|
||||||
|
|
||||||
2 files are produced:
|
2 files are produced:
|
||||||
- a source file : =qmckl_context.c=
|
- a source file : =qmckl_context.c=
|
||||||
- a test file : =test_qmckl_context.c=
|
- a test file : =test_qmckl_context.c=
|
||||||
|
|
||||||
** Headers :noexport:
|
*** Headers :noexport:
|
||||||
#+BEGIN_SRC C :tangle qmckl_context.c
|
#+BEGIN_SRC C :tangle qmckl_context.c
|
||||||
#include "qmckl.h"
|
#include "qmckl.h"
|
||||||
#+END_SRC
|
#+END_SRC
|
||||||
|
|
||||||
#+BEGIN_SRC C :tangle test_qmckl_context.c
|
#+BEGIN_SRC C :tangle test_qmckl_context.c
|
||||||
#include "qmckl.h"
|
#include "qmckl.h"
|
||||||
#include "munit.h"
|
#include "munit.h"
|
||||||
MunitResult test_qmckl_context() {
|
MunitResult test_qmckl_context() {
|
||||||
#+END_SRC
|
#+END_SRC
|
||||||
|
|
||||||
** Context
|
*** Context
|
||||||
|
|
||||||
The context variable is a handle for the state of the library, and
|
The context variable is a handle for the state of the library, and
|
||||||
is stored in the following data structure, which can't be seen
|
is stored in the following data structure, which can't be seen
|
||||||
outside of the library. To simplify compatibility with other
|
outside of the library. To simplify compatibility with other
|
||||||
languages, the pointer to the internal data structure is converted
|
languages, the pointer to the internal data structure is converted
|
||||||
into a 64-bit signed integer, defined in the =qmckl_context= type.
|
into a 64-bit signed integer, defined in the =qmckl_context= type.
|
||||||
A value of 0 for the context is equivalent to a =NULL= pointer.
|
A value of 0 for the context is equivalent to a =NULL= pointer.
|
||||||
|
|
||||||
#+BEGIN_SRC C :comments org :tangle qmckl.h
|
#+BEGIN_SRC C :comments org :tangle qmckl.h
|
||||||
#+END_SRC
|
#+END_SRC
|
||||||
|
|
||||||
**** Source
|
***** Source
|
||||||
|
|
||||||
The tag is used internally to check if the memory domain pointed by
|
The tag is used internally to check if the memory domain pointed by
|
||||||
a pointer is a valid context.
|
a pointer is a valid context.
|
||||||
|
|
||||||
#+BEGIN_SRC C :comments org :tangle qmckl_context.c
|
#+BEGIN_SRC C :comments org :tangle qmckl_context.c
|
||||||
typedef struct qmckl_context_struct {
|
typedef struct qmckl_context_struct {
|
||||||
struct qmckl_context_struct * prev;
|
struct qmckl_context_struct * prev;
|
||||||
uint32_t tag;
|
uint32_t tag;
|
||||||
@ -45,26 +45,26 @@ typedef struct qmckl_context_struct {
|
|||||||
|
|
||||||
#define VALID_TAG 0xBEEFFACE
|
#define VALID_TAG 0xBEEFFACE
|
||||||
#define INVALID_TAG 0xDEADBEEF
|
#define INVALID_TAG 0xDEADBEEF
|
||||||
#+END_SRC
|
#+END_SRC
|
||||||
|
|
||||||
**** Test :noexport:
|
***** Test :noexport:
|
||||||
#+BEGIN_SRC C :tangle test_qmckl_context.c
|
#+BEGIN_SRC C :tangle test_qmckl_context.c
|
||||||
qmckl_context context;
|
qmckl_context context;
|
||||||
qmckl_context new_context;
|
qmckl_context new_context;
|
||||||
|
#+END_SRC
|
||||||
|
|
||||||
|
|
||||||
|
**** =qmckl_context_check=
|
||||||
|
|
||||||
|
Checks if the domain pointed by the pointer is a valid context.
|
||||||
|
Returns the input =qmckl_context= if the context is valid, 0 otherwise.
|
||||||
|
|
||||||
|
#+BEGIN_SRC C :comments org :tangle qmckl.h
|
||||||
|
qmckl_context qmckl_context_check(const qmckl_context context) ;
|
||||||
#+END_SRC
|
#+END_SRC
|
||||||
|
|
||||||
|
***** Source
|
||||||
*** =qmckl_context_check=
|
#+BEGIN_SRC C :tangle qmckl_context.c
|
||||||
|
|
||||||
Checks if the domain pointed by the pointer is a valid context.
|
|
||||||
Returns the input =qmckl_context= if the context is valid, 0 otherwise.
|
|
||||||
|
|
||||||
#+BEGIN_SRC C :comments org :tangle qmckl.h
|
|
||||||
qmckl_context qmckl_context_check(const qmckl_context context) ;
|
|
||||||
#+END_SRC
|
|
||||||
|
|
||||||
**** Source
|
|
||||||
#+BEGIN_SRC C :tangle qmckl_context.c
|
|
||||||
qmckl_context qmckl_context_check(const qmckl_context context) {
|
qmckl_context qmckl_context_check(const qmckl_context context) {
|
||||||
|
|
||||||
if (context == (qmckl_context) 0) return (qmckl_context) 0;
|
if (context == (qmckl_context) 0) return (qmckl_context) 0;
|
||||||
@ -75,20 +75,20 @@ qmckl_context qmckl_context_check(const qmckl_context context) {
|
|||||||
|
|
||||||
return context;
|
return context;
|
||||||
}
|
}
|
||||||
#+END_SRC
|
|
||||||
|
|
||||||
*** =qmckl_context_create=
|
|
||||||
|
|
||||||
To create a new context, use =qmckl_context_create()=.
|
|
||||||
- On success, returns a pointer to a context using the =qmckl_context= type
|
|
||||||
- Returns 0 upon failure to allocate the internal data structure
|
|
||||||
|
|
||||||
#+BEGIN_SRC C :comments org :tangle qmckl.h
|
|
||||||
qmckl_context qmckl_context_create();
|
|
||||||
#+END_SRC
|
#+END_SRC
|
||||||
|
|
||||||
**** Source
|
**** =qmckl_context_create=
|
||||||
#+BEGIN_SRC C :tangle qmckl_context.c
|
|
||||||
|
To create a new context, use =qmckl_context_create()=.
|
||||||
|
- On success, returns a pointer to a context using the =qmckl_context= type
|
||||||
|
- Returns 0 upon failure to allocate the internal data structure
|
||||||
|
|
||||||
|
#+BEGIN_SRC C :comments org :tangle qmckl.h
|
||||||
|
qmckl_context qmckl_context_create();
|
||||||
|
#+END_SRC
|
||||||
|
|
||||||
|
***** Source
|
||||||
|
#+BEGIN_SRC C :tangle qmckl_context.c
|
||||||
qmckl_context qmckl_context_create() {
|
qmckl_context qmckl_context_create() {
|
||||||
|
|
||||||
qmckl_context_struct* context =
|
qmckl_context_struct* context =
|
||||||
@ -104,38 +104,38 @@ qmckl_context qmckl_context_create() {
|
|||||||
|
|
||||||
return (qmckl_context) context;
|
return (qmckl_context) context;
|
||||||
}
|
}
|
||||||
#+END_SRC
|
#+END_SRC
|
||||||
|
|
||||||
**** Fortran interface
|
***** Fortran interface
|
||||||
#+BEGIN_SRC f90 :tangle qmckl_f.f90
|
#+BEGIN_SRC f90 :tangle qmckl_f.f90
|
||||||
interface
|
interface
|
||||||
integer (c_int64_t) function qmckl_context_create() bind(C)
|
integer (c_int64_t) function qmckl_context_create() bind(C)
|
||||||
use, intrinsic :: iso_c_binding
|
use, intrinsic :: iso_c_binding
|
||||||
end function qmckl_context_create
|
end function qmckl_context_create
|
||||||
end interface
|
end interface
|
||||||
#+END_SRC
|
#+END_SRC
|
||||||
|
|
||||||
**** Test :noexport:
|
***** Test :noexport:
|
||||||
#+BEGIN_SRC C :comments link :tangle test_qmckl_context.c
|
#+BEGIN_SRC C :comments link :tangle test_qmckl_context.c
|
||||||
context = qmckl_context_create();
|
context = qmckl_context_create();
|
||||||
munit_assert_int64( context, !=, (qmckl_context) 0);
|
munit_assert_int64( context, !=, (qmckl_context) 0);
|
||||||
munit_assert_int64( qmckl_context_check(context), ==, context);
|
munit_assert_int64( qmckl_context_check(context), ==, context);
|
||||||
#+END_SRC
|
|
||||||
|
|
||||||
*** =qmckl_context_copy=
|
|
||||||
|
|
||||||
This function makes a shallow copy of the current context.
