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Made documentation vectors, matrices, conversion functions square for easier code comprehenisibility.
This commit is contained in:
Francois Coppens
parent
41745409a0
commit
bb8377edc8
@ -110,21 +110,21 @@ subroutine convert(upds, s_inv, Updates, Inverse, nupdates, lds, dim)
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integer*8 , intent(in) :: lds, dim, nupdates
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real*8 , intent(in) :: upds(nupdates * lds)
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real*8 , intent(in) :: s_inv(dim * lds)
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real*8 , intent(out) , dimension(lds, nupdates) :: Updates
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real*8 , intent(out) , dimension(dim, lds) :: Inverse
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real*8 , intent(out) , dimension(dim, nupdates) :: Updates
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real*8 , intent(out) , dimension(dim, dim) :: Inverse
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integer*8 :: i, j
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! Construct Updates: lds x nupdates
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do i = 1, nupdates
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do j = 1, lds
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do j = 1, dim
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Updates(j, i) = upds((i - 1) * lds + j)
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end do
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end do
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! Construct Inverse: dim x lds
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do i = 1, dim
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do j = 1, lds
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do j = 1, dim
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Inverse(i, j) = s_inv((i - 1) * lds + j)
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end do
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end do
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@ -135,14 +135,14 @@ end subroutine convert
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subroutine copy_back_inv(Inverse, s_inv, lds, dim)
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implicit none
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integer*8 , intent(in) :: lds, dim
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real*8 , intent(in) , dimension(dim, lds) :: Inverse
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real*8 , intent(in) , dimension(dim, dim) :: Inverse
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real*8 , intent(out) :: s_inv(dim * lds)
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integer*8 :: i, j
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! Copy updated inverse back to s_inv
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do i = 1, dim
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do j = 1, lds
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do j = 1, dim
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s_inv((i - 1) * lds + j) = Inverse(i, j)
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end do
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end do
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@ -150,17 +150,17 @@ end subroutine copy_back_inv
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#+end_src
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#+begin_src f90 :tangle (eval f) :comment org :exports none
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subroutine copy_back_lu(Later_updates, later_upds, lds, nupdates)
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subroutine copy_back_lu(Later_updates, later_upds, lds, dim, nupdates)
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implicit none
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integer*8 , intent(in) :: lds, nupdates
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real*8 , intent(in) , dimension(lds, nupdates) :: Later_updates
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integer*8 , intent(in) :: lds, dim, nupdates
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real*8 , intent(in) , dimension(dim, nupdates) :: Later_updates
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real*8 , intent(out) :: later_upds(nupdates * lds)
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integer*8 :: i, j
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! Copy updated inverse back to s_inv
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do i = 1, nupdates
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do j = 1, lds
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do j = 1, dim
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later_upds((i - 1) * lds + j) = Later_updates(j, i)
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end do
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end do
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@ -188,10 +188,10 @@ integer function qmckl_sm_naive_doc_f(context, &
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real*8 , intent(inout) :: s_inv(dim * lds)
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real*8 , intent(inout) :: determinant
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real*8 , dimension(lds, nupdates) :: Updates
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real*8 , dimension(dim, lds) :: Inverse
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real*8 , dimension(dim, nupdates) :: Updates
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real*8 , dimension(dim, dim) :: Inverse
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real*8 , dimension(dim) :: C
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real*8 , dimension(lds) :: D
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real*8 , dimension(dim) :: D
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real*8 :: denominator, idenominator, update
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integer*8 :: i, j, l, row
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@ -843,16 +843,14 @@ integer function qmckl_sm_splitting_core_doc_f( &
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integer*8 , intent(inout) :: Later_index(nupdates)
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real*8 , intent(inout) :: later_upds(lds * nupdates)
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real*8 , dimension(lds, nupdates) :: Updates
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real*8 , dimension(lds, nupdates) :: Later_updates
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real*8 , dimension(dim, lds) :: Inverse
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real*8 , dimension(dim, nupdates) :: Updates
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real*8 , dimension(dim, nupdates) :: Later_updates
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real*8 , dimension(dim, dim) :: Inverse
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real*8 , dimension(dim) :: C
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real*8 , dimension(lds) :: D
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real*8 , dimension(dim) :: D
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real*8 :: denominator, idenominator, update
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integer*8 :: i, j, l, row
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write(*,*) "Entering 'qmckl_sm_splittinig_core_doc_f'"
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info = QMCKL_FAILURE
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if (context == QMCKL_NULL_CONTEXT) then
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@ -864,7 +862,6 @@ integer function qmckl_sm_splitting_core_doc_f( &
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! matrices 'Updates' and 'Inverse'.
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call convert(upds, s_inv, Updates, Inverse, nupdates, lds, dim)
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l = 1;
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! For each update do...
