mirror of
https://github.com/TREX-CoE/qmckl.git
synced 2024-08-17 02:41:43 +02:00
Simplify org-mode
This commit is contained in:
parent
e774a725b9
commit
ccc1b835d1
13
src/Makefile
13
src/Makefile
@ -5,7 +5,7 @@ FC=gfortran -g
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FFLAGS=-fPIC -fcheck=all -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant -Wuninitialized -fbacktrace -ffpe-trap=zero,overflow,underflow -finit-real=nan
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LIBS=-lgfortran -lm
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#
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#CC=icc -xHost
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#CFLAGS=-fPIC -g -O2
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#
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@ -30,15 +30,18 @@ libqmckl.so: Makefile.generated
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test: Makefile.generated
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$(MAKE) -f Makefile.generated test
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$(MERGED_ORG): $(ORG_SOURCE_FILES)
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./merge_org.sh
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doc:$(MERGED_ORG)
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doc: $(ORG_SOURCE_FILES)
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./merge_org.sh
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./create_doc.sh $(MERGED_ORG)
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rm $(MERGED_ORG)
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clean:
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rm -f qmckl.h test_qmckl_* test_qmckl.c test_qmckl qmckl_*.f90 qmckl_*.c qmckl_*.o qmckl_*.h Makefile.generated libqmckl.so *.html *.fh *.mod
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Makefile.generated: $(MERGED_ORG) Makefile create_makefile.sh
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Makefile.generated: Makefile create_makefile.sh $(ORG_SOURCE_FILES)
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./merge_org.sh
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./create_makefile.sh $(MERGED_ORG)
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rm $(MERGED_ORG)
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@ -6,6 +6,7 @@ for i in README.org \
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qmckl_context.org \
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qmckl_distance.org \
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qmckl_ao.org \
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qmckl_footer.org \
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test_qmckl.org
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do
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cat $i >> merged_qmckl.org
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@ -1,18 +1,11 @@
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# -*- mode: org -*-
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# vim: syntax=c
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#+TITLE: QMCkl C header
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* QMCKL header file
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#+HTML_HEAD: <link rel="stylesheet" type="text/css" href="http://www.pirilampo.org/styles/readtheorg/css/htmlize.css"/>
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#+HTML_HEAD: <link rel="stylesheet" type="text/css" href="http://www.pirilampo.org/styles/readtheorg/css/readtheorg.css"/>
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#+HTML_HEAD: <script src="https://ajax.googleapis.com/ajax/libs/jquery/2.1.3/jquery.min.js"></script>
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#+HTML_HEAD: <script src="https://maxcdn.bootstrapcdn.com/bootstrap/3.3.4/js/bootstrap.min.js"></script>
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#+HTML_HEAD: <script type="text/javascript" src="http://www.pirilampo.org/styles/lib/js/jquery.stickytableheaders.js"></script>
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#+HTML_HEAD: <script type="text/javascript" src="http://www.pirilampo.org/styles/readtheorg/js/readtheorg.js"></script>
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This file produces the =qmckl.h= header file, which is to be included
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when qmckl functions are used.
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This file produces the =qmckl.h= header file, which is included in all
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other C header files. It is the main entry point to the library.
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We also create here the =qmckl_f.f90= which is the Fortran interface file.
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We also create the =qmckl_f.f90= which is the Fortran equivalent.
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** Top of header files :noexport:
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#+BEGIN_SRC C :tangle qmckl.h
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#ifndef QMCKL_H
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@ -26,14 +19,16 @@ module qmckl
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use, intrinsic :: iso_c_binding
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#+END_SRC
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* Constants
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The bottoms of the files are located in the [[qmckl_footer.org]] file.
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** Success/failure
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** Constants
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*** Success/failure
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These are the codes returned by the functions to indicate success
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or failure. All such functions should have as a return type =qmckl_exit_code=.
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#+BEGIN_SRC C :tangle qmckl.h
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#+BEGIN_SRC C :comments org :tangle qmckl.h
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#define QMCKL_SUCCESS 0
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#define QMCKL_FAILURE 1
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@ -42,63 +37,27 @@ typedef int64_t qmckl_context ;
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#+END_SRC
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#+BEGIN_SRC f90 :tangle qmckl_f.f90
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#+BEGIN_SRC f90 :comments org :tangle qmckl_f.f90
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integer, parameter :: QMCKL_SUCCESS = 0
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integer, parameter :: QMCKL_FAILURE = 0
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#+END_SRC
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** Precision-related constants
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*** Precision-related constants
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Controlling numerical precision enables optimizations. Here, the
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default parameters determining the target numerical precision and
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range are defined.
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#+BEGIN_SRC C :tangle qmckl.h
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#+BEGIN_SRC C :comments org :tangle qmckl.h
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#define QMCKL_DEFAULT_PRECISION 53
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#define QMCKL_DEFAULT_RANGE 11
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#+END_SRC
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#+BEGIN_SRC f90 :tangle qmckl_f.f90
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#+BEGIN_SRC f90 :comments org :tangle qmckl_f.f90
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integer, parameter :: QMCKL_DEFAULT_PRECISION = 53
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integer, parameter :: QMCKL_DEFAULT_RANGE = 11
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#+END_SRC
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* Header files
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All the functions expoed in the API are defined in the following
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header files.
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#+BEGIN_SRC C :tangle qmckl.h
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#include "qmckl_memory.h"
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#include "qmckl_context.h"
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#include "qmckl_distance.h"
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#include "qmckl_ao.h"
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#+END_SRC
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#+BEGIN_SRC f90 :tangle qmckl_f.f90
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! include 'qmckl_memory.fh'
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include 'qmckl_context.fh'
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include 'qmckl_distance.fh'
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include 'qmckl_ao.fh'
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#+END_SRC
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* End of header
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#+BEGIN_SRC C :tangle qmckl.h
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#endif
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#+END_SRC
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#+BEGIN_SRC f90 :tangle qmckl_f.f90
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end module qmckl
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#+END_SRC
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* Include all other org files here :noexport:
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#+INCLUDE: qmckl_memory.org
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#+INCLUDE: qmckl_context.org
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#+INCLUDE: qmckl_distance.org
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#+INCLUDE: qmckl_ao.org
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# -*- mode: org -*-
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# vim: syntax=c
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127
src/qmckl_ao.org
127
src/qmckl_ao.org
@ -1,33 +1,16 @@
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# -*- mode: org -*-
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# vim: syntax=c
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#+TITLE: Atomic Orbitals
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* Atomic Orbitals
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#+HTML_HEAD: <link rel="stylesheet" type="text/css" href="http://www.pirilampo.org/styles/readtheorg/css/htmlize.css"/>
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#+HTML_HEAD: <link rel="stylesheet" type="text/css" href="http://www.pirilampo.org/styles/readtheorg/css/readtheorg.css"/>
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#+HTML_HEAD: <script src="https://ajax.googleapis.com/ajax/libs/jquery/2.1.3/jquery.min.js"></script>
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#+HTML_HEAD: <script src="https://maxcdn.bootstrapcdn.com/bootstrap/3.3.4/js/bootstrap.min.js"></script>
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#+HTML_HEAD: <script type="text/javascript" src="http://www.pirilampo.org/styles/lib/js/jquery.stickytableheaders.js"></script>
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#+HTML_HEAD: <script type="text/javascript" src="http://www.pirilampo.org/styles/readtheorg/js/readtheorg.js"></script>
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This files contains all the routines for the computation of the
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values, gradients and Laplacian of the atomic basis functions.
