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Include lib.org
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@ -1,5 +1,6 @@
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#+TITLE: Atomic Orbitals
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#+SETUPFILE: ../docs/theme.setup
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#+INCLUDE: ../tools/lib.org
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The atomic basis set is defined as a list of shells. Each shell $s$ is
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centered on a nucleus $A$, possesses a given angular momentum $l$ and a
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@ -34,11 +35,6 @@ gradients and Laplacian of the atomic basis functions.
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* Headers :noexport:
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#+NAME: filename
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#+begin_src elisp :tangle no
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(file-name-nondirectory (substring buffer-file-name 0 -4))
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#+end_src
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#+begin_src c :tangle (eval h_private_type)
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#ifndef QMCKL_AO_HPT
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#define QMCKL_AO_HPT
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@ -1,14 +1,9 @@
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#+TITLE: Context
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#+SETUPFILE: ../docs/theme.setup
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#+INCLUDE: ../tools/lib.org
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* Headers :noexport:
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#+NAME: filename
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#+begin_src elisp tangle: no
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(file-name-nondirectory (substring buffer-file-name 0 -4))
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#+end_src
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#+begin_src c :tangle (eval c_test) :noweb yes
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#include "qmckl.h"
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#include "munit.h"
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@ -1,20 +1,11 @@
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#+TITLE: Inter-particle distances
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#+SETUPFILE: ../docs/theme.setup
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#+INCLUDE: ../tools/lib.org
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Functions for the computation of distances between particles.
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* Headers :noexport:
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#+NAME: filename
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#+begin_src elisp tangle: no
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(file-name-nondirectory (substring buffer-file-name 0 -4))
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#+end_src
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#+begin_src elisp :noexport :results none
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(org-babel-lob-ingest "../tools/lib.org")
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#+end_src
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#+begin_src c :comments link :tangle (eval c_test) :noweb yes
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#include "qmckl.h"
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#include "munit.h"
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@ -1,13 +1,9 @@
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#+TITLE: Error handling
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#+SETUPFILE: ../docs/theme.setup
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#+INCLUDE: ../tools/lib.org
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* Headers :noexport:
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#+NAME: filename
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#+begin_src elisp tangle: no
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(file-name-nondirectory (substring buffer-file-name 0 -4))
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#+end_src
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#+begin_src c :tangle (eval h_private_type)
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#ifndef QMCKL_ERROR_HPT
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#define QMCKL_ERROR_HPT
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@ -1,5 +1,6 @@
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#+TITLE: Memory management
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#+SETUPFILE: ../docs/theme.setup
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#+INCLUDE: ../tools/lib.org
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We override the allocation functions to enable the possibility of
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optimized libraries to fine-tune the memory allocation.
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@ -7,11 +8,6 @@ optimized libraries to fine-tune the memory allocation.
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* Headers :noexport:
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#+NAME: filename
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#+begin_src elisp tangle: no
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(file-name-nondirectory (substring buffer-file-name 0 -4))
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#+end_src
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#+begin_src c :tangle (eval c)
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#include <stdint.h>
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#include <stdlib.h>
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@ -1,14 +1,9 @@
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#+TITLE: Numerical precision
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#+SETUPFILE: ../docs/theme.setup
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#+INCLUDE: ../tools/lib.org
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* Headers :noexport:
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#+NAME: filename
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#+begin_src elisp tangle: no
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(file-name-nondirectory (substring buffer-file-name 0 -4))
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#+end_src
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#+begin_src c :tangle (eval c_test) :noweb yes
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#include "qmckl.h"
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#include "munit.h"
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103
tools/lib.org
103
tools/lib.org
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@ -1,34 +1,42 @@
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# -*- mode: org -*-
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* Function to get the value of a property.
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#+NAME: get_value
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#+begin_src elisp :var key="Type"
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* Library of org-mode functions :noexport:
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** Defines the name of the current file
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#+NAME: filename
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#+begin_src elisp :tangle no
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(file-name-nondirectory (substring buffer-file-name 0 -4))
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#+end_src
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** Function to get the value of a property.
