From 7a5b5b096ced8e73f24ac6712fd9d0ba969248ea Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Fri, 30 Oct 2020 16:22:29 +0100 Subject: [PATCH] Changed tabs into spaces --- src/create_doc.sh | 8 +++---- src/create_makefile.sh | 6 ++--- src/qmckl_context.org | 7 ++++++ src/qmckl_distance.org | 54 +++++++++++++++++++++--------------------- 4 files changed, 41 insertions(+), 34 deletions(-) diff --git a/src/create_doc.sh b/src/create_doc.sh index e85ff5b..ab6ba4d 100755 --- a/src/create_doc.sh +++ b/src/create_doc.sh @@ -9,10 +9,10 @@ emacsclient -a "" \ for INPUT in $@ ; do echo $INPUT emacsclient \ - --no-wait \ - --socket-name=org_to_code \ - --eval "(find-file \"$INPUT\")" \ - --eval "(org-html-export-to-html)" + --no-wait \ + --socket-name=org_to_code \ + --eval "(find-file \"$INPUT\")" \ + --eval "(org-html-export-to-html)" done mv *.html ../docs diff --git a/src/create_makefile.sh b/src/create_makefile.sh index 3ff14b9..60653d2 100755 --- a/src/create_makefile.sh +++ b/src/create_makefile.sh @@ -10,9 +10,9 @@ emacsclient -a "" \ for INPUT in $@ ; do emacsclient \ - --no-wait \ - --socket-name=org_to_code \ - --eval "(org-babel-tangle-file \"$INPUT\")" + --no-wait \ + --socket-name=org_to_code \ + --eval "(org-babel-tangle-file \"$INPUT\")" done emacsclient \ diff --git a/src/qmckl_context.org b/src/qmckl_context.org index 00ca914..e839078 100644 --- a/src/qmckl_context.org +++ b/src/qmckl_context.org @@ -391,6 +391,13 @@ int qmckl_context_get_range(const qmckl_context context) { *** TODO Tests :noexport: + +* Info about the molecular system + +** TODO =qmckl_context_set_nucl_coord= +** TODO =qmckl_context_set_nucl_charge= +** TODO =qmckl_context_set_elec_num= + * End of files :noexport: *** Header diff --git a/src/qmckl_distance.org b/src/qmckl_distance.org index 6795b98..8bee0eb 100644 --- a/src/qmckl_distance.org +++ b/src/qmckl_distance.org @@ -11,7 +11,7 @@ Function for the computation of distances between particles. -3 files are produced: +4 files are produced: - a header file : =qmckl_distance.h= - a source file : =qmckl_distance.f90= - a C test file : =test_qmckl_distance.c= @@ -82,11 +82,11 @@ MunitResult test_qmckl_distance() { *** Header #+BEGIN_SRC C :comments link :tangle qmckl_distance.h qmckl_exit_code qmckl_distance_sq(qmckl_context context, - char transa, char transb, - int64_t m, int64_t n, - double *A, int64_t lda, - double *B, int64_t ldb, - double *C, int64_t ldc); + char transa, char transb, + int64_t m, int64_t n, + double *A, int64_t lda, + double *B, int64_t ldb, + double *C, int64_t ldc); #+END_SRC *** Source @@ -280,12 +280,12 @@ integer(c_int32_t) function test_qmckl_distance_sq(context) bind(C) do j=1,m do i=1,m - A(i,j) = -10.d0 + dble(i+j) + A(i,j) = -10.d0 + dble(i+j) end do end do do j=1,n do i=1,n - B(i,j) = -1.d0 + dble(i*j) + B(i,j) = -1.d0 + dble(i*j) end do end do @@ -302,10 +302,10 @@ integer(c_int32_t) function test_qmckl_distance_sq(context) bind(C) do j=1,n do i=1,m - x = (A(i,1)-B(j,1))**2 + & - (A(i,2)-B(j,2))**2 + & - (A(i,3)-B(j,3))**2 - if ( dabs(1.d0 - C(i,j)/x) > 1.d-14 ) return + x = (A(i,1)-B(j,1))**2 + & + (A(i,2)-B(j,2))**2 + & + (A(i,3)-B(j,3))**2 + if ( dabs(1.d0 - C(i,j)/x) > 1.d-14 ) return end do end do @@ -316,10 +316,10 @@ integer(c_int32_t) function test_qmckl_distance_sq(context) bind(C) do j=1,n do i=1,m - x = (A(1,i)-B(j,1))**2 + & - (A(2,i)-B(j,2))**2 + & - (A(3,i)-B(j,3))**2 - if ( dabs(1.d0 - C(i,j)/x) > 1.d-14 ) return + x = (A(1,i)-B(j,1))**2 + & + (A(2,i)-B(j,2))**2 + & + (A(3,i)-B(j,3))**2 + if ( dabs(1.d0 - C(i,j)/x) > 1.d-14 ) return end do end do @@ -330,10 +330,10 @@ integer(c_int32_t) function test_qmckl_distance_sq(context) bind(C) do j=1,n do i=1,m - x = (A(i,1)-B(1,j))**2 + & - (A(i,2)-B(2,j))**2 + & - (A(i,3)-B(3,j))**2 - if ( dabs(1.d0 - C(i,j)/x) > 1.d-14 ) return + x = (A(i,1)-B(1,j))**2 + & + (A(i,2)-B(2,j))**2 + & + (A(i,3)-B(3,j))**2 + if ( dabs(1.d0 - C(i,j)/x) > 1.d-14 ) return end do end do @@ -344,19 +344,19 @@ integer(c_int32_t) function test_qmckl_distance_sq(context) bind(C) do j=1,n do i=1,m - x = (A(1,i)-B(1,j))**2 + & - (A(2,i)-B(2,j))**2 + & - (A(3,i)-B(3,j))**2 - if ( dabs(1.d0 - C(i,j)/x) > 1.d-14 ) return + x = (A(1,i)-B(1,j))**2 + & + (A(2,i)-B(2,j))**2 + & + (A(3,i)-B(3,j))**2 + if ( dabs(1.d0 - C(i,j)/x) > 1.d-14 ) return end do end do - + test_qmckl_distance_sq = 0 - + deallocate(A,B,C) end function test_qmckl_distance_sq #+END_SRC - + #+BEGIN_SRC C :comments link :tangle test_qmckl_distance.c int test_qmckl_distance_sq(qmckl_context context); munit_assert_int(0, ==, test_qmckl_distance_sq(context));