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4 files are produced:
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- a header file : =qmckl_ao.h=
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3 files are produced:
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- a source file : =qmckl_ao.f90=
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- a C test file : =test_qmckl_ao.c=
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- a Fortran test file : =test_qmckl_ao_f.f90=
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*** Header :noexport:
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#+BEGIN_SRC C :comments link :tangle qmckl_ao.h
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#ifndef QMCKL_AO_H
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#define QMCKL_AO_H
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#include "qmckl_context.h"
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#include "qmckl_distance.h"
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#+END_SRC
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*** Test :noexport:
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#+BEGIN_SRC C :comments link :tangle test_qmckl_ao.c
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** Test :noexport:
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#+BEGIN_SRC C :tangle test_qmckl_ao.c
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#include <math.h>
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#include "qmckl.h"
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#include "munit.h"
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@ -36,8 +19,7 @@ MunitResult test_qmckl_ao() {
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context = qmckl_context_create();
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#+END_SRC
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* Polynomials
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** Polynomials
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\[
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P_l(\mathbf{r},\mathbf{R}_i) = (x-X_i)^a (y-Y_i)^b (z-Z_i)^c
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@ -57,14 +39,14 @@ MunitResult test_qmckl_ao() {
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&& c(c-1) (x-X_i)^a (y-Y_i)^b (z-Z_i)^{c-1}
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\end{eqnarray*}
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** =qmckl_ao_powers=
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*** =qmckl_ao_powers=
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Computes all the powers of the =n= input data up to the given
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maximum value given in input for each of the $n$ points:
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\[ P_{ij} = X_j^i \]
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*** Arguments
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**** Arguments
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| =context= | input | Global state |
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| =n= | input | Number of values |
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@ -73,7 +55,7 @@ MunitResult test_qmckl_ao() {
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| =P(LDP,n)= | output | Array containing all the powers of =X= |
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| =LDP= | input | Leading dimension of array =P= |
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*** Requirements
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**** Requirements
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- =context= is not 0
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- =n= > 0
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@ -82,16 +64,16 @@ MunitResult test_qmckl_ao() {
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- =P= is allocated with at least $n \times \max_i \text{LMAX}_i \times 8$ bytes
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- =LDP= >= $\max_i$ =LMAX[i]=
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*** Header
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#+BEGIN_SRC C :comments link :tangle qmckl_ao.h
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**** Header
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#+BEGIN_SRC C :tangle qmckl.h
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qmckl_exit_code qmckl_ao_powers(const qmckl_context context,
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const int64_t n,
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const double *X, const int32_t *LMAX,
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const double *P, const int64_t LDP);
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#+END_SRC
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*** Source
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#+BEGIN_SRC f90 :comments link :tangle qmckl_ao.f90
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**** Source
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#+BEGIN_SRC f90 :tangle qmckl_ao.f90
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integer function qmckl_ao_powers_f(context, n, X, LMAX, P, ldp) result(info)
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implicit none
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integer*8 , intent(in) :: context
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@ -125,8 +107,8 @@ integer function qmckl_ao_powers_f(context, n, X, LMAX, P, ldp) result(info)
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end function qmckl_ao_powers_f
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#+END_SRC
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*** C interface :noexport:
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#+BEGIN_SRC f90 :comments link :tangle qmckl_ao.f90
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**** C interface :noexport:
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#+BEGIN_SRC f90 :tangle qmckl_ao.f90
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integer(c_int32_t) function qmckl_ao_powers(context, n, X, LMAX, P, ldp) &
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bind(C) result(info)
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use, intrinsic :: iso_c_binding
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@ -143,7 +125,7 @@ integer(c_int32_t) function qmckl_ao_powers(context, n, X, LMAX, P, ldp) &
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end function qmckl_ao_powers
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#+END_SRC
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#+BEGIN_SRC f90 :comments link :tangle qmckl_ao.fh
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#+BEGIN_SRC f90 :tangle qmckl_f.f90
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interface
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integer(c_int32_t) function qmckl_ao_powers(context, n, X, LMAX, P, ldp) bind(C)
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use, intrinsic :: iso_c_binding
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@ -157,8 +139,8 @@ end function qmckl_ao_powers
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end interface
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#+END_SRC
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*** Test :noexport:
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#+BEGIN_SRC f90 :comments link :tangle test_qmckl_ao_f.f90
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**** Test :noexport:
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#+BEGIN_SRC f90 :tangle test_qmckl_ao_f.f90
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integer(c_int32_t) function test_qmckl_ao_powers(context) bind(C)
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use qmckl
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implicit none
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@ -203,18 +185,18 @@ integer(c_int32_t) function test_qmckl_ao_powers(context) bind(C)
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end function test_qmckl_ao_powers
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#+END_SRC
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#+BEGIN_SRC C :comments link :tangle test_qmckl_ao.c
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#+BEGIN_SRC C :tangle test_qmckl_ao.c
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int test_qmckl_ao_powers(qmckl_context context);
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munit_assert_int(0, ==, test_qmckl_ao_powers(context));
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#+END_SRC
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** =qmckl_ao_polynomial_vgl=
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*** =qmckl_ao_polynomial_vgl=
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Computes the values, gradients and Laplacians at a given point of
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all polynomials with an angular momentum up to =lmax=.
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*** Arguments
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**** Arguments
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| =context= | input | Global state |
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| =X(3)= | input | Array containing the coordinates of the points |
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@ -226,7 +208,7 @@ munit_assert_int(0, ==, test_qmckl_ao_powers(context));
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| =VGL(ldv,5)= | output | Value, gradients and Laplacian of the polynomials |
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| =ldv= | input | Leading dimension of array =VGL= |
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*** Requirements
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**** Requirements
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- =context= is not 0
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- =n= > 0
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@ -239,8 +221,8 @@ munit_assert_int(0, ==, test_qmckl_ao_powers(context));
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- =VGL= is allocated with at least $n \times 5 \times 8$ bytes
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- On output, =n= should be equal to (=lmax=+1)(=lmax=+2)(=lmax=+3)/6