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#+NAME: get_value
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#+begin_src elisp :var key="Type"
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(setq x (org-property-values key))
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(pop x)
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#+end_src
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#+end_src
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#+RESULTS: get_value
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#+RESULTS: get_value
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* Table of function arguments
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** Table of function arguments
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#+NAME: test
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| qmckl_context | context | in | Global state |
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| char | transa | in | Array ~A~ is ~'N'~: Normal, ~'T'~: Transposed |
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| char | transb | in | Array ~B~ is ~'N'~: Normal, ~'T'~: Transposed |
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| int64_t | m | in | Number of points in the first set |
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| int64_t | n | in | Number of points in the second set |
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| double | A[3][lda] | in | Array containing the $m \times 3$ matrix $A$ |
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| int64_t | lda | in | Leading dimension of array ~A~ |
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| double | B[3][ldb] | in | Array containing the $n \times 3$ matrix $B$ |
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| int64_t | ldb | in | Leading dimension of array ~B~ |
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| double | C[n][ldc] | out | Array containing the $m \times n$ matrix $C$ |
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| int64_t | ldc | in | Leading dimension of array ~C~ |
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#+NAME: test
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| qmckl_context | context | in | Global state |
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| char | transa | in | Array ~A~ is ~'N'~: Normal, ~'T'~: Transposed |
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| char | transb | in | Array ~B~ is ~'N'~: Normal, ~'T'~: Transposed |
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| int64_t | m | in | Number of points in the first set |
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| int64_t | n | in | Number of points in the second set |
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| double | A[3][lda] | in | Array containing the $m \times 3$ matrix $A$ |
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| int64_t | lda | in | Leading dimension of array ~A~ |
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| double | B[3][ldb] | in | Array containing the $n \times 3$ matrix $B$ |
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| int64_t | ldb | in | Leading dimension of array ~B~ |
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| double | C[n][ldc] | out | Array containing the $m \times n$ matrix $C$ |
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| int64_t | ldc | in | Leading dimension of array ~C~ |
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** Fortran-C type conversions
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*** Fortran-C type conversions
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#+NAME:f_of_c
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#+BEGIN_SRC python :var table=test :var rettyp="integer" :var fname=[] :results value :noweb yes :wrap "src f90 :tangle (eval f) :comments org :exports none"
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#+NAME:f_of_c
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#+BEGIN_SRC python :var table=test :var rettyp="integer" :var fname=[] :results value :noweb yes :wrap "src f90 :tangle (eval f) :comments org :exports none"
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f_of_c_d = { '' : ''
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, 'qmckl_context' : 'integer (qmckl_context)'
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, 'qmckl_exit_code' : 'integer (qmckl_exit_code)'
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@ -38,10 +46,10 @@ f_of_c_d = { '' : ''
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, 'double' : 'real (c_double )'
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, 'char' : 'character'
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}
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#+END_SRC
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#+END_SRC
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#+NAME:c_of_f
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#+BEGIN_SRC python :var table=test :var rettyp="integer" :var fname=[] :results value :noweb yes :wrap "src f90 :tangle (eval f) :comments org :exports none"
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#+NAME:c_of_f
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#+BEGIN_SRC python :var table=test :var rettyp="integer" :var fname=[] :results value :noweb yes :wrap "src f90 :tangle (eval f) :comments org :exports none"
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ctypeid_d = { '' : ''
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, 'qmckl_context' : 'integer (qmckl_context)'
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, 'qmckl_exit_code' : 'integer (qmckl_exit_code)'
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, 'real*8' : 'real(c_double)'
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, 'character' : 'character(c_char)'
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}
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#+END_SRC
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#+END_SRC
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** Parse the table
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*** Parse the table
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#+NAME: parse_table
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#+BEGIN_SRC python :results none :noweb yes :exports none
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#+NAME: parse_table
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#+BEGIN_SRC python :results none :noweb yes :exports none
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def parse_table(table):
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result = []
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result.append(d)
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return result
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#+END_SRC
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#+END_SRC
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** Generates a C header
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*** Generates a C header
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#+NAME: generate_c_header
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#+BEGIN_SRC python :var table=[] :var rettyp=[] :var fname=[] :results drawer :noweb yes :wrap "src c :tangle (eval h_func) :comments org"
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#+NAME: generate_c_header
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#+BEGIN_SRC python :var table=[] :var rettyp=[] :var fname=[] :results drawer :noweb yes :wrap "src c :tangle (eval h_func) :comments org"
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<<parse_table>>
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results = []
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{results} ); """
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return template
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#+END_SRC
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#+END_SRC
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#+RESULTS: generate_c_header
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#+begin_src c :tangle (eval h_func) :comments org
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#+RESULTS: generate_c_header
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#+begin_src c :tangle (eval h_func) :comments org
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[] [] (
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);
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#+end_src
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#+end_src
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** Generates a C interface to the Fortran function
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*** Generates a C interface to the Fortran function
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#+NAME: generate_c_interface
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#+BEGIN_SRC python :var table=[] :var rettyp="integer" :var fname=[] :results value :noweb yes :wrap "src f90 :tangle (eval f) :comments org :exports none"
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#+NAME: generate_c_interface
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#+BEGIN_SRC python :var table=[] :var rettyp="integer" :var fname=[] :results value :noweb yes :wrap "src f90 :tangle (eval f) :comments org :exports none"
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<<c_of_f>>
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<<f_of_c>>
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<<parse_table>>
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]
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results='\n'.join(results)
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return results
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#+END_SRC
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#+END_SRC
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*** Generates a Fortran interface to the C function
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** Generates a Fortran interface to the C function
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#+NAME: generate_f_interface
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#+BEGIN_SRC python :var table=test :var rettyp="integer" :var fname=[] :results value :noweb yes :wrap "src f90 :tangle (eval fh) :comments org :exports none"
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#+NAME: generate_f_interface
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#+BEGIN_SRC python :var table=test :var rettyp="integer" :var fname=[] :results value :noweb yes :wrap "src f90 :tangle (eval fh) :comments org :exports none"
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<<c_of_f>>
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<<f_of_c>>
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<<parse_table>>
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@ -228,8 +235,8 @@ results += [ ""
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]
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results='\n'.join(results)
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return results
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#+END_SRC
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#+END_SRC
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#+RESULTS: generate_c_interface
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#+begin_src f90 :tangle (eval f) :comments org :exports none
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#+end_src
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#+RESULTS: generate_c_interface
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#+begin_src f90 :tangle (eval f) :comments org :exports none
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#+end_src
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