|
|
||||||
- Copying the 0-valued context returns 0
|
|
||||||
- On success, returns a pointer to the new context using the =qmckl_context= type
|
|
||||||
- Returns 0 upon failure to allocate the internal data structure
|
|
||||||
for the new context
|
|
||||||
|
|
||||||
#+BEGIN_SRC C :comments org :tangle qmckl.h
|
|
||||||
qmckl_context qmckl_context_copy(const qmckl_context context);
|
|
||||||
#+END_SRC
|
#+END_SRC
|
||||||
|
|
||||||
**** Source
|
**** =qmckl_context_copy=
|
||||||
#+BEGIN_SRC C :tangle qmckl_context.c
|
|
||||||
|
This function makes a shallow copy of the current context.
|
||||||
|
- Copying the 0-valued context returns 0
|
||||||
|
- On success, returns a pointer to the new context using the =qmckl_context= type
|
||||||
|
- Returns 0 upon failure to allocate the internal data structure
|
||||||
|
for the new context
|
||||||
|
|
||||||
|
#+BEGIN_SRC C :comments org :tangle qmckl.h
|
||||||
|
qmckl_context qmckl_context_copy(const qmckl_context context);
|
||||||
|
#+END_SRC
|
||||||
|
|
||||||
|
***** Source
|
||||||
|
#+BEGIN_SRC C :tangle qmckl_context.c
|
||||||
qmckl_context qmckl_context_copy(const qmckl_context context) {
|
qmckl_context qmckl_context_copy(const qmckl_context context) {
|
||||||
|
|
||||||
const qmckl_context checked_context = qmckl_context_check(context);
|
const qmckl_context checked_context = qmckl_context_check(context);
|
||||||
@ -160,39 +160,39 @@ qmckl_context qmckl_context_copy(const qmckl_context context) {
|
|||||||
return (qmckl_context) new_context;
|
return (qmckl_context) new_context;
|
||||||
}
|
}
|
||||||
|
|
||||||
#+END_SRC
|
#+END_SRC
|
||||||
|
|
||||||
**** Fortran interface
|
***** Fortran interface
|
||||||
#+BEGIN_SRC f90 :tangle qmckl_f.f90
|
#+BEGIN_SRC f90 :tangle qmckl_f.f90
|
||||||
interface
|
interface
|
||||||
integer (c_int64_t) function qmckl_context_copy(context) bind(C)
|
integer (c_int64_t) function qmckl_context_copy(context) bind(C)
|
||||||
use, intrinsic :: iso_c_binding
|
use, intrinsic :: iso_c_binding
|
||||||
integer (c_int64_t), intent(in), value :: context
|
integer (c_int64_t), intent(in), value :: context
|
||||||
end function qmckl_context_copy
|
end function qmckl_context_copy
|
||||||
end interface
|
end interface
|
||||||
#+END_SRC
|
#+END_SRC
|
||||||
|
|
||||||
**** Test :noexport:
|
***** Test :noexport:
|
||||||
#+BEGIN_SRC C :comments link :tangle test_qmckl_context.c
|
#+BEGIN_SRC C :comments link :tangle test_qmckl_context.c
|
||||||
new_context = qmckl_context_copy(context);
|
new_context = qmckl_context_copy(context);
|
||||||
munit_assert_int64(new_context, !=, (qmckl_context) 0);
|
munit_assert_int64(new_context, !=, (qmckl_context) 0);
|
||||||
munit_assert_int64(new_context, !=, context);
|
munit_assert_int64(new_context, !=, context);
|
||||||
munit_assert_int64(qmckl_context_check(new_context), ==, new_context);
|
munit_assert_int64(qmckl_context_check(new_context), ==, new_context);
|
||||||
#+END_SRC
|
|
||||||
|
|
||||||
*** =qmckl_context_previous=
|
|
||||||
|
|
||||||
Returns the previous context
|
|
||||||
- On success, returns the ancestor of the current context
|
|
||||||
- Returns 0 for the initial context
|
|
||||||
- Returns 0 for the 0-valued context
|
|
||||||
|
|
||||||
#+BEGIN_SRC C :comments org :tangle qmckl.h
|
|
||||||
qmckl_context qmckl_context_previous(const qmckl_context context);
|
|
||||||
#+END_SRC
|
#+END_SRC
|
||||||
|
|
||||||
**** Source
|
**** =qmckl_context_previous=
|
||||||
#+BEGIN_SRC C :tangle qmckl_context.c
|
|
||||||
|
Returns the previous context
|
||||||
|
- On success, returns the ancestor of the current context
|
||||||
|
- Returns 0 for the initial context
|
||||||
|
- Returns 0 for the 0-valued context
|
||||||
|
|
||||||
|
#+BEGIN_SRC C :comments org :tangle qmckl.h
|
||||||
|
qmckl_context qmckl_context_previous(const qmckl_context context);
|
||||||
|
#+END_SRC
|
||||||
|
|
||||||
|
***** Source
|
||||||
|
#+BEGIN_SRC C :tangle qmckl_context.c
|
||||||
qmckl_context qmckl_context_previous(const qmckl_context context) {
|
qmckl_context qmckl_context_previous(const qmckl_context context) {
|
||||||
|
|
||||||
const qmckl_context checked_context = qmckl_context_check(context);
|
const qmckl_context checked_context = qmckl_context_check(context);
|
||||||
@ -203,40 +203,40 @@ qmckl_context qmckl_context_previous(const qmckl_context context) {
|
|||||||
const qmckl_context_struct* ctx = (qmckl_context_struct*) checked_context;
|
const qmckl_context_struct* ctx = (qmckl_context_struct*) checked_context;
|
||||||
return qmckl_context_check((qmckl_context) ctx->prev);
|
return qmckl_context_check((qmckl_context) ctx->prev);
|
||||||
}
|
}
|
||||||
#+END_SRC
|
#+END_SRC
|
||||||
|
|
||||||
**** Fortran interface
|
***** Fortran interface
|
||||||
#+BEGIN_SRC f90 :tangle qmckl_f.f90
|
#+BEGIN_SRC f90 :tangle qmckl_f.f90
|
||||||
interface
|
interface
|
||||||
integer (c_int64_t) function qmckl_context_previous(context) bind(C)
|
integer (c_int64_t) function qmckl_context_previous(context) bind(C)
|
||||||
use, intrinsic :: iso_c_binding
|
use, intrinsic :: iso_c_binding
|
||||||
integer (c_int64_t), intent(in), value :: context
|
integer (c_int64_t), intent(in), value :: context
|
||||||
end function qmckl_context_previous
|
end function qmckl_context_previous
|
||||||
end interface
|
end interface
|
||||||
#+END_SRC
|
#+END_SRC
|
||||||
|
|
||||||
**** Test :noexport:
|
***** Test :noexport:
|
||||||
#+BEGIN_SRC C :comments link :tangle test_qmckl_context.c
|
#+BEGIN_SRC C :comments link :tangle test_qmckl_context.c
|
||||||
munit_assert_int64(qmckl_context_previous(new_context), !=, (qmckl_context) 0);
|
munit_assert_int64(qmckl_context_previous(new_context), !=, (qmckl_context) 0);
|
||||||
munit_assert_int64(qmckl_context_previous(new_context), ==, context);
|
munit_assert_int64(qmckl_context_previous(new_context), ==, context);
|
||||||
munit_assert_int64(qmckl_context_previous(context), ==, (qmckl_context) 0);
|
munit_assert_int64(qmckl_context_previous(context), ==, (qmckl_context) 0);
|
||||||
munit_assert_int64(qmckl_context_previous((qmckl_context) 0), ==, (qmckl_context) 0);
|
munit_assert_int64(qmckl_context_previous((qmckl_context) 0), ==, (qmckl_context) 0);
|
||||||
#+END_SRC
|
|
||||||
|
|
||||||
*** =qmckl_context_destroy=
|
|
||||||
|
|
||||||
Destroys the current context, leaving the ancestors untouched.
|
|
||||||
- Succeeds if the current context is properly destroyed
|
|
||||||
- Fails otherwise
|
|
||||||
- Fails if the 0-valued context is given in argument
|
|
||||||
- Fails if the the pointer is not a valid context
|
|
||||||
|
|
||||||
#+BEGIN_SRC C :comments org :tangle qmckl.h
|
|
||||||
qmckl_exit_code qmckl_context_destroy(qmckl_context context);
|
|
||||||
#+END_SRC
|
#+END_SRC
|
||||||
|
|
||||||
**** Source
|
**** =qmckl_context_destroy=
|
||||||
#+BEGIN_SRC C :tangle qmckl_context.c
|
|
||||||
|
Destroys the current context, leaving the ancestors untouched.