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*** Header
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#+BEGIN_SRC C :comments link :tangle qmckl_ao.h
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**** Header
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#+BEGIN_SRC C :tangle qmckl.h
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qmckl_exit_code qmckl_ao_polynomial_vgl(const qmckl_context context,
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const double *X, const double *R,
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const int32_t lmax, const int64_t *n,
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@ -248,8 +230,8 @@ qmckl_exit_code qmckl_ao_polynomial_vgl(const qmckl_context context,
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const double *VGL, const int64_t ldv);
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#+END_SRC
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*** Source
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#+BEGIN_SRC f90 :comments link :tangle qmckl_ao.f90
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**** Source
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#+BEGIN_SRC f90 :tangle qmckl_ao.f90
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integer function qmckl_ao_polynomial_vgl_f(context, X, R, lmax, n, L, ldl, VGL, ldv) result(info)
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implicit none
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integer*8 , intent(in) :: context
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@ -360,8 +342,8 @@ integer function qmckl_ao_polynomial_vgl_f(context, X, R, lmax, n, L, ldl, VGL,
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end function qmckl_ao_polynomial_vgl_f
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#+END_SRC
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*** C interface :noexport:
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#+BEGIN_SRC f90 :comments link :tangle qmckl_ao.f90
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**** C interface :noexport:
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#+BEGIN_SRC f90 :tangle qmckl_ao.f90
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integer(c_int32_t) function qmckl_ao_polynomial_vgl(context, X, R, lmax, n, L, ldl, VGL, ldv) &
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bind(C) result(info)
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use, intrinsic :: iso_c_binding
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@ -380,7 +362,7 @@ integer(c_int32_t) function qmckl_ao_polynomial_vgl(context, X, R, lmax, n, L, l
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end function qmckl_ao_polynomial_vgl
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#+END_SRC
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#+BEGIN_SRC f90 :comments link :tangle qmckl_ao.fh
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#+BEGIN_SRC f90 :tangle qmckl_f.f90
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interface
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integer(c_int32_t) function qmckl_ao_polynomial_vgl(context, X, R, lmax, n, L, ldl, VGL, ldv) &
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bind(C)
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@ -396,8 +378,8 @@ end function qmckl_ao_polynomial_vgl
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||||
end function qmckl_ao_polynomial_vgl
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||||
end interface
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#+END_SRC
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*** Test :noexport:
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#+BEGIN_SRC f90 :comments link :tangle test_qmckl_ao_f.f90
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**** Test :noexport:
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#+BEGIN_SRC f90 :tangle test_qmckl_ao_f.f90
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integer(c_int32_t) function test_qmckl_ao_polynomial_vgl(context) bind(C)
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use qmckl
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implicit none
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@ -492,17 +474,15 @@ integer(c_int32_t) function test_qmckl_ao_polynomial_vgl(context) bind(C)
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end function test_qmckl_ao_polynomial_vgl
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#+END_SRC
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#+BEGIN_SRC C :comments link :tangle test_qmckl_ao.c
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#+BEGIN_SRC C :tangle test_qmckl_ao.c
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int test_qmckl_ao_polynomial_vgl(qmckl_context context);
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munit_assert_int(0, ==, test_qmckl_ao_polynomial_vgl(context));
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#+END_SRC
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#+END_SRC
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** Gaussian basis functions
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* Gaussian basis functions
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||||
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** =qmckl_ao_gaussians_vgl=
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*** =qmckl_ao_gaussians_vgl=
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Computes the values, gradients and Laplacians at a given point of
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=n= Gaussian functions centered at the same point:
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@ -513,7 +493,7 @@ munit_assert_int(0, ==, test_qmckl_ao_polynomial_vgl(context));
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\[ \nabla_z v_i = -2 a_i (X_z - R_z) v_i \]
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\[ \Delta v_i = a_i (4 |X-R|^2 a_i - 6) v_i \]
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||||
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||||
*** Arguments
|
||||
**** Arguments
|
||||
|
||||
| =context= | input | Global state |
|
||||
| =X(3)= | input | Array containing the coordinates of the points |
|
||||
@ -523,7 +503,7 @@ munit_assert_int(0, ==, test_qmckl_ao_polynomial_vgl(context));
|
||||
| =VGL(ldv,5)= | output | Value, gradients and Laplacian of the Gaussians |
|
||||
| =ldv= | input | Leading dimension of array =VGL= |
|
||||
|
||||
*** Requirements
|
||||
**** Requirements
|
||||
|
||||
- =context= is not 0
|
||||
- =n= > 0
|
||||
@ -534,16 +514,16 @@ munit_assert_int(0, ==, test_qmckl_ao_polynomial_vgl(context));
|
||||
- =A= is allocated with at least $n \times 8$ bytes
|
||||
- =VGL= is allocated with at least $n \times 5 \times 8$ bytes
|
||||
|
||||
*** Header
|
||||
#+BEGIN_SRC C :comments link :tangle qmckl_ao.h
|
||||
**** Header
|
||||
#+BEGIN_SRC C :tangle qmckl.h
|
||||
qmckl_exit_code qmckl_ao_gaussians_vgl(const qmckl_context context,
|
||||
const double *X, const double *R,
|
||||
const int64_t *n, const int64_t *A,
|
||||
const double *VGL, const int64_t ldv);
|
||||
#+END_SRC
|
||||
|
||||
*** Source
|
||||
#+BEGIN_SRC f90 :comments link :tangle qmckl_ao.f90
|
||||
**** Source
|
||||
#+BEGIN_SRC f90 :tangle qmckl_ao.f90
|
||||
integer function qmckl_ao_gaussians_vgl_f(context, X, R, n, A, VGL, ldv) result(info)
|
||||
implicit none
|
||||
integer*8 , intent(in) :: context
|
||||
@ -605,8 +585,8 @@ integer function qmckl_ao_gaussians_vgl_f(context, X, R, n, A, VGL, ldv) result(
|
||||
end function qmckl_ao_gaussians_vgl_f
|
||||
#+END_SRC
|
||||
|
||||
*** C interface :noexport:
|
||||
#+BEGIN_SRC f90 :comments link :tangle qmckl_ao.f90
|
||||
**** C interface :noexport:
|
||||
#+BEGIN_SRC f90 :tangle qmckl_ao.f90
|
||||
integer(c_int32_t) function qmckl_ao_gaussians_vgl(context, X, R, n, A, VGL, ldv) &
|
||||
bind(C) result(info)
|
||||
use, intrinsic :: iso_c_binding
|
||||
@ -623,7 +603,7 @@ integer(c_int32_t) function qmckl_ao_gaussians_vgl(context, X, R, n, A, VGL, ldv
|
||||
end function qmckl_ao_gaussians_vgl
|
||||
#+END_SRC
|
||||
|
||||
#+BEGIN_SRC f90 :comments link :tangle qmckl_ao.fh
|
||||
#+BEGIN_SRC f90 :tangle qmckl_f.f90
|
||||
interface
|
||||
integer(c_int32_t) function qmckl_ao_gaussians_vgl(context, X, R, n, A, VGL, ldv) &
|
||||
bind(C)
|
||||
@ -636,8 +616,8 @@ end function qmckl_ao_gaussians_vgl
|
||||
end function qmckl_ao_gaussians_vgl
|
||||
end interface
|
||||
#+END_SRC
|
||||
*** Test :noexport:
|
||||
#+BEGIN_SRC f90 :comments link :tangle test_qmckl_ao_f.f90
|
||||
**** Test :noexport:
|
||||
#+BEGIN_SRC f90 :tangle test_qmckl_ao_f.f90
|
||||
integer(c_int32_t) function test_qmckl_ao_gaussians_vgl(context) bind(C)
|
||||
use qmckl
|
||||
implicit none
|
||||
@ -704,27 +684,26 @@ integer(c_int32_t) function test_qmckl_ao_gaussians_vgl(context) bind(C)
|
||||
end function test_qmckl_ao_gaussians_vgl
|
||||
#+END_SRC
|
||||
|
||||
#+BEGIN_SRC C :comments link :tangle test_qmckl_ao.c
|
||||
#+BEGIN_SRC C :tangle test_qmckl_ao.c
|
||||
int test_qmckl_ao_gaussians_vgl(qmckl_context context);
|
||||
munit_assert_int(0, ==, test_qmckl_ao_gaussians_vgl(context));
|
||||
#+END_SRC
|
||||
#+END_SRC
|
||||
|
||||
|
||||
* TODO Slater basis functions
|
||||
** TODO Slater basis functions
|
||||
|
||||
* End of files :noexport:
|
||||
** End of files :noexport:
|
||||
|
||||
*** Header
|
||||
#+BEGIN_SRC C :comments link :tangle qmckl_ao.h
|
||||
#endif
|
||||
#+END_SRC
|
||||
|
||||
*** Test
|
||||
#+BEGIN_SRC C :comments link :tangle test_qmckl_ao.c
|
||||
**** Test
|
||||
#+BEGIN_SRC C :tangle test_qmckl_ao.c
|
||||
if (qmckl_context_destroy(context) != QMCKL_SUCCESS)
|
||||
return QMCKL_FAILURE;
|
||||
return MUNIT_OK;
|
||||
}
|
||||
|
||||
#+END_SRC
|
||||
|
||||
|
||||
# -*- mode: org -*-
|
||||
# vim: syntax=c
|
||||
|
||||
@ -1,43 +1,24 @@
|
||||
# -*- mode: org -*-
|
||||
# vim: syntax=c
|
||||
#+TITLE: Context
|
||||
|
||||
#+HTML_HEAD: <link rel="stylesheet" type="text/css" href="http://www.pirilampo.org/styles/readtheorg/css/htmlize.css"/>
|
||||
#+HTML_HEAD: <link rel="stylesheet" type="text/css" href="http://www.pirilampo.org/styles/readtheorg/css/readtheorg.css"/>
|
||||
#+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>
|
||||
|
||||
* Context
|
||||
|
||||
This file is written in C because it is more natural to express the context in
|
||||
C than in Fortran.