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do while (l < nupdates + 1)
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@ -917,12 +914,10 @@ integer function qmckl_sm_splitting_core_doc_f( &
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! Copy updated inverse and later updates
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! back to s_inv and later_upds
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call copy_back_inv(Inverse, s_inv, lds, dim)
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call copy_back_lu(Later_Updates, later_upds, lds, nupdates)
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call copy_back_lu(Later_Updates, later_upds, lds, dim, nupdates)
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info = QMCKL_SUCCESS
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write(*,*) "Leaving 'qmckl_sm_splittinig_core_doc_f'"
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end function qmckl_sm_splitting_core_doc_f
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#+end_src
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@ -1492,8 +1487,8 @@ integer function qmckl_woodbury_2x2_doc_f(&
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real*8 , dimension(lds, 2) :: Updates
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real*8 , dimension(dim, lds) :: Inverse
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real*8 , dimension(dim) :: C
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real*8 , dimension(lds) :: D
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real*8 , dimension(dim, 2) :: C
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real*8 , dimension(2, dim) :: D
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real*8 :: denominator, idenominator, update
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integer*8 :: i, j, l, row
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@ -1508,6 +1503,13 @@ integer function qmckl_woodbury_2x2_doc_f(&
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! matrices 'Updates' and 'Inverse'.
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call convert(upds, s_inv, Updates, Inverse, int(2,8), lds, dim)
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! Compute C(dim,2) = Inverse(dim,dim) x Updates(dim,2)
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do i = 1, dim
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do j = 1, dim
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C(i,1) = C(i,1) + Inverse(1,j) * Updates(j,1)
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C(i,2) = C(i,1) + Inverse(1,j) * Updates(j,2)
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end do
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end do
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! Copy updated inverse and later updates
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@ -1828,7 +1830,16 @@ qmckl_exit_code qmckl_woodbury_2x2(const qmckl_context context,
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determinant);
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}
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#else
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return qmckl_woodbury_2x2_doc(
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// return qmckl_woodbury_2x2_doc(
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// context,
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// LDS,
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// Dim,
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// Updates,
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// Updates_index,
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// breakdown,
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// Slater_inv,
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// determinant);
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return qmckl_woodbury_2x2_hpc(
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context,
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LDS,
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Dim,
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@ -1988,9 +1999,7 @@ integer recursive function qmckl_sm_splitting_doc_f( &
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integer*8 :: Later
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integer*8 , dimension(nupdates) :: Later_index
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real*8 , dimension(lds * nupdates) :: Later_updates
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write(*,*) "Entering 'qmckl_sm_splitting_doc_f'"
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real*8 , dimension(dim * nupdates) :: Later_updates
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info = QMCKL_FAILURE
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@ -2030,8 +2039,6 @@ integer recursive function qmckl_sm_splitting_doc_f( &
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info = QMCKL_SUCCESS
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write(*,*) "Leaving 'qmckl_sm_splitting_doc_f'"
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end function qmckl_sm_splitting_doc_f
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#+end_src
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@ -2057,21 +2064,16 @@ integer(c_int32_t) function qmckl_sm_splitting_doc &
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integer (c_int64_t) , intent(in) , value :: LDS
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integer (c_int64_t) , intent(in) , value :: Dim
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integer (c_int64_t) , intent(in) , value :: N_updates
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real (c_double ) , intent(in) :: Updates(LDS*N_updates)
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real (c_double ) , intent(in) :: Updates(N_updates*LDS)
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integer (c_int64_t) , intent(in) :: Updates_index(N_updates)
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real (c_double ) , intent(in) , value :: breakdown
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real (c_double ) , intent(inout) :: Slater_inv(Dim*LDS)
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real (c_double ) , intent(inout) :: determinant
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integer(c_int32_t), external :: qmckl_sm_splitting_doc_f
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write(*,*) "Entering 'qmckl_sm_splitting_doc'"
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info = qmckl_sm_splitting_doc_f &
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(context, LDS, Dim, N_updates, Updates, Updates_index, breakdown, Slater_inv, determinant)
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write(*,*) "Leaving 'qmckl_sm_splitting_doc'"
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end function qmckl_sm_splitting_doc
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#+end_src
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@ -2215,8 +2217,6 @@ qmckl_exit_code qmckl_sm_splitting(
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double* Slater_inv,
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double* determinant) {
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printf("Entering 'qmckl_sm_splitting'\n");
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if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
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return qmckl_failwith(
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context,
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@ -2248,8 +2248,6 @@ qmckl_exit_code qmckl_sm_splitting(
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determinant);
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#endif
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printf("Leaving 'qmckl_sm_splitting'\n");
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return QMCKL_SUCCESS;
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}
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#+end_src
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