|
||||||
|
- Succeeds if the current context is properly destroyed
|
||||||
|
- Fails otherwise
|
||||||
|
- Fails if the 0-valued context is given in argument
|
||||||
|
- Fails if the the pointer is not a valid context
|
||||||
|
|
||||||
|
#+BEGIN_SRC C :comments org :tangle qmckl.h
|
||||||
|
qmckl_exit_code qmckl_context_destroy(qmckl_context context);
|
||||||
|
#+END_SRC
|
||||||
|
|
||||||
|
***** Source
|
||||||
|
#+BEGIN_SRC C :tangle qmckl_context.c
|
||||||
qmckl_exit_code qmckl_context_destroy(const qmckl_context context) {
|
qmckl_exit_code qmckl_context_destroy(const qmckl_context context) {
|
||||||
|
|
||||||
const qmckl_context checked_context = qmckl_context_check(context);
|
const qmckl_context checked_context = qmckl_context_check(context);
|
||||||
@ -249,47 +249,47 @@ qmckl_exit_code qmckl_context_destroy(const qmckl_context context) {
|
|||||||
qmckl_free(ctx);
|
qmckl_free(ctx);
|
||||||
return QMCKL_SUCCESS;
|
return QMCKL_SUCCESS;
|
||||||
}
|
}
|
||||||
#+END_SRC
|
#+END_SRC
|
||||||
|
|
||||||
**** Fortran interface
|
***** Fortran interface
|
||||||
#+BEGIN_SRC f90 :tangle qmckl_f.f90
|
#+BEGIN_SRC f90 :tangle qmckl_f.f90
|
||||||
interface
|
interface
|
||||||
integer (c_int32_t) function qmckl_context_destroy(context) bind(C)
|
integer (c_int32_t) function qmckl_context_destroy(context) bind(C)
|
||||||
use, intrinsic :: iso_c_binding
|
use, intrinsic :: iso_c_binding
|
||||||
integer (c_int64_t), intent(in), value :: context
|
integer (c_int64_t), intent(in), value :: context
|
||||||
end function qmckl_context_destroy
|
end function qmckl_context_destroy
|
||||||
end interface
|
end interface
|
||||||
#+END_SRC
|
#+END_SRC
|
||||||
|
|
||||||
**** Test :noexport:
|
***** Test :noexport:
|
||||||
#+BEGIN_SRC C :tangle test_qmckl_context.c
|
#+BEGIN_SRC C :tangle test_qmckl_context.c
|
||||||
munit_assert_int64(qmckl_context_check(new_context), ==, new_context);
|
munit_assert_int64(qmckl_context_check(new_context), ==, new_context);
|
||||||
munit_assert_int64(new_context, !=, (qmckl_context) 0);
|
munit_assert_int64(new_context, !=, (qmckl_context) 0);
|
||||||
munit_assert_int32(qmckl_context_destroy(new_context), ==, QMCKL_SUCCESS);
|
munit_assert_int32(qmckl_context_destroy(new_context), ==, QMCKL_SUCCESS);
|
||||||
munit_assert_int64(qmckl_context_check(new_context), !=, new_context);
|
munit_assert_int64(qmckl_context_check(new_context), !=, new_context);
|
||||||
munit_assert_int64(qmckl_context_check(new_context), ==, (qmckl_context) 0);
|
munit_assert_int64(qmckl_context_check(new_context), ==, (qmckl_context) 0);
|
||||||
munit_assert_int64(qmckl_context_destroy((qmckl_context) 0), ==, QMCKL_FAILURE);
|
munit_assert_int64(qmckl_context_destroy((qmckl_context) 0), ==, QMCKL_FAILURE);
|
||||||
|
#+END_SRC
|
||||||
|
|
||||||
|
|
||||||
|
*** Precision
|
||||||
|
|
||||||
|
The following functions set and get the expected required precision
|
||||||
|
and range. =precision= should be an integer between 2 and 53, and
|
||||||
|
=range= should be an integer between 2 and 11.
|
||||||
|
|
||||||
|
The setter functions functions return a new context as a 64-bit integer.
|
||||||
|
The getter functions return the value, as a 32-bit integer.
|
||||||
|
The update functions return =QMCKL_SUCCESS= or =QMCKL_FAILURE=.
|
||||||
|
|
||||||
|
**** =qmckl_context_update_precision=
|
||||||
|
Modifies the parameter for the numerical precision in a given context.
|
||||||
|
#+BEGIN_SRC C :comments org :tangle qmckl.h
|
||||||
|
qmckl_exit_code qmckl_context_update_precision(const qmckl_context context, const int precision);
|
||||||
#+END_SRC
|
#+END_SRC
|
||||||
|
|
||||||
|
***** Source
|
||||||
** Precision
|
#+BEGIN_SRC C :tangle qmckl_context.c
|
||||||
|
|
||||||
The following functions set and get the expected required precision
|
|
||||||
and range. =precision= should be an integer between 2 and 53, and
|
|
||||||
=range= should be an integer between 2 and 11.
|
|
||||||
|
|
||||||
The setter functions functions return a new context as a 64-bit integer.
|
|
||||||
The getter functions return the value, as a 32-bit integer.
|
|
||||||
The update functions return =QMCKL_SUCCESS= or =QMCKL_FAILURE=.
|
|
||||||
|
|
||||||
*** =qmckl_context_update_precision=
|
|
||||||
Modifies the parameter for the numerical precision in a given context.
|
|
||||||
#+BEGIN_SRC C :comments org :tangle qmckl.h
|
|
||||||
qmckl_exit_code qmckl_context_update_precision(const qmckl_context context, const int precision);
|
|
||||||
#+END_SRC
|
|
||||||
|
|
||||||
**** Source
|
|
||||||
#+BEGIN_SRC C :tangle qmckl_context.c
|
|
||||||
qmckl_exit_code qmckl_context_update_precision(const qmckl_context context, const int precision) {
|
qmckl_exit_code qmckl_context_update_precision(const qmckl_context context, const int precision) {
|
||||||
|
|
||||||
if (precision < 2) return QMCKL_FAILURE;
|
if (precision < 2) return QMCKL_FAILURE;
|
||||||
@ -301,10 +301,10 @@ qmckl_exit_code qmckl_context_update_precision(const qmckl_context context, cons
|
|||||||
ctx->precision = precision;
|
ctx->precision = precision;
|
||||||
return QMCKL_SUCCESS;
|
return QMCKL_SUCCESS;
|
||||||
}
|
}
|
||||||
#+END_SRC
|
#+END_SRC
|
||||||
|
|
||||||
**** Fortran interface
|
***** Fortran interface
|
||||||
#+BEGIN_SRC f90 :tangle qmckl_f.f90
|
#+BEGIN_SRC f90 :tangle qmckl_f.f90
|
||||||
interface
|
interface
|
||||||
integer (c_int32_t) function qmckl_context_update_precision(context, precision) bind(C)
|
integer (c_int32_t) function qmckl_context_update_precision(context, precision) bind(C)
|
||||||
use, intrinsic :: iso_c_binding
|
use, intrinsic :: iso_c_binding
|
||||||
@ -312,17 +312,17 @@ qmckl_exit_code qmckl_context_update_precision(const qmckl_context context, cons
|
|||||||
integer (c_int32_t), intent(in), value :: precision
|
integer (c_int32_t), intent(in), value :: precision
|
||||||
end function qmckl_context_update_precision
|
end function qmckl_context_update_precision
|
||||||
end interface
|
end interface
|
||||||
#+END_SRC
|
#+END_SRC
|
||||||
|
|
||||||
**** TODO Tests :noexport:
|
***** TODO Tests :noexport:
|
||||||
*** =qmckl_context_update_range=
|
**** =qmckl_context_update_range=
|
||||||
Modifies the parameter for the numerical range in a given context.
|
Modifies the parameter for the numerical range in a given context.
|
||||||
#+BEGIN_SRC C :comments org :tangle qmckl.h
|
#+BEGIN_SRC C :comments org :tangle qmckl.h
|
||||||
qmckl_exit_code qmckl_context_update_range(const qmckl_context context, const int range);
|
qmckl_exit_code qmckl_context_update_range(const qmckl_context context, const int range);
|
||||||
#+END_SRC
|
#+END_SRC
|
||||||
|
|
||||||
**** Source
|
***** Source
|
||||||
#+BEGIN_SRC C :tangle qmckl_context.c
|
#+BEGIN_SRC C :tangle qmckl_context.c
|
||||||
qmckl_exit_code qmckl_context_update_range(const qmckl_context context, const int range) {
|
qmckl_exit_code qmckl_context_update_range(const qmckl_context context, const int range) {
|
||||||
|
|
||||||
if (range < 2) return QMCKL_FAILURE;
|
if (range < 2) return QMCKL_FAILURE;
|
||||||
@ -334,10 +334,10 @@ qmckl_exit_code qmckl_context_update_range(const qmckl_context context, const in
|
|||||||
ctx->range = range;
|
ctx->range = range;
|
||||||
return QMCKL_SUCCESS;
|
return QMCKL_SUCCESS;
|
||||||
}
|
}
|
||||||
#+END_SRC
|
#+END_SRC
|
||||||
|
|
||||||
**** Fortran interface
|
***** Fortran interface
|
||||||
#+BEGIN_SRC f90 :tangle qmckl_f.f90
|
#+BEGIN_SRC f90 :tangle qmckl_f.f90
|
||||||
interface
|
interface
|
||||||
integer (c_int32_t) function qmckl_context_update_range(context, range) bind(C)
|
integer (c_int32_t) function qmckl_context_update_range(context, range) bind(C)
|
||||||
use, intrinsic :: iso_c_binding
|
use, intrinsic :: iso_c_binding
|
||||||
@ -345,17 +345,17 @@ qmckl_exit_code qmckl_context_update_range(const qmckl_context context, const in
|
|||||||
integer (c_int32_t), intent(in), value :: range
|
integer (c_int32_t), intent(in), value :: range
|
||||||
end function qmckl_context_update_range
|
end function qmckl_context_update_range
|
||||||
end interface
|
end interface
|
||||||
|
#+END_SRC
|
||||||
|
|
||||||
|
***** TODO Tests :noexport:
|
||||||
|
**** =qmckl_context_set_precision=
|
||||||
|
Returns a copy of the context with a different precision parameter.