|
||||
|
||||
3 files are produced:
|
||||
- a header file : =qmckl_context.h=
|
||||
2 files are produced:
|
||||
- a source file : =qmckl_context.c=
|
||||
- a test file : =test_qmckl_context.c=
|
||||
|
||||
*** Header :noexport:
|
||||
#+BEGIN_SRC C :comments link :tangle qmckl_context.h
|
||||
#ifndef QMCKL_CONTEXT_H
|
||||
#define QMCKL_CONTEXT_H
|
||||
** Headers :noexport:
|
||||
#+BEGIN_SRC C :tangle qmckl_context.c
|
||||
#include "qmckl.h"
|
||||
#+END_SRC
|
||||
|
||||
*** Source :noexport:
|
||||
#+BEGIN_SRC C :comments link :tangle qmckl_context.c
|
||||
#include "qmckl.h"
|
||||
#+END_SRC
|
||||
|
||||
*** Test :noexport:
|
||||
#+BEGIN_SRC C :comments link :tangle test_qmckl_context.c
|
||||
#+BEGIN_SRC C :tangle test_qmckl_context.c
|
||||
#include "qmckl.h"
|
||||
#include "munit.h"
|
||||
MunitResult test_qmckl_context() {
|
||||
#+END_SRC
|
||||
|
||||
* Context
|
||||
** Context
|
||||
|
||||
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
|
||||
@ -46,8 +27,15 @@ MunitResult test_qmckl_context() {
|
||||
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.
|
||||
|
||||
*** Source
|
||||
#+BEGIN_SRC C :comments link :tangle qmckl_context.c
|
||||
#+BEGIN_SRC C :comments org :tangle qmckl.h
|
||||
#+END_SRC
|
||||
|
||||
**** Source
|
||||
|
||||
The tag is used internally to check if the memory domain pointed by
|
||||
a pointer is a valid context.
|
||||
|
||||
#+BEGIN_SRC C :comments org :tangle qmckl_context.c
|
||||
typedef struct qmckl_context_struct {
|
||||
struct qmckl_context_struct * prev;
|
||||
uint32_t tag;
|
||||
@ -59,29 +47,24 @@ typedef struct qmckl_context_struct {
|
||||
#define INVALID_TAG 0xDEADBEEF
|
||||
#+END_SRC
|
||||
|
||||
The tag is used internally to check if the memory domain pointed by
|
||||
a pointer is a valid context.
|
||||
|
||||
*** Test :noexport:
|
||||
We declare here the variables used in the tests.
|
||||
#+BEGIN_SRC C :comments link :tangle test_qmckl_context.c
|
||||
**** Test :noexport:
|
||||
#+BEGIN_SRC C :tangle test_qmckl_context.c
|
||||
qmckl_context context;
|
||||
qmckl_context new_context;
|
||||
#+END_SRC
|
||||
|
||||
|
||||
** =qmckl_context_check=
|
||||
*** =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.
|
||||
|
||||
*** Header
|
||||
#+BEGIN_SRC C :comments link :tangle qmckl_context.h
|
||||
#+BEGIN_SRC C :comments org :tangle qmckl.h
|
||||
qmckl_context qmckl_context_check(const qmckl_context context) ;
|
||||
#+END_SRC
|
||||
|
||||
*** Source
|
||||
#+BEGIN_SRC C :comments link :tangle qmckl_context.c
|
||||
**** Source
|
||||
#+BEGIN_SRC C :tangle qmckl_context.c
|
||||
qmckl_context qmckl_context_check(const qmckl_context context) {
|
||||
|
||||
if (context == (qmckl_context) 0) return (qmckl_context) 0;
|
||||
@ -94,19 +77,18 @@ qmckl_context qmckl_context_check(const qmckl_context context) {
|
||||
}
|
||||
#+END_SRC
|
||||
|
||||
** =qmckl_context_create=
|
||||
*** =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
|
||||
|
||||
*** Header
|
||||
#+BEGIN_SRC C :comments link :tangle qmckl_context.h
|
||||
#+BEGIN_SRC C :comments org :tangle qmckl.h
|
||||
qmckl_context qmckl_context_create();
|
||||
#+END_SRC
|
||||
|
||||
*** Source
|
||||
#+BEGIN_SRC C :comments link :tangle qmckl_context.c
|
||||
**** Source
|
||||
#+BEGIN_SRC C :tangle qmckl_context.c
|
||||
qmckl_context qmckl_context_create() {
|
||||
|
||||
qmckl_context_struct* context =
|
||||
@ -124,8 +106,8 @@ qmckl_context qmckl_context_create() {
|
||||
}
|
||||
#+END_SRC
|
||||
|
||||
*** Fortran interface
|
||||
#+BEGIN_SRC f90 :comments link :tangle qmckl_context.fh
|
||||
**** Fortran interface
|
||||
#+BEGIN_SRC f90 :tangle qmckl_f.f90
|
||||
interface
|
||||
integer (c_int64_t) function qmckl_context_create() bind(C)
|
||||
use, intrinsic :: iso_c_binding
|
||||
@ -133,14 +115,14 @@ qmckl_context qmckl_context_create() {
|
||||
end interface
|
||||
#+END_SRC
|
||||
|
||||
*** Test :noexport:
|
||||
**** Test :noexport:
|
||||
#+BEGIN_SRC C :comments link :tangle test_qmckl_context.c
|
||||
context = qmckl_context_create();
|
||||
munit_assert_int64( context, !=, (qmckl_context) 0);
|
||||
munit_assert_int64( qmckl_context_check(context), ==, context);
|
||||
#+END_SRC
|
||||
|
||||
** =qmckl_context_copy=
|
||||
*** =qmckl_context_copy=
|
||||
|
||||
This function makes a shallow copy of the current context.
