mirror of
https://github.com/TREX-CoE/qmckl.git
synced 2024-06-01 02:45:43 +02:00
Changed tabs into spaces
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parent
2b6a96518d
commit
7a5b5b096c
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@ -9,10 +9,10 @@ emacsclient -a "" \
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for INPUT in $@ ; do
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for INPUT in $@ ; do
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echo $INPUT
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echo $INPUT
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emacsclient \
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emacsclient \
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--no-wait \
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--no-wait \
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--socket-name=org_to_code \
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--socket-name=org_to_code \
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--eval "(find-file \"$INPUT\")" \
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--eval "(find-file \"$INPUT\")" \
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--eval "(org-html-export-to-html)"
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--eval "(org-html-export-to-html)"
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done
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done
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mv *.html ../docs
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mv *.html ../docs
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@ -10,9 +10,9 @@ emacsclient -a "" \
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for INPUT in $@ ; do
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for INPUT in $@ ; do
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emacsclient \
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emacsclient \
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--no-wait \
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--no-wait \
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--socket-name=org_to_code \
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--socket-name=org_to_code \
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--eval "(org-babel-tangle-file \"$INPUT\")"
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--eval "(org-babel-tangle-file \"$INPUT\")"
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done
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done
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emacsclient \
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emacsclient \
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@ -391,6 +391,13 @@ int qmckl_context_get_range(const qmckl_context context) {
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*** TODO Tests :noexport:
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*** TODO Tests :noexport:
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* Info about the molecular system
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** TODO =qmckl_context_set_nucl_coord=
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** TODO =qmckl_context_set_nucl_charge=
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** TODO =qmckl_context_set_elec_num=
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* End of files :noexport:
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* End of files :noexport:
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*** Header
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*** Header
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@ -11,7 +11,7 @@
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Function for the computation of distances between particles.
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Function for the computation of distances between particles.
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3 files are produced:
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4 files are produced:
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- a header file : =qmckl_distance.h=
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- a header file : =qmckl_distance.h=
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- a source file : =qmckl_distance.f90=
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- a source file : =qmckl_distance.f90=
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- a C test file : =test_qmckl_distance.c=
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- a C test file : =test_qmckl_distance.c=
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@ -82,11 +82,11 @@ MunitResult test_qmckl_distance() {
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*** Header
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*** Header
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#+BEGIN_SRC C :comments link :tangle qmckl_distance.h
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#+BEGIN_SRC C :comments link :tangle qmckl_distance.h
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qmckl_exit_code qmckl_distance_sq(qmckl_context context,
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qmckl_exit_code qmckl_distance_sq(qmckl_context context,
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char transa, char transb,
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char transa, char transb,
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int64_t m, int64_t n,
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int64_t m, int64_t n,
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double *A, int64_t lda,
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double *A, int64_t lda,
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double *B, int64_t ldb,
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double *B, int64_t ldb,
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double *C, int64_t ldc);
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double *C, int64_t ldc);
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#+END_SRC
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#+END_SRC
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*** Source
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*** Source
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@ -280,12 +280,12 @@ integer(c_int32_t) function test_qmckl_distance_sq(context) bind(C)
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do j=1,m
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do j=1,m
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do i=1,m
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do i=1,m
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A(i,j) = -10.d0 + dble(i+j)
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A(i,j) = -10.d0 + dble(i+j)
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end do
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end do
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end do
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end do
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do j=1,n
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do j=1,n
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do i=1,n
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do i=1,n
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B(i,j) = -1.d0 + dble(i*j)
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B(i,j) = -1.d0 + dble(i*j)
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end do
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end do
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end do
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end do
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@ -302,10 +302,10 @@ integer(c_int32_t) function test_qmckl_distance_sq(context) bind(C)
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do j=1,n
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do j=1,n
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do i=1,m
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do i=1,m
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x = (A(i,1)-B(j,1))**2 + &
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x = (A(i,1)-B(j,1))**2 + &
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(A(i,2)-B(j,2))**2 + &
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(A(i,2)-B(j,2))**2 + &
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(A(i,3)-B(j,3))**2
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(A(i,3)-B(j,3))**2
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if ( dabs(1.d0 - C(i,j)/x) > 1.d-14 ) return
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if ( dabs(1.d0 - C(i,j)/x) > 1.d-14 ) return
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end do
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end do
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end do
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end do
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@ -316,10 +316,10 @@ integer(c_int32_t) function test_qmckl_distance_sq(context) bind(C)
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do j=1,n
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do j=1,n
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do i=1,m
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do i=1,m
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x = (A(1,i)-B(j,1))**2 + &
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x = (A(1,i)-B(j,1))**2 + &
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(A(2,i)-B(j,2))**2 + &
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(A(2,i)-B(j,2))**2 + &
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(A(3,i)-B(j,3))**2
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(A(3,i)-B(j,3))**2
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if ( dabs(1.d0 - C(i,j)/x) > 1.d-14 ) return
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if ( dabs(1.d0 - C(i,j)/x) > 1.d-14 ) return
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end do
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end do
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end do
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end do
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@ -330,10 +330,10 @@ integer(c_int32_t) function test_qmckl_distance_sq(context) bind(C)
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do j=1,n
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do j=1,n
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do i=1,m
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do i=1,m
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x = (A(i,1)-B(1,j))**2 + &
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x = (A(i,1)-B(1,j))**2 + &
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(A(i,2)-B(2,j))**2 + &
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(A(i,2)-B(2,j))**2 + &
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(A(i,3)-B(3,j))**2
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(A(i,3)-B(3,j))**2
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if ( dabs(1.d0 - C(i,j)/x) > 1.d-14 ) return
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if ( dabs(1.d0 - C(i,j)/x) > 1.d-14 ) return
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end do
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end do
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end do
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end do
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@ -344,19 +344,19 @@ integer(c_int32_t) function test_qmckl_distance_sq(context) bind(C)
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do j=1,n
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do j=1,n
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do i=1,m
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do i=1,m
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x = (A(1,i)-B(1,j))**2 + &
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x = (A(1,i)-B(1,j))**2 + &
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(A(2,i)-B(2,j))**2 + &
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(A(2,i)-B(2,j))**2 + &
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(A(3,i)-B(3,j))**2
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(A(3,i)-B(3,j))**2
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if ( dabs(1.d0 - C(i,j)/x) > 1.d-14 ) return
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if ( dabs(1.d0 - C(i,j)/x) > 1.d-14 ) return
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end do
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end do
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end do
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end do
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test_qmckl_distance_sq = 0
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test_qmckl_distance_sq = 0
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deallocate(A,B,C)
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deallocate(A,B,C)
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end function test_qmckl_distance_sq
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end function test_qmckl_distance_sq
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#+END_SRC
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#+END_SRC
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#+BEGIN_SRC C :comments link :tangle test_qmckl_distance.c
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#+BEGIN_SRC C :comments link :tangle test_qmckl_distance.c
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int test_qmckl_distance_sq(qmckl_context context);
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int test_qmckl_distance_sq(qmckl_context context);
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munit_assert_int(0, ==, test_qmckl_distance_sq(context));
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munit_assert_int(0, ==, test_qmckl_distance_sq(context));
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