|
||||||
|
#+BEGIN_SRC C :comments or :tangle qmckl.h
|
||||||
|
qmckl_context qmckl_context_set_precision(const qmckl_context context, const int precision);
|
||||||
#+END_SRC
|
#+END_SRC
|
||||||
|
|
||||||
**** TODO Tests :noexport:
|
***** Source
|
||||||
*** =qmckl_context_set_precision=
|
#+BEGIN_SRC C :tangle qmckl_context.c
|
||||||
Returns a copy of the context with a different precision parameter.
|
|
||||||
#+BEGIN_SRC C :comments or :tangle qmckl.h
|
|
||||||
qmckl_context qmckl_context_set_precision(const qmckl_context context, const int precision);
|
|
||||||
#+END_SRC
|
|
||||||
|
|
||||||
**** Source
|
|
||||||
#+BEGIN_SRC C :tangle qmckl_context.c
|
|
||||||
qmckl_context qmckl_context_set_precision(const qmckl_context context, const int precision) {
|
qmckl_context qmckl_context_set_precision(const qmckl_context context, const int precision) {
|
||||||
qmckl_context new_context = qmckl_context_copy(context);
|
qmckl_context new_context = qmckl_context_copy(context);
|
||||||
if (new_context == 0) return 0;
|
if (new_context == 0) return 0;
|
||||||
@ -364,10 +364,10 @@ qmckl_context qmckl_context_set_precision(const qmckl_context context, const int
|
|||||||
|
|
||||||
return new_context;
|
return new_context;
|
||||||
}
|
}
|
||||||
#+END_SRC
|
#+END_SRC
|
||||||
|
|
||||||
**** Fortran interface
|
***** Fortran interface
|
||||||
#+BEGIN_SRC f90 :tangle qmckl_f.f90
|
#+BEGIN_SRC f90 :tangle qmckl_f.f90
|
||||||
interface
|
interface
|
||||||
integer (c_int32_t) function qmckl_context_set_precision(context, precision) bind(C)
|
integer (c_int32_t) function qmckl_context_set_precision(context, precision) bind(C)
|
||||||
use, intrinsic :: iso_c_binding
|
use, intrinsic :: iso_c_binding
|
||||||
@ -375,17 +375,17 @@ qmckl_context qmckl_context_set_precision(const qmckl_context context, const int
|
|||||||
integer (c_int32_t), intent(in), value :: precision
|
integer (c_int32_t), intent(in), value :: precision
|
||||||
end function qmckl_context_set_precision
|
end function qmckl_context_set_precision
|
||||||
end interface
|
end interface
|
||||||
|
#+END_SRC
|
||||||
|
|
||||||
|
***** TODO Tests :noexport:
|
||||||
|
**** =qmckl_context_set_range=
|
||||||
|
Returns a copy of the context with a different precision parameter.
|
||||||
|
#+BEGIN_SRC C :comments org :tangle qmckl.h
|
||||||
|
qmckl_context qmckl_context_set_range(const qmckl_context context, const int range);
|
||||||
#+END_SRC
|
#+END_SRC
|
||||||
|
|
||||||
**** TODO Tests :noexport:
|
***** Source
|
||||||
*** =qmckl_context_set_range=
|
#+BEGIN_SRC C :tangle qmckl_context.c
|
||||||
Returns a copy of the context with a different precision parameter.
|
|
||||||
#+BEGIN_SRC C :comments org :tangle qmckl.h
|
|
||||||
qmckl_context qmckl_context_set_range(const qmckl_context context, const int range);
|
|
||||||
#+END_SRC
|
|
||||||
|
|
||||||
**** Source
|
|
||||||
#+BEGIN_SRC C :tangle qmckl_context.c
|
|
||||||
qmckl_context qmckl_context_set_range(const qmckl_context context, const int range) {
|
qmckl_context qmckl_context_set_range(const qmckl_context context, const int range) {
|
||||||
qmckl_context new_context = qmckl_context_copy(context);
|
qmckl_context new_context = qmckl_context_copy(context);
|
||||||
if (new_context == 0) return 0;
|
if (new_context == 0) return 0;
|
||||||
@ -394,10 +394,10 @@ qmckl_context qmckl_context_set_range(const qmckl_context context, const int ran
|
|||||||
|
|
||||||
return new_context;
|
return new_context;
|
||||||
}
|
}
|
||||||
#+END_SRC
|
#+END_SRC
|
||||||
|
|
||||||
**** Fortran interface
|
***** Fortran interface
|
||||||
#+BEGIN_SRC f90 :tangle qmckl_f.f90
|
#+BEGIN_SRC f90 :tangle qmckl_f.f90
|
||||||
interface
|
interface
|
||||||
integer (c_int32_t) function qmckl_context_set_range(context, range) bind(C)
|
integer (c_int32_t) function qmckl_context_set_range(context, range) bind(C)
|
||||||
use, intrinsic :: iso_c_binding
|
use, intrinsic :: iso_c_binding
|
||||||
@ -405,102 +405,102 @@ qmckl_context qmckl_context_set_range(const qmckl_context context, const int ran
|
|||||||
integer (c_int32_t), intent(in), value :: range
|
integer (c_int32_t), intent(in), value :: range
|
||||||
end function qmckl_context_set_range
|
end function qmckl_context_set_range
|
||||||
end interface
|
end interface
|
||||||
|
#+END_SRC
|
||||||
|
|
||||||
|
***** TODO Tests :noexport:
|
||||||
|
|
||||||
|
**** =qmckl_context_get_precision=
|
||||||
|
Returns the value of the numerical precision in the context
|
||||||
|
#+BEGIN_SRC C :comments org :tangle qmckl.h
|
||||||
|
int32_t qmckl_context_get_precision(const qmckl_context context);
|
||||||
#+END_SRC
|
#+END_SRC
|
||||||
|
|
||||||
**** TODO Tests :noexport:
|
***** Source
|
||||||
|
#+BEGIN_SRC C :tangle qmckl_context.c
|
||||||
*** =qmckl_context_get_precision=
|
|
||||||
Returns the value of the numerical precision in the context
|
|
||||||
#+BEGIN_SRC C :comments org :tangle qmckl.h
|
|
||||||
int32_t qmckl_context_get_precision(const qmckl_context context);
|
|
||||||
#+END_SRC
|
|
||||||
|
|
||||||
**** Source
|
|
||||||
#+BEGIN_SRC C :tangle qmckl_context.c
|
|
||||||
int qmckl_context_get_precision(const qmckl_context context) {
|
int qmckl_context_get_precision(const qmckl_context context) {
|
||||||
const qmckl_context_struct* ctx = (qmckl_context_struct*) context;
|
const qmckl_context_struct* ctx = (qmckl_context_struct*) context;
|
||||||
return ctx->precision;
|
return ctx->precision;
|
||||||
}
|
}
|
||||||
#+END_SRC
|
#+END_SRC
|
||||||
|
|
||||||
**** Fortran interface
|