|
||||
- Copying the 0-valued context returns 0
|
||||
@ -148,13 +130,12 @@ qmckl_context qmckl_context_create() {
|
||||
- Returns 0 upon failure to allocate the internal data structure
|
||||
for the new context
|
||||
|
||||
*** Header
|
||||
#+BEGIN_SRC C :comments link :tangle qmckl_context.h
|
||||
#+BEGIN_SRC C :comments org :tangle qmckl.h
|
||||
qmckl_context qmckl_context_copy(const qmckl_context context);
|
||||
#+END_SRC
|
||||
|
||||
*** Source
|
||||
#+BEGIN_SRC C :comments link :tangle qmckl_context.c
|
||||
**** Source
|
||||
#+BEGIN_SRC C :tangle qmckl_context.c
|
||||
qmckl_context qmckl_context_copy(const qmckl_context context) {
|
||||
|
||||
const qmckl_context checked_context = qmckl_context_check(context);
|
||||
@ -181,8 +162,8 @@ qmckl_context qmckl_context_copy(const qmckl_context context) {
|
||||
|
||||
#+END_SRC
|
||||
|
||||
*** Fortran interface
|
||||
#+BEGIN_SRC f90 :comments link :tangle qmckl_context.fh
|
||||
**** Fortran interface
|
||||
#+BEGIN_SRC f90 :tangle qmckl_f.f90
|
||||
interface
|
||||
integer (c_int64_t) function qmckl_context_copy(context) bind(C)
|
||||
use, intrinsic :: iso_c_binding
|
||||
@ -191,7 +172,7 @@ qmckl_context qmckl_context_copy(const qmckl_context context) {
|
||||
end interface
|
||||
#+END_SRC
|
||||
|
||||
*** Test :noexport:
|
||||
**** Test :noexport:
|
||||
#+BEGIN_SRC C :comments link :tangle test_qmckl_context.c
|
||||
new_context = qmckl_context_copy(context);
|
||||
munit_assert_int64(new_context, !=, (qmckl_context) 0);
|
||||
@ -199,20 +180,19 @@ qmckl_context qmckl_context_copy(const qmckl_context context) {
|
||||
munit_assert_int64(qmckl_context_check(new_context), ==, new_context);
|
||||
#+END_SRC
|
||||
|
||||
** =qmckl_context_previous=
|
||||
*** =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
|
||||
|
||||
*** Header
|
||||
#+BEGIN_SRC C :comments link :tangle qmckl_context.h
|
||||
#+BEGIN_SRC C :comments org :tangle qmckl.h
|
||||
qmckl_context qmckl_context_previous(const qmckl_context context);
|
||||
#+END_SRC
|
||||
|
||||
*** Source
|
||||
#+BEGIN_SRC C :comments link :tangle qmckl_context.c
|
||||
**** Source
|
||||
#+BEGIN_SRC C :tangle qmckl_context.c
|
||||
qmckl_context qmckl_context_previous(const qmckl_context context) {
|
||||
|
||||
const qmckl_context checked_context = qmckl_context_check(context);
|
||||
@ -225,8 +205,8 @@ qmckl_context qmckl_context_previous(const qmckl_context context) {
|
||||
}
|
||||
#+END_SRC
|
||||
|
||||
*** Fortran interface
|
||||
#+BEGIN_SRC f90 :comments link :tangle qmckl_context.fh
|
||||
**** Fortran interface
|
||||
#+BEGIN_SRC f90 :tangle qmckl_f.f90
|
||||
interface
|
||||
integer (c_int64_t) function qmckl_context_previous(context) bind(C)
|
||||
use, intrinsic :: iso_c_binding
|
||||
@ -235,7 +215,7 @@ qmckl_context qmckl_context_previous(const qmckl_context context) {
|
||||
end interface
|
||||
#+END_SRC
|
||||
|
||||
*** Test :noexport:
|
||||
**** Test :noexport:
|
||||
#+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), ==, context);
|
||||
@ -243,7 +223,7 @@ qmckl_context qmckl_context_previous(const qmckl_context context) {
|
||||
munit_assert_int64(qmckl_context_previous((qmckl_context) 0), ==, (qmckl_context) 0);
|
||||
#+END_SRC
|
||||
|
||||
** =qmckl_context_destroy=
|
||||
*** =qmckl_context_destroy=
|
||||
|
||||
Destroys the current context, leaving the ancestors untouched.
|
||||
- Succeeds if the current context is properly destroyed
|
||||
@ -251,13 +231,12 @@ qmckl_context qmckl_context_previous(const qmckl_context context) {
|
||||
- Fails if the 0-valued context is given in argument
|
||||
- Fails if the the pointer is not a valid context
|
||||
|
||||
*** Header
|
||||
#+BEGIN_SRC C :comments link :tangle qmckl_context.h
|
||||
#+BEGIN_SRC C :comments org :tangle qmckl.h
|
||||
qmckl_exit_code qmckl_context_destroy(qmckl_context context);
|
||||
#+END_SRC
|
||||
|
||||
*** Source
|
||||
#+BEGIN_SRC C :comments link :tangle qmckl_context.c
|
||||
**** Source
|
||||
#+BEGIN_SRC C :tangle qmckl_context.c
|
||||
qmckl_exit_code qmckl_context_destroy(const qmckl_context context) {
|
||||
|
||||
const qmckl_context checked_context = qmckl_context_check(context);
|
||||
@ -272,8 +251,8 @@ qmckl_exit_code qmckl_context_destroy(const qmckl_context context) {
|
||||
}
|
||||
#+END_SRC
|
||||
|
||||
*** Fortran interface
|
||||
#+BEGIN_SRC f90 :comments link :tangle qmckl_context.fh
|
||||
**** Fortran interface
|
||||
#+BEGIN_SRC f90 :tangle qmckl_f.f90
|
||||
interface
|
||||
integer (c_int32_t) function qmckl_context_destroy(context) bind(C)
|
||||
use, intrinsic :: iso_c_binding
|
||||
@ -282,8 +261,8 @@ qmckl_exit_code qmckl_context_destroy(const qmckl_context context) {
|
||||
end interface
|
||||
#+END_SRC
|
||||
|
||||
*** Test :noexport:
|
||||
#+BEGIN_SRC C :comments link :tangle test_qmckl_context.c
|
||||
**** Test :noexport:
|
||||
#+BEGIN_SRC C :tangle test_qmckl_context.c
|
||||
munit_assert_int64(qmckl_context_check(new_context), ==, new_context);
|
||||
munit_assert_int64(new_context, !=, (qmckl_context) 0);
|
||||
munit_assert_int32(qmckl_context_destroy(new_context), ==, QMCKL_SUCCESS);
|
||||
@ -293,7 +272,7 @@ qmckl_exit_code qmckl_context_destroy(const qmckl_context context) {
|
||||
#+END_SRC
|
||||
|
||||
|
||||
* Precision
|
||||
** Precision
|
||||
|
||||
The following functions set and get the expected required precision
|
||||
and range. =precision= should be an integer between 2 and 53, and
|
||||
@ -303,14 +282,14 @@ qmckl_exit_code qmckl_context_destroy(const qmckl_context context) {
|
||||
The getter functions return the value, as a 32-bit integer.
|
||||
The update functions return =QMCKL_SUCCESS= or =QMCKL_FAILURE=.
|
||||
|
||||
** =qmckl_context_update_precision=
|
||||
*** Header
|
||||
#+BEGIN_SRC C :comments link :tangle qmckl_context.h
|
||||
*** =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 :comments link :tangle qmckl_context.c
|
||||
**** Source
|
||||
#+BEGIN_SRC C :tangle qmckl_context.c
|
||||
qmckl_exit_code qmckl_context_update_precision(const qmckl_context context, const int precision) {
|
||||
|
||||
if (precision < 2) return QMCKL_FAILURE;
|
||||
@ -324,8 +303,8 @@ qmckl_exit_code qmckl_context_update_precision(const qmckl_context context, cons
|
||||
}
|
||||
#+END_SRC
|
||||
|
||||
*** Fortran interface
|
||||
#+BEGIN_SRC f90 :comments link :tangle qmckl_context.fh
|
||||
**** Fortran interface
|
||||
#+BEGIN_SRC f90 :tangle qmckl_f.f90
|
||||
interface
|
||||
integer (c_int32_t) function qmckl_context_update_precision(context, precision) bind(C)
|
||||
use, intrinsic :: iso_c_binding
|
||||
@ -335,15 +314,15 @@ qmckl_exit_code qmckl_context_update_precision(const qmckl_context context, cons
|
||||
end interface
|
||||
#+END_SRC
|
||||
|
||||
*** TODO Tests :noexport:
|
||||
** =qmckl_context_update_range=
|
||||
*** Header
|
||||
#+BEGIN_SRC C :comments link :tangle qmckl_context.h
|
||||
**** TODO Tests :noexport:
|
||||
*** =qmckl_context_update_range=
|
||||
Modifies the parameter for the numerical range in a given context.
|
||||
#+BEGIN_SRC C :comments org :tangle qmckl.h
|
||||
qmckl_exit_code qmckl_context_update_range(const qmckl_context context, const int range);
|
||||
#+END_SRC
|
||||
|
||||
*** Source
|
||||
#+BEGIN_SRC C :comments link :tangle qmckl_context.c
|
||||
**** Source
|
||||
#+BEGIN_SRC C :tangle qmckl_context.c
|
||||
qmckl_exit_code qmckl_context_update_range(const qmckl_context context, const int range) {
|
||||
|
||||
if (range < 2) return QMCKL_FAILURE;
|
||||
@ -357,8 +336,8 @@ qmckl_exit_code qmckl_context_update_range(const qmckl_context context, const in
|
||||
}
|
||||
#+END_SRC
|
||||
|
||||
*** Fortran interface
|
||||
#+BEGIN_SRC f90 :comments link :tangle qmckl_context.fh
|
||||
**** Fortran interface
|
||||
#+BEGIN_SRC f90 :tangle qmckl_f.f90
|
||||
interface
|
||||
integer (c_int32_t) function qmckl_context_update_range(context, range) bind(C)
|
||||
use, intrinsic :: iso_c_binding
|
||||
@ -368,15 +347,15 @@ qmckl_exit_code qmckl_context_update_range(const qmckl_context context, const in
|
||||
end interface
|
||||
#+END_SRC
|
||||
|
||||
*** TODO Tests :noexport:
|
||||
** =qmckl_context_set_precision=
|
||||
*** Header
|
||||
#+BEGIN_SRC C :comments link :tangle qmckl_context.h
|
||||
**** 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
|
||||
|
||||
*** Source
|
||||
#+BEGIN_SRC C :comments link :tangle qmckl_context.c
|
||||
**** Source
|
||||
#+BEGIN_SRC C :tangle qmckl_context.c
|
||||
qmckl_context qmckl_context_set_precision(const qmckl_context context, const int precision) {
|
||||
qmckl_context new_context = qmckl_context_copy(context);
|
||||
if (new_context == 0) return 0;
|
||||
@ -387,8 +366,8 @@ qmckl_context qmckl_context_set_precision(const qmckl_context context, const int
|
||||
}
|
||||
#+END_SRC
|
||||
|
||||
*** Fortran interface
|
||||
#+BEGIN_SRC f90 :comments link :tangle qmckl_context.fh
|
||||
**** Fortran interface
|
||||
#+BEGIN_SRC f90 :tangle qmckl_f.f90
|
||||
interface
|
||||
integer (c_int32_t) function qmckl_context_set_precision(context, precision) bind(C)
|
||||
use, intrinsic :: iso_c_binding
|
||||
@ -398,15 +377,15 @@ qmckl_context qmckl_context_set_precision(const qmckl_context context, const int
|
||||
end interface
|
||||
#+END_SRC
|
||||
|
||||
*** TODO Tests :noexport:
|
||||
** =qmckl_context_set_range=
|
||||
*** Header
|
||||
#+BEGIN_SRC C :comments link :tangle qmckl_context.h
|
||||
**** 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
|
||||
|
||||
*** Source
|
||||
#+BEGIN_SRC C :comments link :tangle qmckl_context.c
|
||||
**** Source
|
||||
#+BEGIN_SRC C :tangle qmckl_context.c
|
||||
qmckl_context qmckl_context_set_range(const qmckl_context context, const int range) {
|
||||
qmckl_context new_context = qmckl_context_copy(context);
|
||||
if (new_context == 0) return 0;
|
||||
@ -417,8 +396,8 @@ qmckl_context qmckl_context_set_range(const qmckl_context context, const int ran
|
||||
}
|
||||
#+END_SRC
|
||||
|
||||
*** Fortran interface
|
||||
#+BEGIN_SRC f90 :comments link :tangle qmckl_context.fh
|
||||
**** Fortran interface
|
||||
#+BEGIN_SRC f90 :tangle qmckl_f.f90
|
||||
interface
|
||||
integer (c_int32_t) function qmckl_context_set_range(context, range) bind(C)
|
||||
use, intrinsic :: iso_c_binding
|
||||
@ -428,24 +407,24 @@ qmckl_context qmckl_context_set_range(const qmckl_context context, const int ran
|
||||
end interface
|
||||
#+END_SRC
|
||||
|
||||
*** TODO Tests :noexport:
|
||||
**** TODO Tests :noexport:
|
||||
|
||||
** =qmckl_context_get_precision=
|
||||
*** Header
|
||||
#+BEGIN_SRC C :comments link :tangle qmckl_context.h
|
||||
*** =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 :comments link :tangle qmckl_context.c
|
||||
**** Source
|
||||
#+BEGIN_SRC C :tangle qmckl_context.c
|
||||
int qmckl_context_get_precision(const qmckl_context context) {
|
||||
const qmckl_context_struct* ctx = (qmckl_context_struct*) context;
|
||||
return ctx->precision;
|
||||
}
|
||||
#+END_SRC
|
||||
|
||||
*** Fortran interface
|
||||
#+BEGIN_SRC f90 :comments link :tangle qmckl_context.fh
|
||||
**** Fortran interface
|
||||
#+BEGIN_SRC f90 :tangle qmckl_f.f90
|
||||
interface
|
||||
integer (c_int32_t) function qmckl_context_get_precision(context) bind(C)
|
||||
use, intrinsic :: iso_c_binding
|
||||
@ -454,23 +433,23 @@ int qmckl_context_get_precision(const qmckl_context context) {
|
||||
end interface
|
||||
#+END_SRC
|
||||
|
||||
*** TODO Tests :noexport:
|
||||
** =qmckl_context_get_range=
|
||||
*** Header
|
||||
#+BEGIN_SRC C :comments link :tangle qmckl_context.h
|
||||
**** 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
|
||||
|
||||
*** Source
|
||||
#+BEGIN_SRC C :comments link :tangle qmckl_context.c
|
||||
**** Source
|
||||
#+BEGIN_SRC C :tangle qmckl_context.c
|
||||
int qmckl_context_get_range(const qmckl_context context) {
|
||||
const qmckl_context_struct* ctx = (qmckl_context_struct*) context;
|
||||
return ctx->range;
|
||||
}
|
||||
#+END_SRC
|
||||
|
||||
*** Fortran interface
|
||||
#+BEGIN_SRC f90 :comments link :tangle qmckl_context.fh
|
||||
**** Fortran interface
|
||||
#+BEGIN_SRC f90 :tangle qmckl_f.f90
|
||||
interface
|
||||
integer (c_int32_t) function qmckl_context_get_range(context) bind(C)
|
||||
use, intrinsic :: iso_c_binding
|
||||
@ -479,25 +458,24 @@ int qmckl_context_get_range(const qmckl_context context) {
|
||||
end interface
|
||||
#+END_SRC
|
||||
|
||||
*** TODO Tests :noexport:
|
||||
**** TODO Tests :noexport:
|
||||
|
||||
** =qmckl_context_get_epsilon=
|
||||
*** =qmckl_context_get_epsilon=
|
||||
Returns $\epsilon = 2 / \log_{10} 2^{n-1}$ where =n= is the precision
|
||||
*** Header
|
||||
#+BEGIN_SRC C :comments link :tangle qmckl_context.h
|
||||
#+BEGIN_SRC C :comments org :tangle qmckl.h
|
||||
double qmckl_context_get_epsilon(const qmckl_context context);
|
||||
#+END_SRC
|
||||
|
||||
*** Source
|
||||
#+BEGIN_SRC C :comments link :tangle qmckl_context.c
|
||||
**** Source
|
||||
#+BEGIN_SRC C :tangle qmckl_context.c
|
||||
double qmckl_context_get_epsilon(const qmckl_context context) {
|
||||
const qmckl_context_struct* ctx = (qmckl_context_struct*) context;
|
||||
return 1.0 / ((double) ((int64_t) 1 << (ctx->precision-1)));
|
||||
}
|
||||
#+END_SRC
|
||||
|
||||
*** Fortran interface
|
||||
#+BEGIN_SRC f90 :comments link :tangle qmckl_context.fh
|
||||
**** Fortran interface
|
||||
#+BEGIN_SRC f90 :tangle qmckl_f.f90
|
||||
interface
|
||||
real (c_double) function qmckl_context_get_epsilon(context) bind(C)
|
||||
use, intrinsic :: iso_c_binding
|
||||
@ -506,24 +484,23 @@ double qmckl_context_get_epsilon(const qmckl_context context) {
|
||||
end interface
|
||||
#+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_charge=
|
||||
** TODO =qmckl_context_set_elec_num=
|
||||
*** TODO =qmckl_context_set_nucl_coord=
|
||||
*** TODO =qmckl_context_set_nucl_charge=
|
||||
*** TODO =qmckl_context_set_elec_num=
|
||||
|
||||
* End of files :noexport:
|
||||
** End of files :noexport:
|
||||
|
||||
*** Header
|
||||
#+BEGIN_SRC C :comments link :tangle qmckl_context.h
|
||||
#endif
|
||||
#+END_SRC
|
||||
|
||||
*** Test
|
||||
**** Test
|
||||
#+BEGIN_SRC C :comments link :tangle test_qmckl_context.c
|
||||
return MUNIT_OK;
|
||||
}
|
||||
#+END_SRC
|
||||
|
||||
|
||||
|
||||
# -*- mode: org -*-
|
||||
# vim: syntax=c
|
||||
|
||||
@ -1,30 +1,13 @@
|
||||
# -*- mode: org -*-
|
||||
# vim: syntax=c
|
||||
#+TITLE: Computation of distances
|
||||
|
||||
#+HTML_HEAD: <link rel="stylesheet" type="text/css" href="http://www.pirilampo.org/styles/readtheorg/css/htmlize.css"/>
|
||||
#+HTML_HEAD: <link rel="stylesheet" type="text/css" href="http://www.pirilampo.org/styles/readtheorg/css/readtheorg.css"/>
|
||||
#+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>
|
||||
* Computation of distances
|
||||
|
||||
Function for the computation of distances between particles.