***** Fortran interface
|
||||||
#+BEGIN_SRC f90 :tangle qmckl_f.f90
|
#+BEGIN_SRC f90 :tangle qmckl_f.f90
|
||||||
interface
|
interface
|
||||||
integer (c_int32_t) function qmckl_context_get_precision(context) bind(C)
|
integer (c_int32_t) function qmckl_context_get_precision(context) bind(C)
|
||||||
use, intrinsic :: iso_c_binding
|
use, intrinsic :: iso_c_binding
|
||||||
integer (c_int64_t), intent(in), value :: context
|
integer (c_int64_t), intent(in), value :: context
|
||||||
end function qmckl_context_get_precision
|
end function qmckl_context_get_precision
|
||||||
end interface
|
end interface
|
||||||
|
#+END_SRC
|
||||||
|
|
||||||
|
***** TODO Tests :noexport:
|
||||||
|
**** =qmckl_context_get_range=
|
||||||
|
Returns the value of the numerical range in the context
|
||||||
|
#+BEGIN_SRC C :comments org :tangle qmckl.h
|
||||||
|
int32_t qmckl_context_get_range(const qmckl_context context);
|
||||||
#+END_SRC
|
#+END_SRC
|
||||||
|
|
||||||
**** TODO Tests :noexport:
|
***** Source
|
||||||
*** =qmckl_context_get_range=
|
#+BEGIN_SRC C :tangle qmckl_context.c
|
||||||
Returns the value of the numerical range in the context
|
|
||||||
#+BEGIN_SRC C :comments org :tangle qmckl.h
|
|
||||||
int32_t qmckl_context_get_range(const qmckl_context context);
|
|
||||||
#+END_SRC
|
|
||||||
|
|
||||||
**** Source
|
|
||||||
#+BEGIN_SRC C :tangle qmckl_context.c
|
|
||||||
int qmckl_context_get_range(const qmckl_context context) {
|
int qmckl_context_get_range(const qmckl_context context) {
|
||||||
const qmckl_context_struct* ctx = (qmckl_context_struct*) context;
|
const qmckl_context_struct* ctx = (qmckl_context_struct*) context;
|
||||||
return ctx->range;
|
return ctx->range;
|
||||||
}
|
}
|
||||||
#+END_SRC
|
#+END_SRC
|
||||||
|
|
||||||
**** Fortran interface
|
***** Fortran interface
|
||||||
#+BEGIN_SRC f90 :tangle qmckl_f.f90
|
#+BEGIN_SRC f90 :tangle qmckl_f.f90
|
||||||
interface
|
interface
|
||||||
integer (c_int32_t) function qmckl_context_get_range(context) bind(C)
|
integer (c_int32_t) function qmckl_context_get_range(context) bind(C)
|
||||||
use, intrinsic :: iso_c_binding
|
use, intrinsic :: iso_c_binding
|
||||||
integer (c_int64_t), intent(in), value :: context
|
integer (c_int64_t), intent(in), value :: context
|
||||||
end function qmckl_context_get_range
|
end function qmckl_context_get_range
|
||||||
end interface
|
end interface
|
||||||
|
#+END_SRC
|
||||||
|
|
||||||
|
***** TODO Tests :noexport:
|
||||||
|
|
||||||
|
**** =qmckl_context_get_epsilon=
|
||||||
|
Returns $\epsilon = 2 / \log_{10} 2^{n-1}$ where =n= is the precision
|
||||||
|
#+BEGIN_SRC C :comments org :tangle qmckl.h
|
||||||
|
double qmckl_context_get_epsilon(const qmckl_context context);
|
||||||
#+END_SRC
|
#+END_SRC
|
||||||
|
|
||||||
**** TODO Tests :noexport:
|
***** Source
|
||||||
|
#+BEGIN_SRC C :tangle qmckl_context.c
|
||||||
*** =qmckl_context_get_epsilon=
|
|
||||||
Returns $\epsilon = 2 / \log_{10} 2^{n-1}$ where =n= is the precision
|
|
||||||
#+BEGIN_SRC C :comments org :tangle qmckl.h
|
|
||||||
double qmckl_context_get_epsilon(const qmckl_context context);
|
|
||||||
#+END_SRC
|
|
||||||
|
|
||||||
**** Source
|
|
||||||
#+BEGIN_SRC C :tangle qmckl_context.c
|
|
||||||
double qmckl_context_get_epsilon(const qmckl_context context) {
|
double qmckl_context_get_epsilon(const qmckl_context context) {
|
||||||
const qmckl_context_struct* ctx = (qmckl_context_struct*) context;
|
const qmckl_context_struct* ctx = (qmckl_context_struct*) context;
|
||||||
return 1.0 / ((double) ((int64_t) 1 << (ctx->precision-1)));
|
return 1.0 / ((double) ((int64_t) 1 << (ctx->precision-1)));
|
||||||
}
|
}
|
||||||
#+END_SRC
|
#+END_SRC
|
||||||
|
|
||||||
**** Fortran interface
|
***** Fortran interface
|
||||||
#+BEGIN_SRC f90 :tangle qmckl_f.f90
|
#+BEGIN_SRC f90 :tangle qmckl_f.f90
|
||||||
interface
|
interface
|
||||||
real (c_double) function qmckl_context_get_epsilon(context) bind(C)
|
real (c_double) function qmckl_context_get_epsilon(context) bind(C)
|
||||||
use, intrinsic :: iso_c_binding
|
use, intrinsic :: iso_c_binding
|
||||||
integer (c_int64_t), intent(in), value :: context
|
integer (c_int64_t), intent(in), value :: context
|
||||||
end function qmckl_context_get_epsilon
|
end function qmckl_context_get_epsilon
|
||||||
end interface
|
end interface
|
||||||
#+END_SRC
|
#+END_SRC
|
||||||
|
|
||||||
**** TODO Tests :noexport:
|
***** TODO Tests :noexport:
|
||||||
|
|
||||||
** Info about the molecular system
|
*** Info about the molecular system
|
||||||
|
|
||||||
*** TODO =qmckl_context_set_nucl_coord=
|
**** TODO =qmckl_context_set_nucl_coord=
|
||||||
*** TODO =qmckl_context_set_nucl_charge=
|
**** TODO =qmckl_context_set_nucl_charge=
|
||||||
*** TODO =qmckl_context_set_elec_num=
|
**** TODO =qmckl_context_set_elec_num=
|
||||||
|
|
||||||
** End of files :noexport:
|
*** End of files :noexport:
|
||||||
|
|
||||||
**** Test
|
***** Test
|
||||||
#+BEGIN_SRC C :comments link :tangle test_qmckl_context.c
|
#+BEGIN_SRC C :comments link :tangle test_qmckl_context.c
|
||||||
return MUNIT_OK;
|
return MUNIT_OK;
|
||||||
}
|
}
|
||||||
#+END_SRC
|
#+END_SRC
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
# -*- mode: org -*-
|
# -*- mode: org -*-
|
||||||
# vim: syntax=c
|
# vim: syntax=c
|
||||||
|
|||||||
@ -1,14 +1,14 @@
|
|||||||
* Computation of distances
|
** Computation of distances
|
||||||
|
|
||||||
Function for the computation of distances between particles.
|
Function for the computation of distances between particles.
|
||||||
|
|
||||||
3 files are produced:
|
3 files are produced:
|
||||||
- a source file : =qmckl_distance.f90=
|
- a source file : =qmckl_distance.f90=
|
||||||
- a C test file : =test_qmckl_distance.c=
|
- a C test file : =test_qmckl_distance.c=
|
||||||
- a Fortran test file : =test_qmckl_distance_f.f90=
|
- a Fortran test file : =test_qmckl_distance_f.f90=
|
||||||
|
|
||||||
*** Headers :noexport:
|
**** Headers :noexport:
|
||||||
#+BEGIN_SRC C :comments link :tangle test_qmckl_distance.c
|
#+BEGIN_SRC C :comments link :tangle test_qmckl_distance.c
|
||||||
#include <math.h>
|
#include <math.h>
|
||||||
#include "qmckl.h"
|
#include "qmckl.h"
|
||||||
#include "munit.h"
|
#include "munit.h"
|
||||||
@ -16,63 +16,63 @@ MunitResult test_qmckl_distance() {
|
|||||||
qmckl_context context;
|
qmckl_context context;
|
||||||
context = qmckl_context_create();
|
context = qmckl_context_create();
|
||||||
|
|
||||||
#+END_SRC
|
#+END_SRC
|
||||||
|
|
||||||
|
|
||||||
** Squared distance
|
*** Squared distance
|
||||||
|
|
||||||
*** =qmckl_distance_sq=
|
**** =qmckl_distance_sq=
|
||||||
|
|
||||||
Computes the matrix of the squared distances between all pairs of
|
Computes the matrix of the squared distances between all pairs of
|
||||||
points in two sets, one point within each set:
|
points in two sets, one point within each set:
|
||||||
\[
|
\[
|
||||||
C_{ij} = \sum_{k=1}^3 (A_{k,i}-B_{k,j})^2
|
C_{ij} = \sum_{k=1}^3 (A_{k,i}-B_{k,j})^2
|
||||||
\]
|
\]
|
||||||
|
|
||||||
**** Arguments
|
***** Arguments
|
||||||
|
|
||||||
| =context= | input | Global state |
|
| =context= | input | Global state |
|
||||||
| =transa= | input | Array =A= is =N=: Normal, =T=: Transposed |
|
| =transa= | input | Array =A= is =N=: Normal, =T=: Transposed |
|
||||||
| =transb= | input | Array =B= is =N=: Normal, =T=: Transposed |
|
| =transb= | input | Array =B= is =N=: Normal, =T=: Transposed |
|
||||||
| =m= | input | Number of points in the first set |
|
| =m= | input | Number of points in the first set |
|
||||||
| =n= | input | Number of points in the second set |
|
| =n= | input | Number of points in the second set |
|
||||||
| =A(lda,3)= | input | Array containing the $m \times 3$ matrix $A$ |
|
| =A(lda,3)= | input | Array containing the $m \times 3$ matrix $A$ |
|
||||||
| =lda= | input | Leading dimension of array =A= |
|
| =lda= | input | Leading dimension of array =A= |
|
||||||
| =B(ldb,3)= | input | Array containing the $n \times 3$ matrix $B$ |
|
| =B(ldb,3)= | input | Array containing the $n \times 3$ matrix $B$ |
|
||||||
| =ldb= | input | Leading dimension of array =B= |
|
| =ldb= | input | Leading dimension of array =B= |
|
||||||
| =C(ldc,n)= | output | Array containing the $m \times n$ matrix $C$ |
|
| =C(ldc,n)= | output | Array containing the $m \times n$ matrix $C$ |
|
||||||
| =ldc= | input | Leading dimension of array =C= |
|
| =ldc= | input | Leading dimension of array =C= |
|
||||||
|
|
||||||
**** Requirements
|
***** Requirements
|
||||||
|
|
||||||
- =context= is not 0
|
- =context= is not 0
|
||||||
- =m= > 0
|
- =m= > 0
|
||||||
- =n= > 0
|
- =n= > 0
|
||||||
- =lda= >= 3 if =transa= is =N=
|
- =lda= >= 3 if =transa= is =N=
|
||||||
- =lda= >= m if =transa= is =T=
|
- =lda= >= m if =transa= is =T=
|
||||||
- =ldb= >= 3 if =transb= is =N=
|
- =ldb= >= 3 if =transb= is =N=
|
||||||
- =ldb= >= n if =transb= is =T=
|
- =ldb= >= n if =transb= is =T=
|
||||||
- =ldc= >= m if =transa= is =
|
- =ldc= >= m if =transa= is =
|
||||||
- =A= is allocated with at least $3 \times m \times 8$ bytes
|
- =A= is allocated with at least $3 \times m \times 8$ bytes
|
||||||
- =B= is allocated with at least $3 \times n \times 8$ bytes
|
- =B= is allocated with at least $3 \times n \times 8$ bytes
|
||||||
- =C= is allocated with at least $m \times n \times 8$ bytes
|
- =C= is allocated with at least $m \times n \times 8$ bytes
|
||||||
|
|
||||||
**** Performance
|
***** Performance
|
||||||
|
|
||||||
This function might be more efficient when =A= and =B= are
|
This function might be more efficient when =A= and =B= are
|
||||||
transposed.
|
transposed.
|
||||||
|
|
||||||
#+BEGIN_SRC C :comments org :tangle qmckl.h
|
#+BEGIN_SRC C :comments org :tangle qmckl.h
|
||||||
qmckl_exit_code qmckl_distance_sq(const qmckl_context context,
|
qmckl_exit_code qmckl_distance_sq(const qmckl_context context,
|
||||||
const char transa, const char transb,
|
const char transa, const char transb,
|
||||||
const int64_t m, const int64_t n,
|
const int64_t m, const int64_t n,
|
||||||
const double *A, const int64_t lda,
|
const double *A, const int64_t lda,
|
||||||
const double *B, const int64_t ldb,
|
const double *B, const int64_t ldb,
|
||||||
const double *C, const int64_t ldc);
|
const double *C, const int64_t ldc);
|
||||||
#+END_SRC
|
#+END_SRC
|
||||||
|
|
||||||
**** Source
|
***** Source
|
||||||
#+BEGIN_SRC f90 :tangle qmckl_distance.f90
|
#+BEGIN_SRC f90 :tangle qmckl_distance.f90
|
||||||
integer function qmckl_distance_sq_f(context, transa, transb, m, n, A, LDA, B, LDB, C, LDC) result(info)
|
integer function qmckl_distance_sq_f(context, transa, transb, m, n, A, LDA, B, LDB, C, LDC) result(info)
|
||||||
implicit none
|
implicit none
|
||||||
integer*8 , intent(in) :: context
|
integer*8 , intent(in) :: context
|
||||||
@ -197,10 +197,10 @@ integer function qmckl_distance_sq_f(context, transa, transb, m, n, A, LDA, B, L
|
|||||||
end select
|
end select
|
||||||
|
|
||||||
end function qmckl_distance_sq_f
|
end function qmckl_distance_sq_f
|
||||||
#+END_SRC
|
#+END_SRC
|
||||||
|
|
||||||
**** C interface :noexport:
|
***** C interface :noexport:
|
||||||
#+BEGIN_SRC f90 :tangle qmckl_distance.f90
|
#+BEGIN_SRC f90 :tangle qmckl_distance.f90
|
||||||
integer(c_int32_t) function qmckl_distance_sq(context, transa, transb, m, n, A, LDA, B, LDB, C, LDC) &
|
integer(c_int32_t) function qmckl_distance_sq(context, transa, transb, m, n, A, LDA, B, LDB, C, LDC) &
|
||||||
bind(C) result(info)
|
bind(C) result(info)
|
||||||
use, intrinsic :: iso_c_binding
|
use, intrinsic :: iso_c_binding
|
||||||
@ -218,9 +218,9 @@ integer(c_int32_t) function qmckl_distance_sq(context, transa, transb, m, n, A,
|
|||||||
integer, external :: qmckl_distance_sq_f
|
integer, external :: qmckl_distance_sq_f
|
||||||
info = qmckl_distance_sq_f(context, transa, transb, m, n, A, LDA, B, LDB, C, LDC)
|
info = qmckl_distance_sq_f(context, transa, transb, m, n, A, LDA, B, LDB, C, LDC)
|
||||||
end function qmckl_distance_sq
|
end function qmckl_distance_sq
|
||||||
#+END_SRC
|
#+END_SRC
|
||||||
|
|
||||||
#+BEGIN_SRC f90 :tangle qmckl_f.f90
|
#+BEGIN_SRC f90 :tangle qmckl_f.f90
|
||||||
interface
|
interface
|
||||||
integer(c_int32_t) function qmckl_distance_sq(context, transa, transb, m, n, A, LDA, B, LDB, C, LDC) &
|
integer(c_int32_t) function qmckl_distance_sq(context, transa, transb, m, n, A, LDA, B, LDB, C, LDC) &
|
||||||
bind(C)
|
bind(C)
|
||||||
@ -237,10 +237,10 @@ end function qmckl_distance_sq
|
|||||||
real (c_double) , intent(out) :: C(ldc,n)
|
real (c_double) , intent(out) :: C(ldc,n)
|
||||||
end function qmckl_distance_sq
|
end function qmckl_distance_sq
|
||||||
end interface
|
end interface
|
||||||
#+END_SRC
|
#+END_SRC
|
||||||
|
|
||||||
**** Test :noexport:
|
***** Test :noexport:
|
||||||
#+BEGIN_SRC f90 :tangle test_qmckl_distance_f.f90
|
#+BEGIN_SRC f90 :tangle test_qmckl_distance_f.f90
|
||||||
integer(c_int32_t) function test_qmckl_distance_sq(context) bind(C)
|
integer(c_int32_t) function test_qmckl_distance_sq(context) bind(C)
|
||||||
use qmckl
|
use qmckl
|
||||||
implicit none
|
implicit none
|
||||||
@ -336,22 +336,22 @@ integer(c_int32_t) function test_qmckl_distance_sq(context) bind(C)
|
|||||||
|
|
||||||
deallocate(A,B,C)
|
deallocate(A,B,C)
|
||||||
end function test_qmckl_distance_sq
|
end function test_qmckl_distance_sq
|
||||||
#+END_SRC
|
#+END_SRC
|
||||||
|
|
||||||
#+BEGIN_SRC C :comments link :tangle test_qmckl_distance.c
|
#+BEGIN_SRC C :comments link :tangle test_qmckl_distance.c
|
||||||
int test_qmckl_distance_sq(qmckl_context context);
|
int test_qmckl_distance_sq(qmckl_context context);
|
||||||
munit_assert_int(0, ==, test_qmckl_distance_sq(context));
|
munit_assert_int(0, ==, test_qmckl_distance_sq(context));
|
||||||
#+END_SRC
|
#+END_SRC
|
||||||
** End of files :noexport:
|
*** End of files :noexport:
|
||||||
|
|
||||||
#+BEGIN_SRC C :comments link :tangle test_qmckl_distance.c
|
#+BEGIN_SRC C :comments link :tangle test_qmckl_distance.c
|
||||||
if (qmckl_context_destroy(context) != QMCKL_SUCCESS)
|
if (qmckl_context_destroy(context) != QMCKL_SUCCESS)
|
||||||
return QMCKL_FAILURE;
|
return QMCKL_FAILURE;
|
||||||
return MUNIT_OK;
|
return MUNIT_OK;
|
||||||
}
|
}
|
||||||
|
|
||||||
#+END_SRC
|
#+END_SRC
|
||||||
|
|
||||||
|
|
||||||
# -*- mode: org -*-
|
# -*- mode: org -*-
|
||||||
# vim: syntax=c
|
# vim: syntax=c
|
||||||
|
|||||||
@ -1,3 +1,8 @@
|
|||||||
|
* Acknowledgments
|
||||||
|
|
||||||
|
[[https://trex-coe.eu/sites/default/files/inline-images/euflag.jpg]]
|
||||||
|
[[https://trex-coe.eu][TREX: Targeting Real Chemical Accuracy at the Exascale]] project has received funding from the European Union’s Horizon 2020 - Research and Innovation program - under grant agreement no. 952165. The content of this document does not represent the opinion of the European Union, and the European Union is not responsible for any use that might be made of such content.