|
||||
|
||||
4 files are produced:
|
||||
- a header file : =qmckl_distance.h=
|
||||
3 files are produced:
|
||||
- a source file : =qmckl_distance.f90=
|
||||
- a C test file : =test_qmckl_distance.c=
|
||||
- a Fortran test file : =test_qmckl_distance_f.f90=
|
||||
|
||||
*** Header :noexport:
|
||||
#+BEGIN_SRC C :comments link :tangle qmckl_distance.h
|
||||
#ifndef QMCKL_DISTANCE_H
|
||||
#define QMCKL_DISTANCE_H
|
||||
#include "qmckl_context.h"
|
||||
#+END_SRC
|
||||
|
||||
*** Test :noexport:
|
||||
*** Headers :noexport:
|
||||
#+BEGIN_SRC C :comments link :tangle test_qmckl_distance.c
|
||||
#include <math.h>
|
||||
#include "qmckl.h"
|
||||
@ -36,9 +19,9 @@ MunitResult test_qmckl_distance() {
|
||||
#+END_SRC
|
||||
|
||||
|
||||
* Squared distance
|
||||
** Squared distance
|
||||
|
||||
** =qmckl_distance_sq=
|
||||
*** =qmckl_distance_sq=
|
||||
|
||||
Computes the matrix of the squared distances between all pairs of
|
||||
points in two sets, one point within each set:
|
||||
@ -46,7 +29,7 @@ MunitResult test_qmckl_distance() {
|
||||
C_{ij} = \sum_{k=1}^3 (A_{k,i}-B_{k,j})^2
|
||||
\]
|
||||
|
||||
*** Arguments
|
||||
**** Arguments
|
||||
|
||||
| =context= | input | Global state |
|
||||
| =transa= | input | Array =A= is =N=: Normal, =T=: Transposed |
|
||||
@ -60,7 +43,7 @@ MunitResult test_qmckl_distance() {
|
||||
| =C(ldc,n)= | output | Array containing the $m \times n$ matrix $C$ |
|
||||
| =ldc= | input | Leading dimension of array =C= |
|
||||
|
||||
*** Requirements
|
||||
**** Requirements
|
||||
|
||||
- =context= is not 0
|
||||
- =m= > 0
|
||||
@ -74,13 +57,12 @@ MunitResult test_qmckl_distance() {
|
||||
- =B= is allocated with at least $3 \times n \times 8$ 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
|
||||
transposed.
|
||||
|
||||
*** Header
|
||||
#+BEGIN_SRC C :comments link :tangle qmckl_distance.h
|
||||
#+BEGIN_SRC C :comments org :tangle qmckl.h
|
||||
qmckl_exit_code qmckl_distance_sq(const qmckl_context context,
|
||||
const char transa, const char transb,
|
||||
const int64_t m, const int64_t n,
|
||||
@ -89,8 +71,8 @@ qmckl_exit_code qmckl_distance_sq(const qmckl_context context,
|
||||
const double *C, const int64_t ldc);
|
||||
#+END_SRC
|
||||
|
||||
*** Source
|
||||
#+BEGIN_SRC f90 :comments link :tangle qmckl_distance.f90
|
||||
**** Source
|
||||
#+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)
|
||||
implicit none
|
||||
integer*8 , intent(in) :: context
|
||||
@ -217,8 +199,8 @@ integer function qmckl_distance_sq_f(context, transa, transb, m, n, A, LDA, B, L
|
||||
end function qmckl_distance_sq_f
|
||||
#+END_SRC
|
||||
|
||||
*** C interface :noexport:
|
||||
#+BEGIN_SRC f90 :comments link :tangle qmckl_distance.f90
|
||||
**** C interface :noexport:
|
||||
#+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) &
|
||||
bind(C) result(info)
|
||||
use, intrinsic :: iso_c_binding
|
||||
@ -238,7 +220,7 @@ integer(c_int32_t) function qmckl_distance_sq(context, transa, transb, m, n, A,
|
||||
end function qmckl_distance_sq
|
||||
#+END_SRC
|
||||
|
||||
#+BEGIN_SRC f90 :comments link :tangle qmckl_distance.fh
|
||||
#+BEGIN_SRC f90 :tangle qmckl_f.f90
|
||||
interface
|
||||
integer(c_int32_t) function qmckl_distance_sq(context, transa, transb, m, n, A, LDA, B, LDB, C, LDC) &
|
||||
bind(C)
|
||||
@ -257,12 +239,11 @@ end function qmckl_distance_sq
|
||||
end interface
|
||||
#+END_SRC
|
||||
|
||||
*** Test :noexport:
|
||||
#+BEGIN_SRC f90 :comments link :tangle test_qmckl_distance_f.f90
|
||||
**** Test :noexport:
|
||||
#+BEGIN_SRC f90 :tangle test_qmckl_distance_f.f90
|
||||
integer(c_int32_t) function test_qmckl_distance_sq(context) bind(C)
|
||||
use, intrinsic :: iso_c_binding
|
||||
use qmckl
|
||||
implicit none
|
||||
include 'qmckl_distance.fh'
|
||||
integer(c_int64_t), intent(in), value :: context
|
||||
|
||||
double precision, allocatable :: A(:,:), B(:,:), C(:,:)
|
||||
@ -361,14 +342,8 @@ end function test_qmckl_distance_sq
|
||||
int test_qmckl_distance_sq(qmckl_context context);
|
||||
munit_assert_int(0, ==, test_qmckl_distance_sq(context));
|
||||
#+END_SRC
|
||||
* End of files :noexport:
|
||||
** End of files :noexport:
|
||||
|
||||
*** Header
|
||||
#+BEGIN_SRC C :comments link :tangle qmckl_distance.h
|
||||
#endif
|
||||
#+END_SRC
|
||||
|
||||
*** Test
|
||||
#+BEGIN_SRC C :comments link :tangle test_qmckl_distance.c
|
||||
if (qmckl_context_destroy(context) != QMCKL_SUCCESS)
|
||||
return QMCKL_FAILURE;
|
||||
@ -376,3 +351,7 @@ munit_assert_int(0, ==, test_qmckl_distance_sq(context));
|
||||
}
|
||||
|
||||
#+END_SRC
|
||||
|
||||
|
||||
# -*- mode: org -*-
|
||||
# vim: syntax=c
|
||||
|
||||
13
src/qmckl_footer.org
Normal file
13
src/qmckl_footer.org
Normal file
@ -0,0 +1,13 @@
|
||||
* End of header files :noexport:
|
||||
|
||||
#+BEGIN_SRC C :tangle qmckl.h
|
||||
#endif
|
||||
#+END_SRC
|
||||
|
||||
#+BEGIN_SRC f90 :tangle qmckl_f.f90
|
||||
end module qmckl
|
||||
#+END_SRC
|
||||
|
||||
|
||||
# -*- mode: org -*-
|
||||
|
||||
@ -1,52 +1,44 @@
|
||||
# -*- mode: org -*-
|
||||
# vim: syntax=c
|
||||
#+TITLE: Memory management
|
||||
|
||||
#+HTML_HEAD: <link rel="stylesheet" type="text/css" href="http://www.pirilampo.org/styles/readtheorg/css/htmlize.css"/>
|
||||
#+HTML_HEAD: <link rel="stylesheet" type="text/css" href="http://www.pirilampo.org/styles/readtheorg/css/readtheorg.css"/>
|
||||
#+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>
|
||||
|
||||
* Memory management
|
||||
|
||||
We override the allocation functions to enable the possibility of
|
||||
optimized libraries to fine-tune the memory allocation.
|
||||
|
||||
3 files are produced:
|
||||
- a header file : =qmckl_memory.h=
|
||||
2 files are produced:
|
||||
- a source file : =qmckl_memory.c=
|
||||
- a test file : =test_qmckl_memory.c=
|
||||
|
||||
** Header :noexport:
|
||||
#+BEGIN_SRC C :comments link :tangle qmckl_memory.h
|
||||
#ifndef QMCKL_MEMORY_H
|
||||
#define QMCKL_MEMORY_H
|
||||
** Headers :noexport:
|
||||
#+BEGIN_SRC C :tangle qmckl_memory.c
|
||||
#include "qmckl.h"
|
||||
#+END_SRC
|
||||
|
||||
** Source :noexport:
|
||||
#+BEGIN_SRC C :comments link :tangle qmckl_memory.c
|
||||
#include <stdlib.h>
|
||||
#include "qmckl_memory.h"
|
||||
#+END_SRC
|
||||
|
||||
** Test :noexport:
|
||||
#+BEGIN_SRC C :comments link :tangle test_qmckl_memory.c
|
||||
#+BEGIN_SRC C :tangle test_qmckl_memory.c
|
||||
#include "qmckl.h"
|
||||
#include "munit.h"
|
||||
MunitResult test_qmckl_memory() {
|
||||
#+END_SRC
|
||||
|
||||
* =qmckl_malloc=
|
||||
Analogous of =malloc, but passing a context and a signed 64-bit integers as argument.=
|
||||
** Header
|
||||
#+BEGIN_SRC C :comments link :tangle qmckl_memory.h
|
||||
** =qmckl_malloc=
|
||||
|
||||
Memory allocation function, letting the library choose how the
|
||||
memory will be allocated, and a pointer is returned to the user.
|
||||
|
||||
#+BEGIN_SRC C :tangle qmckl.h
|
||||
void* qmckl_malloc(const qmckl_context ctx, const size_t size);
|
||||
#+END_SRC
|
||||
|
||||
** Source
|
||||
#+BEGIN_SRC C :comments link :tangle qmckl_memory.c
|
||||
#+BEGIN_SRC f90 :tangle qmckl_f.f90
|
||||
interface
|
||||
type (c_ptr) function qmckl_malloc (context, size) bind(C)
|
||||
use, intrinsic :: iso_c_binding
|
||||
integer (c_int64_t), intent(in), value :: context
|
||||
integer (c_int64_t), intent(in), value :: size
|
||||
end function qmckl_malloc
|
||||
end interface
|
||||
#+END_SRC
|
||||
|
||||
*** Source
|
||||
#+BEGIN_SRC C :tangle qmckl_memory.c
|
||||
void* qmckl_malloc(const qmckl_context ctx, const size_t size) {
|
||||
if (ctx == (qmckl_context) 0) {
|
||||
/* Avoids unused parameter error */
|
||||
@ -57,8 +49,8 @@ void* qmckl_malloc(const qmckl_context ctx, const size_t size) {
|
||||
|
||||
#+END_SRC
|
||||
|
||||
** Test :noexport:
|
||||
#+BEGIN_SRC C :comments link :tangle test_qmckl_memory.c
|
||||
*** Test :noexport:
|
||||
#+BEGIN_SRC C :tangle test_qmckl_memory.c
|
||||
int *a;
|
||||
a = (int*) qmckl_malloc( (qmckl_context) 1, 3*sizeof(int));
|
||||
a[0] = 1;
|
||||
@ -69,35 +61,41 @@ void* qmckl_malloc(const qmckl_context ctx, const size_t size) {
|
||||
munit_assert_int(a[2], ==, 3);
|
||||
#+END_SRC
|
||||
|
||||
* =qmckl_free=
|
||||
** =qmckl_free=
|
||||
|
||||
** Header
|
||||
#+BEGIN_SRC C :comments link :tangle qmckl_memory.h
|
||||
#+BEGIN_SRC C :tangle qmckl.h
|
||||
void qmckl_free(void *ptr);
|
||||
#+END_SRC
|
||||
|
||||
** Source
|
||||
#+BEGIN_SRC C :comments link :tangle qmckl_memory.c
|
||||
#+BEGIN_SRC f90 :tangle qmckl_f.f90
|
||||
interface
|
||||
subroutine qmckl_free (ptr) bind(C)
|
||||
use, intrinsic :: iso_c_binding
|
||||
type (c_ptr), intent(in), value :: ptr
|
||||
end subroutine qmckl_free
|
||||
end interface
|
||||
#+END_SRC
|
||||
*** Source
|
||||
#+BEGIN_SRC C :tangle qmckl_memory.c
|
||||
void qmckl_free(void *ptr) {
|
||||
free(ptr);
|
||||
}
|
||||
#+END_SRC
|
||||
|
||||
** Test :noexport:
|
||||
#+BEGIN_SRC C :comments link :tangle test_qmckl_memory.c
|
||||
*** Test :noexport:
|
||||
#+BEGIN_SRC C :tangle test_qmckl_memory.c
|
||||
qmckl_free(a);
|
||||
#+END_SRC
|
||||
|
||||
* End of files :noexport:
|
||||
** End of files :noexport:
|
||||
|
||||
** Header
|
||||
#+BEGIN_SRC C :comments link :tangle qmckl_memory.h
|
||||
#endif
|
||||
#+END_SRC
|
||||
|
||||
** Test
|
||||
#+BEGIN_SRC C :comments link :tangle test_qmckl_memory.c
|
||||
*** Test
|
||||
#+BEGIN_SRC C :comments org :tangle test_qmckl_memory.c
|
||||
return MUNIT_OK;
|
||||
}
|
||||
|
||||
#+END_SRC
|
||||
|
||||
|
||||
# -*- mode: org -*-
|
||||
# vim: syntax=c
|
||||
|
||||
Loading…
Reference in New Issue
Block a user