|
||||||
|
|
||||||
* End of header files :noexport:
|
* End of header files :noexport:
|
||||||
|
|
||||||
#+BEGIN_SRC C :tangle qmckl.h
|
#+BEGIN_SRC C :tangle qmckl.h
|
||||||
|
|||||||
@ -1,33 +1,33 @@
|
|||||||
* Memory management
|
** Memory management
|
||||||
|
|
||||||
We override the allocation functions to enable the possibility of
|
We override the allocation functions to enable the possibility of
|
||||||
optimized libraries to fine-tune the memory allocation.
|
optimized libraries to fine-tune the memory allocation.
|
||||||
|
|
||||||
2 files are produced:
|
2 files are produced:
|
||||||
- a source file : =qmckl_memory.c=
|
- a source file : =qmckl_memory.c=
|
||||||
- a test file : =test_qmckl_memory.c=
|
- a test file : =test_qmckl_memory.c=
|
||||||
|
|
||||||
** Headers :noexport:
|
*** Headers :noexport:
|
||||||
#+BEGIN_SRC C :tangle qmckl_memory.c
|
#+BEGIN_SRC C :tangle qmckl_memory.c
|
||||||
#include "qmckl.h"
|
#include "qmckl.h"
|
||||||
#+END_SRC
|
#+END_SRC
|
||||||
|
|
||||||
#+BEGIN_SRC C :tangle test_qmckl_memory.c
|
#+BEGIN_SRC C :tangle test_qmckl_memory.c
|
||||||
#include "qmckl.h"
|
#include "qmckl.h"
|
||||||
#include "munit.h"
|
#include "munit.h"
|
||||||
MunitResult test_qmckl_memory() {
|
MunitResult test_qmckl_memory() {
|
||||||
#+END_SRC
|
#+END_SRC
|
||||||
|
|
||||||
** =qmckl_malloc=
|
*** =qmckl_malloc=
|
||||||
|
|
||||||
Memory allocation function, letting the library choose how the
|
Memory allocation function, letting the library choose how the
|
||||||
memory will be allocated, and a pointer is returned to the user.
|
memory will be allocated, and a pointer is returned to the user.
|
||||||
|
|
||||||
#+BEGIN_SRC C :tangle qmckl.h
|
#+BEGIN_SRC C :tangle qmckl.h
|
||||||
void* qmckl_malloc(const qmckl_context ctx, const size_t size);
|
void* qmckl_malloc(const qmckl_context ctx, const size_t size);
|
||||||
#+END_SRC
|
#+END_SRC
|
||||||
|
|
||||||
#+BEGIN_SRC f90 :tangle qmckl_f.f90
|
#+BEGIN_SRC f90 :tangle qmckl_f.f90
|
||||||
interface
|
interface
|
||||||
type (c_ptr) function qmckl_malloc (context, size) bind(C)
|
type (c_ptr) function qmckl_malloc (context, size) bind(C)
|
||||||
use, intrinsic :: iso_c_binding
|
use, intrinsic :: iso_c_binding
|
||||||
@ -35,10 +35,10 @@ void* qmckl_malloc(const qmckl_context ctx, const size_t size);
|
|||||||
integer (c_int64_t), intent(in), value :: size
|
integer (c_int64_t), intent(in), value :: size
|
||||||
end function qmckl_malloc
|
end function qmckl_malloc
|
||||||
end interface
|
end interface
|
||||||
#+END_SRC
|
#+END_SRC
|
||||||
|
|
||||||
*** Source
|
**** Source
|
||||||
#+BEGIN_SRC C :tangle qmckl_memory.c
|
#+BEGIN_SRC C :tangle qmckl_memory.c
|
||||||
void* qmckl_malloc(const qmckl_context ctx, const size_t size) {
|
void* qmckl_malloc(const qmckl_context ctx, const size_t size) {
|
||||||
if (ctx == (qmckl_context) 0) {
|
if (ctx == (qmckl_context) 0) {
|
||||||
/* Avoids unused parameter error */
|
/* Avoids unused parameter error */
|
||||||
@ -47,10 +47,10 @@ void* qmckl_malloc(const qmckl_context ctx, const size_t size) {
|
|||||||
return malloc( (size_t) size );
|
return malloc( (size_t) size );
|
||||||
}
|
}
|
||||||
|
|
||||||
#+END_SRC
|
#+END_SRC
|
||||||
|
|
||||||
*** Test :noexport:
|
**** Test :noexport:
|
||||||
#+BEGIN_SRC C :tangle test_qmckl_memory.c
|
#+BEGIN_SRC C :tangle test_qmckl_memory.c
|
||||||
int *a;
|
int *a;
|
||||||
a = (int*) qmckl_malloc( (qmckl_context) 1, 3*sizeof(int));
|
a = (int*) qmckl_malloc( (qmckl_context) 1, 3*sizeof(int));
|
||||||
a[0] = 1;
|
a[0] = 1;
|
||||||
@ -59,43 +59,43 @@ a[2] = 3;
|
|||||||
munit_assert_int(a[0], ==, 1);
|
munit_assert_int(a[0], ==, 1);
|
||||||
munit_assert_int(a[1], ==, 2);
|
munit_assert_int(a[1], ==, 2);
|
||||||
munit_assert_int(a[2], ==, 3);
|
munit_assert_int(a[2], ==, 3);
|
||||||
|
#+END_SRC
|
||||||
|
|
||||||
|
*** =qmckl_free=
|
||||||
|
|
||||||
|
#+BEGIN_SRC C :tangle qmckl.h
|
||||||
|
void qmckl_free(void *ptr);
|
||||||
#+END_SRC
|
#+END_SRC
|
||||||
|
|
||||||
** =qmckl_free=
|
#+BEGIN_SRC f90 :tangle qmckl_f.f90
|
||||||
|
|
||||||
#+BEGIN_SRC C :tangle qmckl.h
|
|
||||||
void qmckl_free(void *ptr);
|
|
||||||
#+END_SRC
|
|
||||||
|
|
||||||
#+BEGIN_SRC f90 :tangle qmckl_f.f90
|
|
||||||
interface
|
interface
|
||||||
subroutine qmckl_free (ptr) bind(C)
|
subroutine qmckl_free (ptr) bind(C)
|
||||||
use, intrinsic :: iso_c_binding
|
use, intrinsic :: iso_c_binding
|
||||||
type (c_ptr), intent(in), value :: ptr
|
type (c_ptr), intent(in), value :: ptr
|
||||||
end subroutine qmckl_free
|
end subroutine qmckl_free
|
||||||
end interface
|
end interface
|
||||||
#+END_SRC
|
#+END_SRC
|
||||||
*** Source
|
**** Source
|
||||||
#+BEGIN_SRC C :tangle qmckl_memory.c
|
#+BEGIN_SRC C :tangle qmckl_memory.c
|
||||||
void qmckl_free(void *ptr) {
|
void qmckl_free(void *ptr) {
|
||||||
free(ptr);
|
free(ptr);
|
||||||
}
|
}
|
||||||
#+END_SRC
|
#+END_SRC
|
||||||
|
|
||||||
*** Test :noexport:
|
**** Test :noexport:
|
||||||
#+BEGIN_SRC C :tangle test_qmckl_memory.c
|
#+BEGIN_SRC C :tangle test_qmckl_memory.c
|
||||||
qmckl_free(a);
|
qmckl_free(a);
|
||||||
#+END_SRC
|
#+END_SRC
|
||||||
|
|
||||||
** End of files :noexport:
|
*** End of files :noexport:
|
||||||
|
|
||||||
*** Test
|
**** Test
|
||||||
#+BEGIN_SRC C :comments org :tangle test_qmckl_memory.c
|
#+BEGIN_SRC C :comments org :tangle test_qmckl_memory.c
|
||||||
return MUNIT_OK;
|
return MUNIT_OK;
|
||||||
}
|
}
|
||||||
|
|
||||||
#+END_SRC
|
#+END_SRC
|
||||||
|
|
||||||
|
|
||||||
# -*- mode: org -*-
|
# -*- mode: org -*-
|
||||||
# vim: syntax=c
|
# vim: syntax=c
|
||||||
|
|||||||
@ -1,18 +1,11 @@
|
|||||||
#+TITLE: QMCkl test
|
* QMCkl test :noexport:
|
||||||
|
|
||||||
#+HTML_HEAD: <link rel="stylesheet" type="text/css" href="http://www.pirilampo.org/styles/readtheorg/css/htmlize.css"/>
|
This file is the main program of the unit tests. The tests rely on the
|
||||||
#+HTML_HEAD: <link rel="stylesheet" type="text/css" href="http://www.pirilampo.org/styles/readtheorg/css/readtheorg.css"/>
|
$\mu$unit framework, which is provided as a git submodule.
|
||||||
#+HTML_HEAD: <script src="https://ajax.googleapis.com/ajax/libs/jquery/2.1.3/jquery.min.js"></script>
|
|
||||||
#+HTML_HEAD: <script src="https://maxcdn.bootstrapcdn.com/bootstrap/3.3.4/js/bootstrap.min.js"></script>
|
|
||||||
#+HTML_HEAD: <script type="text/javascript" src="http://www.pirilampo.org/styles/lib/js/jquery.stickytableheaders.js"></script>
|
|
||||||
#+HTML_HEAD: <script type="text/javascript" src="http://www.pirilampo.org/styles/readtheorg/js/readtheorg.js"></script>
|
|
||||||
|
|
||||||
This file is the main program of the unit tests. The tests rely on the
|
First, we use a script to find the list of all the produced test files:
|
||||||
$\mu$unit framework, which is provided as a git submodule.
|
#+NAME: test-files
|
||||||
|
#+BEGIN_SRC sh :exports none :results value
|
||||||
First, we use a script to find the list of all the produced test files:
|
|
||||||
#+NAME: test-files
|
|
||||||
#+BEGIN_SRC sh :exports none :results value
|
|
||||||
grep BEGIN_SRC *.org | \
|
grep BEGIN_SRC *.org | \
|
||||||
grep test_qmckl_ | \
|
grep test_qmckl_ | \
|
||||||
rev | \
|
rev | \
|
||||||
@ -20,57 +13,57 @@ grep BEGIN_SRC *.org | \
|
|||||||
rev | \
|
rev | \
|
||||||
sort | \
|
sort | \
|
||||||
uniq
|
uniq
|
||||||
#+END_SRC
|
#+END_SRC
|
||||||
|
|
||||||
#+RESULTS: test-files
|
#+RESULTS: test-files
|
||||||
| test_qmckl_ao.c |
|
| test_qmckl_ao.c |
|
||||||
| test_qmckl_context.c |
|
| test_qmckl_context.c |
|
||||||
| test_qmckl_distance.c |
|
| test_qmckl_distance.c |
|
||||||
| test_qmckl_memory.c |
|
| test_qmckl_memory.c |
|
||||||
|
|
||||||
We generate the function headers
|
We generate the function headers
|
||||||
#+BEGIN_SRC sh :var files=test-files :exports output :results raw
|
#+BEGIN_SRC sh :var files=test-files :exports output :results raw
|
||||||
echo "#+NAME: headers"
|
echo "#+NAME: headers"
|
||||||
echo "#+BEGIN_SRC C :tangle no"
|
echo "#+BEGIN_SRC C :tangle no"
|
||||||
for file in $files
|
for file in $files
|
||||||
do
|
do
|
||||||
routine=${file%.c}
|
routine=${file%.c}
|
||||||
echo "MunitResult ${routine}();"
|
echo "MunitResult ${routine}();"
|
||||||
done
|
done
|
||||||
echo "#+END_SRC"
|
echo "#+END_SRC"
|
||||||
#+END_SRC
|
#+END_SRC
|
||||||
|
|
||||||
#+RESULTS:
|
#+RESULTS:
|
||||||
#+NAME: headers
|
#+NAME: headers
|
||||||
#+BEGIN_SRC C :tangle no
|
#+BEGIN_SRC C :tangle no
|
||||||
MunitResult test_qmckl_ao();
|
MunitResult test_qmckl_ao();
|
||||||
MunitResult test_qmckl_context();
|
MunitResult test_qmckl_context();
|
||||||
MunitResult test_qmckl_distance();
|
MunitResult test_qmckl_distance();
|
||||||
MunitResult test_qmckl_memory();
|
MunitResult test_qmckl_memory();
|
||||||
#+END_SRC
|
#+END_SRC
|
||||||
|
|
||||||
and the required function calls:
|
and the required function calls:
|
||||||
#+BEGIN_SRC sh :var files=test-files :exports output :results raw
|
#+BEGIN_SRC sh :var files=test-files :exports output :results raw
|
||||||
echo "#+NAME: calls"
|
echo "#+NAME: calls"
|
||||||
echo "#+BEGIN_SRC C :tangle no"
|
echo "#+BEGIN_SRC C :tangle no"
|
||||||
for file in $files
|
for file in $files
|
||||||
do
|
do
|
||||||
routine=${file%.c}
|
routine=${file%.c}
|
||||||
echo " { (char*) \"${routine}\", ${routine}, NULL,NULL,MUNIT_TEST_OPTION_NONE,NULL},"
|
echo " { (char*) \"${routine}\", ${routine}, NULL,NULL,MUNIT_TEST_OPTION_NONE,NULL},"
|
||||||
done
|
done
|
||||||
echo "#+END_SRC"
|
echo "#+END_SRC"
|
||||||
#+END_SRC
|
#+END_SRC
|
||||||
|
|
||||||
#+RESULTS:
|
#+RESULTS:
|
||||||
#+NAME: calls
|
#+NAME: calls
|
||||||
#+BEGIN_SRC C :tangle no
|
#+BEGIN_SRC C :tangle no
|
||||||
{ (char*) "test_qmckl_ao", test_qmckl_ao, NULL,NULL,MUNIT_TEST_OPTION_NONE,NULL},
|
{ (char*) "test_qmckl_ao", test_qmckl_ao, NULL,NULL,MUNIT_TEST_OPTION_NONE,NULL},
|
||||||
{ (char*) "test_qmckl_context", test_qmckl_context, NULL,NULL,MUNIT_TEST_OPTION_NONE,NULL},
|
{ (char*) "test_qmckl_context", test_qmckl_context, NULL,NULL,MUNIT_TEST_OPTION_NONE,NULL},
|
||||||
{ (char*) "test_qmckl_distance", test_qmckl_distance, NULL,NULL,MUNIT_TEST_OPTION_NONE,NULL},
|
{ (char*) "test_qmckl_distance", test_qmckl_distance, NULL,NULL,MUNIT_TEST_OPTION_NONE,NULL},
|
||||||
{ (char*) "test_qmckl_memory", test_qmckl_memory, NULL,NULL,MUNIT_TEST_OPTION_NONE,NULL},
|
{ (char*) "test_qmckl_memory", test_qmckl_memory, NULL,NULL,MUNIT_TEST_OPTION_NONE,NULL},
|
||||||
#+END_SRC
|
#+END_SRC
|
||||||
|
|
||||||
#+BEGIN_SRC C :comments link :noweb yes :tangle test_qmckl.c
|
#+BEGIN_SRC C :comments link :noweb yes :tangle test_qmckl.c
|
||||||
#include "qmckl.h"
|
#include "qmckl.h"
|
||||||
#include "munit.h"
|
#include "munit.h"
|
||||||
<<headers>>
|
<<headers>>
|
||||||
@ -78,15 +71,15 @@ echo "#+END_SRC"
|
|||||||
int main(int argc, char* argv[MUNIT_ARRAY_PARAM(argc + 1)]) {
|
int main(int argc, char* argv[MUNIT_ARRAY_PARAM(argc + 1)]) {
|
||||||
static MunitTest test_suite_tests[] =
|
static MunitTest test_suite_tests[] =
|
||||||
{
|
{
|
||||||
<<calls>>
|
<<calls>>
|
||||||
{ NULL, NULL, NULL, NULL, MUNIT_TEST_OPTION_NONE, NULL }
|
{ NULL, NULL, NULL, NULL, MUNIT_TEST_OPTION_NONE, NULL }
|
||||||
};
|
};
|
||||||
|
|
||||||
static const MunitSuite test_suite =
|
static const MunitSuite test_suite =
|
||||||
{
|
{
|
||||||
(char*) "", test_suite_tests, NULL, 1, MUNIT_SUITE_OPTION_NONE
|
(char*) "", test_suite_tests, NULL, 1, MUNIT_SUITE_OPTION_NONE
|
||||||
};
|
};
|
||||||
|
|
||||||
return munit_suite_main(&test_suite, (void*) "µnit", argc, argv);
|
return munit_suite_main(&test_suite, (void*) "µnit", argc, argv);
|
||||||
}
|
}
|
||||||
#+END_SRC
|
#+END_SRC
|
||||||
|
|||||||
Loading…
Reference in New Issue
Block a user